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DOE OSTI2020

Materials Data on Zr(PO3)4 by Materials Project

Zr(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.37 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.37 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.05 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.65 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. In the eighth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share an edgeedge with one CaO6 octahedra and edges with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.69 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.49 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.71 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. There are eighteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.57 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the sixth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the seventh Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.54 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.91 Å. In the eleventh Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the twelfth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the thirteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.89 Å. In the fourteenth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. In the fifteenth Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.91 Å. In the seventeenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the eighteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.80 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the forty-sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-seventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te trigonal pyramids. In the forty-eighth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra. In the forty-ninth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project

(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo9O26 by Materials Project

Mo9O26 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo9O26 sheet oriented in the (-1, 0, 1) direction. there are eighteen inequivalent Mo+5.78+ sites. In the first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. In the second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.43 Å. In the third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. In the fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. In the fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.45 Å. In the sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.39 Å. In the eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. In the ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the tenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the eleventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.44 Å. In the twelfth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.43 Å. In the thirteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.49 Å. In the fourteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the sixteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.42 Å. In the seventeenth Mo+5.78+ site, Mo+5.78+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.80 Å) Mo–O bond length. In the eighteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.11 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Mo+5.78+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mo+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.78+ atoms. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.78+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+5.78+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Mo+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C68OF20 by Materials Project

(CF3)4C64OF8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight fluoroform molecules and two C64OF8 clusters. In each C64OF8 cluster, there are sixty-four inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.53–1.56 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the eleventh C site, C is bonded in a water-like geometry to one C and two F atoms. The C–C bond length is 1.56 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded in a distorted single-bond geometry to two C and one O atom. There is one shorter (1.49 Å) and one longer (1.50 Å) C–C bond length. The C–O bond length is 1.45 Å. In the sixteenth C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.52–1.57 Å. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.50 Å. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.36 Å. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.54 Å. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.38 Å) and one longer (1.44 Å) C–C bond length. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.45 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the twenty-fifth C site, C is bonded in a water-like geometry to one C and two F atoms. The C–C bond length is 1.57 Å. Both C–F bond lengths are 1.37 Å. In the twenty-sixth C site, C is bonded in a water-like geometry to one C and two F atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the twenty-seventh C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) C–C bond length. In the twenty-eighth C site, C is bonded in a distorted single-bond geometry to two C and one O atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.42 Å. In the twenty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the thirtieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the thirty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.44 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.36 Å. In the thirty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the thirty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the thirty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the fortieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.44 Å) C–C bond length. In the forty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the forty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the forty-third C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.45 Å. In the forty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) C–C bond length. In the forty-fifth C site, C is bonded in a water-like geometry to one C and two F atoms. Both C–F bond lengths are 1.37 Å. In the forty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. In the forty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the forty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) C–C bond length. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fiftieth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.54 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the fifty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.44 Å. In the fifty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-second C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-third C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. O is bonded in a 2-coordinate geometry to two C atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In the eighth F site, F is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twenty-seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirtieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the thirty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the thirty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Te4ClO15 by Materials Project

Nb3Te4O15Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.83–2.26 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.25 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are sixteen inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.25 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.21 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.21 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.33 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.25 Å. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. The Te–Cl bond length is 3.19 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.32 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. The Te–Cl bond length is 3.35 Å. In the tenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.26 Å. In the eleventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.28 Å. In the twelfth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the thirteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.35 Å. In the fourteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.35 Å. In the fifteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.27 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.16 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.27 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.31 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.35 Å. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifty-fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Zr12Se61 by Materials Project

