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DOE OSTI2020

Materials Data on V3Bi(PbO4)3 by Materials Project

Pb3BiV3O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCe3V4O16 by Materials Project

CaCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Ce–O bond lengths. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.51 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl32Si8O37 by Materials Project

Tl32Si8O37 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Tl+1.31+ sites. In the first Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.60 Å. In the second Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.76 Å. In the third Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.78 Å. In the fourth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.68 Å. In the fifth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–2.65 Å. In the sixth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.67 Å. In the seventh Tl+1.31+ site, Tl+1.31+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.22 Å. In the eighth Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.86 Å. In the ninth Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.24 Å. In the tenth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.65 Å. In the eleventh Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.66–3.06 Å. In the twelfth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.73 Å. In the thirteenth Tl+1.31+ site, Tl+1.31+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.95 Å. In the fourteenth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.52–2.64 Å. In the fifteenth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.62 Å. In the sixteenth Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.16 Å. In the seventeenth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.07–2.32 Å. In the eighteenth Tl+1.31+ site, Tl+1.31+ is bonded to four O2- atoms to form distorted TlO4 trigonal pyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.61–2.74 Å. In the nineteenth Tl+1.31+ site, Tl+1.31+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.78 Å. In the twentieth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.67 Å. In the twenty-first Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–2.63 Å. In the twenty-second Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–2.88 Å. In the twenty-third Tl+1.31+ site, Tl+1.31+ is bonded to four O2- atoms to form TlO4 trigonal pyramids that share corners with three SiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.07–2.33 Å. In the twenty-fourth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.13–2.24 Å. In the twenty-fifth Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.72 Å. In the twenty-sixth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.45–2.69 Å. In the twenty-seventh Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.02–2.89 Å. In the twenty-eighth Tl+1.31+ site, Tl+1.31+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.58 Å. In the twenty-ninth Tl+1.31+ site, Tl+1.31+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Tl–O bond lengths. In the thirtieth Tl+1.31+ site, Tl+1.31+ is bonded to four O2- atoms to form distorted TlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.14–2.25 Å. In the thirty-first Tl+1.31+ site, Tl+1.31+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.68 Å. In the thirty-second Tl+1.31+ site, Tl+1.31+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.52–3.06 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 tetrahedra and a cornercorner with one TlO4 trigonal pyramid. There is two shorter (1.64 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 tetrahedra and a cornercorner with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TlO4 trigonal pyramid. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one TlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Tl+1.31+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl+1.31+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl+1.31+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl+1.31+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Tl+1.31+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl+1.31+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Tl+1.31+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Tl+1.31+ atoms. In the nineteenth O2- site, O2- is bonded to four Tl+1.31+ atoms to form distorted corner-sharing OTl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Tl+1.31+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Tl+1.31+ and one Si4+ atom to form distorted corner-sharing OTl3Si tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl+1.31+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl+1.31+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tl+1.31+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4P3C(NO4)3 by Materials Project

CN3Sn4(PO4)3 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional and consists of four guanidine molecules and one Sn4(PO4)3 framework. In the Sn4(PO4)3 framework, there are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.13 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyRe3O16 by Materials Project

(Dy(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Dy(ReO5)3 framework. In the Dy(ReO5)3 framework, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Dy atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Dy atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Dy atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a linear geometry to one Dy and one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Mg2(PO4)14 by Materials Project

Ca19Mg2(PO4)14 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.71 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.71 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.38 Å) and three longer (2.65 Å) Ca–O bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 1-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 3-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three 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 three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdRe3(H2O5)3 by Materials Project

NdRe3(H2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.56 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.77 Å) Re–O bond length. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.77 Å) Re–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4AlSi5(NO)7 by Materials Project

Sm4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.72 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.42 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to three N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.85 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Sm–N bond distances ranging from 2.19–2.54 Å. The Sm–O bond length is 2.66 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.27–2.54 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.49 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.39 Å) and one longer (2.59 Å) Sm–N bond lengths. There are a spread of Sm–O bond distances ranging from 2.29–2.42 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to six N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.48–2.93 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.66 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.21–2.45 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.43–2.81 Å. There are one shorter (2.30 Å) and one longer (2.42 Å) Sm–O bond lengths. In the ninth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.23–2.94 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Sm–O bond lengths. In the tenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.30–3.03 Å. There are one shorter (2.36 Å) and one longer (2.98 Å) Sm–O bond lengths. In the eleventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Sm–N bond distances ranging from 2.40–2.62 Å. There are one shorter (2.28 Å) and one longer (2.63 Å) Sm–O bond lengths. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Sm–N bond distances ranging from 2.40–2.68 Å. There are a spread of Sm–O bond distances ranging from 2.51–2.79 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four O2- atoms. The Al–N bond length is 1.90 Å. There are a spread of Al–O bond distances ranging from 1.82–2.17 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and a cornercorner with one SiN3O trigonal pyramid. There is two shorter (1.89 Å) and one longer (2.02 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the third Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.75 Å. There is one shorter (1.66 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.68 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–N bond length. There is one shorter (1.64 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a water-like geometry to one N3- and one O2- atom. The Si–N bond length is 1.82 Å. The Si–O bond length is 1.66 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.76 Å) and one longer (1.81 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.72 Å) and one longer (1.89 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O trigonal pyramids that share a cornercorner with one AlN3O tetrahedra and a cornercorner with one SiN2O2 tetrahedra. There are a spread of Si–N bond distances ranging from 1.79–2.07 Å. The Si–O bond length is 1.81 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.73 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) Si–N bond length. There is one shorter (1.71 Å) and one longer (1.82 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.71 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.71 Å) and one longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.69 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one AlN3O tetrahedra. There is one shorter (1.69 Å) and one longer (1.79 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two Si4+ and one N3- atom. The N–N bond length is 1.51 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three Sm3+ and one N3- atom. The N–N bond length is 1.45 Å. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to one Sm3+, two Si4+, and one N3- atom. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. The N–N bond length is 1.53 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. The N–N bond length is 1.55 Å. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+, one Al3+, and one N3- atom. In the seventeenth N3- site, N3- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one N3- atom. In the eighteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Sm3+, one Si4+, and one N3- atom. In the nineteenth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to three Sm3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 2-coordinate geometry to two Sm3+ and two Si4+ atoms. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and 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 2-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O21Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Ca3B5O21Cl2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.68 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.64 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There is three shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one B, and one O atom. The O–O bond length is 1.56 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.25 Å. The O–Cl bond length is 1.99 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Si21Au2 by Materials Project

