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DOE OSTI2020

Materials Data on Rb5Th(PS4)3 by Materials Project

Rb5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.78 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.78 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ge2O7 by Materials Project

Gd2Ge2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.59 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.52 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.74 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.68 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.84 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.59 Å. In the ninth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. In the tenth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.76 Å. In the eleventh Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.63 Å. In the twelfth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.70 Å. There are twelve inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.90 Å. In the third Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–2.43 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GdO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the ninth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. In the tenth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the eleventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.90 Å. In the twelfth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GdO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Ge4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Ge4+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ge4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ge4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ge4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ge4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Nb4S13O3 by Materials Project

Ba6Nb4S13O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.33 Å. Both Ba–O bond lengths are 2.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.23–3.74 Å. The Ba–O bond length is 2.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven S2- and two O2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. Both Ba–O bond lengths are 2.88 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to two equivalent S2- and one O2- atom. There are one shorter (3.24 Å) and one longer (3.32 Å) Ba–S bond lengths. The Ba–O bond length is 2.76 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. The Nb–O bond length is 1.85 Å. In the second Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.31 Å. In the third Nb5+ site, Nb5+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.26 Å) and two longer (2.33 Å) Nb–S bond lengths. The Nb–O bond length is 1.85 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Nb5+ atom to form distorted corner-sharing OBa3Nb tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Nb5+ atom to form distorted corner-sharing OBa3Nb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7Th2(P2Se7)3 by Materials Project

Rb7Th2(P2Se7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–4.16 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.06 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–3.96 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.50 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.32 Å. There are six inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the fifth P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the sixth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–Se bond lengths. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Th4+, and one P+4.50+ atom. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the nineteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P+4.50+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2P3H7O11 by Materials Project

La2P3H7O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.86 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.14+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Th(PS4)3 by Materials Project

K5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.81 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.72 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.55 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.51 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.21 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.01 Å) and three longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Th4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrBi12(Mo2O17)2 by Materials Project

SrCrBi12(Mo2O17)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. There are six inequivalent Bi3+ sites. In the 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 2.13–2.92 Å. In the second 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 2.18–2.79 Å. In the third 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 2.22–3.10 Å. In the fourth 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 2.17–3.04 Å. In the fifth 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 2.16–3.10 Å. In the sixth 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 2.16–3.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Mo6+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Mo6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Mo6+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrBi12Mo4PbO34 by Materials Project

Mo4CrPbBi12O34 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Cr–O bond length. Pb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.04 Å. There are six inequivalent Bi3+ sites. In the first 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 2.21–3.07 Å. In the second 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 2.19–2.73 Å. In the third 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 2.14–2.49 Å. In the fourth 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 2.17–2.94 Å. In the fifth 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 2.18–2.91 Å. In the sixth 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 2.17–3.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one Pb2+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbP3C(NCl5)3 by Materials Project

CP3(NCl3)3SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CP3(NCl3)3 clusters and two SbCl6 clusters. In each CP3(NCl3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.57 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb4O9 by Materials Project

V2Pb4O9 crystallizes in the orthorhombic Pnma 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 is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.71 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.38 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.94 Å. In the fifth 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 2.40–2.91 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.79 Å. There are eleven 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 distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. 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 to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond 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 one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnCl4 by Materials Project

K2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.45 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.91 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.50 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.40 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.30 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PCN2Cl3 by Materials Project

CPN2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CPN2Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.30 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Si7O18 by Materials Project

Na8Si7O18 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 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–3.03 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.26 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.58 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.36 Å. In the eighth 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 2.25–2.55 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. 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 1.59–1.74 Å. In the fourth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) Si–O bond length. 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 1.58–1.71 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.83 Å. In the seventh Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.56 Å) and one longer (1.66 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one O2- atom. The O–O bond length is 1.48 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Si4+, and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu2(MoO4)3 by Materials Project

Rb2Cu2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.32 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.77 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sn2S3BrO12 by Materials Project

K3Sn2(SO4)3Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO4)3 framework. In the K3Sn2(SO4)3 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.42 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.78 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pb2S3ClO12 by Materials Project

Na3Pb2(SO4)3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.15 Å. Both Na–Cl bond lengths are 3.17 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.27 Å. Both Pb–Cl bond lengths are 3.05 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.00 Å. Both Pb–Cl bond lengths are 3.13 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Pb2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one S6+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNd2Ti2ZnO9 by Materials Project

CaNd2Ti2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.30–2.83 Å. In the second 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 2.29–2.83 Å. In the third 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 2.32–2.81 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 2.34–2.83 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.78 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.77 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ti–O bond distances ranging from 1.89–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Ti–O bond distances ranging from 1.89–2.24 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Zn–O bond distances ranging from 2.10–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Zn–O bond distances ranging from 2.09–2.23 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Zn–O bond distances ranging from 2.11–2.14 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Nd3+, and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing ONd2TiZn tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded to one Ca2+, one Nd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OCaNdTiZn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Si12Ag16S5O48 by Materials Project

Ag16Al12Si12S5O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ag sites. In the first Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.43 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.53 Å. In the second Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.35–2.40 Å. In the third Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.41 Å. There are two shorter (2.36 Å) and one longer (2.41 Å) Ag–O bond lengths. In the fourth Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.57 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.49 Å. In the fifth Ag site, Ag is bonded in a distorted rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.59 Å. In the sixth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.42 Å. There are a spread of Ag–O bond distances ranging from 2.55–2.61 Å. In the seventh Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 trigonal pyramids that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.57 Å. In the eighth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.62 Å. In the ninth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.42 Å. There are a spread of Ag–O bond distances ranging from 2.50–2.61 Å. In the tenth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.50–2.60 Å. In the eleventh Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.52–2.64 Å. In the twelfth Ag site, Ag is bonded to one S and three O atoms to form distorted AgSO3 trigonal pyramids that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. The Ag–S bond length is 2.41 Å. There are one shorter (2.50 Å) and two longer (2.54 Å) Ag–O bond lengths. In the thirteenth Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.35–2.41 Å. In the fourteenth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.45–2.64 Å. In the fifteenth Ag site, Ag is bonded in a rectangular see-saw-like geometry to one S and three O atoms. The Ag–S bond length is 2.40 Å. There are a spread of Ag–O bond distances ranging from 2.51–2.56 Å. In the sixteenth Ag site, Ag is bonded to one S and three O atoms to form AgSO3 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The Ag–S bond length is 2.41 Å. There are a spread of Ag–O bond distances ranging from 2.34–2.40 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.77 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four SiO4 tetrahedra, and corners with two AgSO3 trigonal pyramids. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and a cornercorner with one AgSO3 trigonal pyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.77 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. All Si–O bond lengths are 1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and a cornercorner with one AgSO3 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AgSO3 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AgSO3 tetrahedra, corners with four AlO4 tetrahedra, and corners with two AgSO3 trigonal pyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to two Ag and one S atom. The S–S bond length is 1.97 Å. In the second S site, S is bonded in a tetrahedral geometry to four Ag atoms. In the third S site, S is bonded in a tetrahedral geometry to four Ag atoms. In the fourth S site, S is bonded in a tetrahedral geometry to four Ag atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to two Ag and one S atom. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ag, one Al, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ag, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ag, one Al, and one Si atom. In

36 MATERIALS SCIENCE↗