K16Zr12Se61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.41–3.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.33–3.83 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.53–3.93 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.40–3.68 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.34–3.63 Å. In the seventh K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.87 Å. In the eighth K site, K is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.80 Å. In the ninth K site, K is bonded to eight Se atoms to form distorted KSe8 hexagonal bipyramids that share a cornercorner with one ZrSe8 hexagonal bipyramid, corners with two ZrSe7 pentagonal bipyramids, edges with two ZrSe8 hexagonal bipyramids, and an edgeedge with one ZrSe7 pentagonal bipyramid. There are a spread of K–Se bond distances ranging from 3.34–3.71 Å. In the tenth K site, K is bonded in a 10-coordinate geometry to ten Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.87 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.36–3.62 Å. In the twelfth K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.85 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.35–3.96 Å. In the fourteenth K site, K is bonded in a 11-coordinate geometry to eleven Se atoms. There are a spread of K–Se bond distances ranging from 3.55–4.00 Å. In the fifteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.29–3.77 Å. In the sixteenth K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.42–3.79 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.87 Å. In the third Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. In the fourth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.89 Å. In the fifth Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe8 hexagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.58–2.93 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.73–2.98 Å. In the seventh Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.98 Å. In the eighth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share a cornercorner with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the ninth Zr site, Zr is bonded to eight Se atoms to form distorted ZrSe8 hexagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid and a faceface with one ZrSe7 pentagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded to eight Se atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.88 Å. In the eleventh Zr site, Zr is bonded to seven Se atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one KSe8 hexagonal bipyramid, an edgeedge with one ZrSe7 pentagonal bipyramid, and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.60–2.88 Å. In the twelfth Zr site, Zr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.94 Å. There are sixty-one inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.46 Å) and one longer (2.94 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.48 Å. In the fourth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.86 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the sixth Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the eighth Se site, Se is bonded in a 4-coordinate geometry to two K, one Zr, and one Se atom. In the ninth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the tenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the eleventh Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2.42 Å. In the twelfth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the thirteenth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifteenth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.45 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the seventeenth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the eighteenth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the nineteenth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twentieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-first Se site, Se is bonded in a 4-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-second Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the twenty-third Se site, Se is bonded in a 1-coordinate geometry to four K, one Zr, and one Se atom. In the twenty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K and two Zr atoms. In the twenty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. There are one shorter (2.47 Å) and one longer (2.96 Å) Se–Se bond lengths. In the twenty-seventh Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the twenty-eighth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the twenty-ninth Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and one Se atom. In the thirtieth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.43 Å. In the thirty-first Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the thirty-second Se site, Se is bonded in a 1-coordinate geometry to two K, one Zr, and two Se atoms. There are one shorter (2.41 Å) and one longer (2.89 Å) Se–Se bond lengths. In the thirty-third Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.45 Å. In the thirty-fourth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the thirty-fifth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.47 Å. In the thirty-sixth Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. In the thirty-seventh Se site, Se is bonded in a 6-coordinate geometry to two K, two Zr, and two Se atoms. The Se–Se bond length is 2.47 Å. In the thirty-eighth Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.41 Å. In the thirty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. In the fortieth Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. In the forty-first Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the forty-second Se site, Se is bonded in a 2-coordinate geometry to three K, one Zr, and one Se atom. The Se–Se bond length is 2.39 Å. In the forty-third Se site, Se is bonded in a 5-coordinate geometry to three K, one Zr, and one Se atom. In the forty-fourth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-fifth Se site, Se is bonded in a distorted trigonal bipyramidal geometry to three K and two Zr atoms. In the forty-sixth Se site, Se is bonded in a 2-coordinate geometry to two K, two Zr, and one Se atom. In the forty-seventh Se site, Se is bonded in a 2-coordinate geometry to two K, one Zr, and two Se atoms. In the forty-eighth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. In the forty-ninth Se site, Se is bonded in a 5-coordinate geometry to two K, two Zr, and one Se atom. The Se–Se bond length is 2.42 Å. In the fiftieth Se site, Se is bonded in a 4-coordinate geometry to one K, two Zr, and one Se atom. The Se–Se bond length is 2.40 Å. In the fifty-first Se site, Se is bonded in a 1-coordinate geometry to three K, one Zr, and two Se atoms. The Se–Se bond length is 2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb26O53 by Materials Project