Ba4Au2Si21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.65 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.43–3.73 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twelve Si+0.57- atoms. There are a spread of Ba–Si bond distances ranging from 3.44–3.84 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. All Au–Si bond lengths are 2.49 Å. In the second Au2+ site, Au2+ is bonded in a tetrahedral geometry to four Si+0.57- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Au–Si bond lengths. There are thirteen inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.49 Å. In the second Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and two Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the fourth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and three Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the fifth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and two Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and three Si+0.57- atoms. There are two shorter (2.40 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si+0.57- site, Si+0.57- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.57- atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eighth Si+0.57- site, Si+0.57- is bonded in a distorted single-bond geometry to three Ba2+, one Au2+, and three Si+0.57- atoms. Both Si–Si bond lengths are 2.41 Å. In the ninth Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.36 Å. In the tenth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.41 Å. In the eleventh Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. The Si–Si bond length is 2.38 Å. In the twelfth Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.57- atoms. In the thirteenth Si+0.57- site, Si+0.57- is bonded in a distorted tetrahedral geometry to four Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S3O20 by Materials Project

Pr2S3O16(O2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Pr2S3O16 framework. In the Pr2S3O16 framework, there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.56 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.53 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the third O site, O is bonded in a linear geometry to one Pr and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a linear geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the eighth O site, O is bonded in a linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgFe4(S3O23)2 by Materials Project

MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.07 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2S3O23 by Materials Project

FeSO7Fe(SO6)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four molecular oxygen molecules, two Fe(SO6)2 clusters, and two FeSO7 clusters. In each Fe(SO6)2 cluster, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.41 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Fe and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In each FeSO7 cluster, Fe is bonded in a see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.66–1.84 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4In9Si14 by Materials Project

K4In9Si14 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are a spread of K–Si bond distances ranging from 3.62–3.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are six shorter (3.61 Å) and two longer (3.63 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are six shorter (3.62 Å) and two longer (3.63 Å) K–Si bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three Si+1.14- atoms. There are two shorter (3.64 Å) and one longer (3.72 Å) K–Si bond lengths. There are five inequivalent In+1.33+ sites. In the first In+1.33+ site, In+1.33+ is bonded in a tetrahedral geometry to four Si+1.14- atoms. All In–Si bond lengths are 2.67 Å. In the second In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) In–Si bond lengths. In the third In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are a spread of In–Si bond distances ranging from 2.66–2.69 Å. In the fourth In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) In–Si bond lengths. In the fifth In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are a spread of In–Si bond distances ranging from 2.65–2.72 Å. There are ten inequivalent Si+1.14- sites. In the first Si+1.14- site, Si+1.14- is bonded in a tetrahedral geometry to four Si+1.14- atoms. All Si–Si bond lengths are 2.46 Å. In the second Si+1.14- site, Si+1.14- is bonded in a tetrahedral geometry to four Si+1.14- atoms. All Si–Si bond lengths are 2.47 Å. In the third Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. The Si–Si bond length is 2.42 Å. In the fourth Si+1.14- site, Si+1.14- is bonded in a 7-coordinate geometry to three K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.40 Å. In the fifth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.40 Å. In the sixth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. The Si–Si bond length is 2.43 Å. In the seventh Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. In the eighth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to three K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.41 Å. In the ninth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent In+1.33+, and two Si+1.14- atoms. In the tenth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent In+1.33+, and two Si+1.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPO4 by Materials Project

BaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.42 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. 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 1.54–1.57 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 1.54–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B(HC)2 by Materials Project

B(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one B(CH)2 cluster. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to two C+2.50- and two H1+ atoms. Both B–C bond lengths are 1.52 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to two C+2.50- and two H1+ atoms. Both B–C bond lengths are 1.52 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to two C+2.50- and two H1+ atoms. Both B–C bond lengths are 1.52 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. There are six inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. The C–C bond length is 1.25 Å. In the second C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. The C–C bond length is 1.26 Å. In the third C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. The C–C bond length is 1.25 Å. In the fourth C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. In the fifth C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. In the sixth C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu6(PO7)3 by Materials Project

(CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.59 Å. In the second Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.57 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.56 Å. There are three 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 1.52–1.60 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 1.51–1.60 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 1.51–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiMnPCO7 by Materials Project

Na2LiMnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.70 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.38–2.84 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.23 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 2.09–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.62 Å. In the fourth 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 2.03–2.33 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.14–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Li1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Na1+, one Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing ONaLiMnP tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to one Na1+, two Li1+, and one C4+ atom to form distorted edge-sharing ONaLi2C tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Li1+, and one C4+ atom.

36 MATERIALS SCIENCE↗