Sb26O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sb+4.08+ sites. In the first Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.67 Å. In the second Sb+4.08+ site, Sb+4.08+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.92–1.98 Å. In the third Sb+4.08+ site, Sb+4.08+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the fifth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.26 Å. In the sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.67 Å. In the seventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.23 Å) Sb–O bond lengths. In the eighth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. In the ninth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.24 Å. In the tenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the eleventh Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.24 Å. In the twelfth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the thirteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.25 Å. In the fourteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the fifteenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.30 Å. In the sixteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventeenth Sb+4.08+ site, Sb+4.08+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.25 Å. In the eighteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.01 Å) and two longer (2.05 Å) Sb–O bond lengths. In the nineteenth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the twentieth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.27 Å. In the twenty-first Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the twenty-second Sb+4.08+ site, Sb+4.08+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–68°. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the twenty-third Sb+4.08+ site, Sb+4.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.13 Å. In the twenty-fourth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the twenty-fifth Sb+4.08+ site, Sb+4.08+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. In the twenty-sixth Sb+4.08+ site, Sb+4.08+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.74 Å. There are fifty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb+4.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb+4.08+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb+4.08+ and one O2- atom. The O–O bond length is 1.46 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the thirty-fifth O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb+4.08+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+4.08+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.08+ and one O2- atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Sb+4.08+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.08+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.08+ atoms. In the fiftieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.08+ atoms. In the fifty-first O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-second O2- site, O2- is bonded in a water-like geometry to two Sb+4.08+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Bi9O14)2 by Materials Project

CdCd(Bi9O14)4 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cd(Bi9O14)4 framework. In the Cd(Bi9O14)4 framework, Cd2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.75 Å) Cd–O bond lengths. There are thirty-six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.03 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.85 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.01 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.69 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.92 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.40 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.51 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.50 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.58 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.67 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.86 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.96 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.78 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.98 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.91 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Bi3+ and two O2- atoms. There are one shorter (1.51 Å) and one longer (2.55 Å) O–O bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form distorted corner-sharing OCdBi3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fiftieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the fifty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Bi3+ and one O2- atom. In the fifty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8(P2O9)3 by Materials Project

Bi8(P2O9)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–3.02 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.01 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.92 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.99 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.56 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.60 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.97 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.68 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.60 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.04 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.72 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.68 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.74 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.73 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.66 Å. In the twelfth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Bi3+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. The O–O bond length is 2.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the thirtieth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two O2- atoms. The O–O bond length is 1.50 Å. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca18Eu2P12(SO16)3 by Materials Project

Ca18Eu2P12(SO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.95 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.99 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the ninth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. In the tenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.83 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.01 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to one S and five O atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. Both Ca–S bond lengths are 3.02 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. In the seventeenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to two S and six O atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.39–3.17 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to two S and six O atoms. Both Eu–S bond lengths are 2.92 Å. There are a spread of Eu–O bond distances ranging from 2.40–3.17 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. In the second S site, S is bonded in an octahedral geometry to six Ca atoms. In the third S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La18AlSi11O52 by Materials Project

Sr2La18AlSi11O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.96 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. There are eighteen inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the second La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.79 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.71 Å. In the eighth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.92 Å. In the ninth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.89 Å. In the seventeenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. Al is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fourth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three La and one Al atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to one Sr, two La, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Al12Si12(AgO24)2 by Materials Project

Ca5Al12Si12(AgO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.55 Å. In the fifth Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.49 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.61 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.82 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.68 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Ag1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ta4S25 by Materials Project

Rb6Ta4S25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.69 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.74 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.70 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.95 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.90 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.71 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.97 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.96 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.95 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.88 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. There are fifty inequivalent S+1.04- sites. In the first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the third S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the tenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the twelfth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the fourteenth S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the fifteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.04- atom. In the sixteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the seventeenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eighteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the nineteenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twentieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the twenty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-second S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the twenty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the twenty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twenty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the twenty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the twenty-eighth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) S–S bond lengths. In the twenty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the thirtieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the thirty-second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirty-fourth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-seventh S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the thirty-eighth S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. In the thirty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fortieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the forty-first S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the forty-second S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. The S–S bond length is 2.06 Å. In the forty-third S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the forty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. In the forty-fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the forty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the forty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the forty-eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the forty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fiftieth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr3F10 by Materials Project

KEr3F10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.81 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. In the seventh K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.79 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are one shorter (2.79 Å) and three longer (2.80 Å) K–F bond lengths. There are sixteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.40 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the seventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.35 Å. In the eighth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.39 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.39 Å. In the eleventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the twelfth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fourteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.42 Å. In the fifteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.42 Å. In the sixteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. There are fifty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the twenty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the thirty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fortieth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the forty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the forty-fifth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-seventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fifty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifty-second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNbP4O13 by Materials Project

LiNbP4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (1.88 Å) Li–O bond length. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