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DOE OSTI2020

Materials Data on Rb4V2S4O19 by Materials Project

Rb4V2S4O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.36 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 2.95–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.46 Å. There are four 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 1.45–1.56 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 1.46–1.61 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 1.45–1.56 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Rb1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one V5+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn2(BH4)5 by Materials Project

LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.12–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.97 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.97 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. There are thirteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3AlCdS7 by Materials Project

Ce3CdAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.34 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form face-sharing CdS6 octahedra. There are three shorter (2.69 Å) and three longer (2.77 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form face-sharing CdS6 octahedra. There are three shorter (2.69 Å) and three longer (2.77 Å) Cd–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.27 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.27 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Mg(SiS7)2 by Materials Project

MgY6Si2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Mg–S bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Y3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Zn(SiS7)2 by Materials Project

La6Zn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.18 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.12 Å. Zn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.61 Å) and three longer (2.62 Å) Zn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe46(BC3)3 by Materials Project

Fe46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.10 Å. In the fifth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the sixth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two B atoms. The Fe–Fe bond length is 2.50 Å. Both Fe–B bond lengths are 2.11 Å. In the seventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the eighth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.56 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the fourteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the fifteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the sixteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.54 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the seventeenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.11 Å. The Fe–C bond length is 2.10 Å. In the eighteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the nineteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the twentieth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–C bond lengths are 2.12 Å. In the twenty-first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the twenty-second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the twenty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the twenty-seventh Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Fe–C bond lengths. In the twenty-eighth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the twenty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–C bond lengths. In the thirtieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. All Fe–C bond lengths are 2.05 Å. In the thirty-first Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-second Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-third Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-fourth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the thirty-fifth Fe site, Fe is bonded in a 3-coordinate geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the thirty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.05 Å. In the thirty-eighth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–C bond lengths. In the fortieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the forty-first Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-second Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-third Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fourth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-sixth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Tb(PO4)2 by Materials Project

Na3Tb(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.11 Å. In the second 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 2.29–2.93 Å. In the third 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 2.31–2.59 Å. In the fourth 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 2.29–2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the sixth 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 2.33–2.64 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.52 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.56 Å. There are four 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 1.54–1.57 Å. In the second 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 third 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 fourth 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Tb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Bi7(SO6)4 by Materials Project

K3Bi7(SO6)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. There are eight inequivalent Bi+4.14+ sites. In the first Bi+4.14+ site, Bi+4.14+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.79 Å. In the second Bi+4.14+ site, Bi+4.14+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.60 Å. In the third Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.93 Å. In the fourth Bi+4.14+ site, Bi+4.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.34 Å. In the fifth Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the sixth Bi+4.14+ site, Bi+4.14+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.44 Å. In the seventh Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.91 Å. In the eighth Bi+4.14+ site, Bi+4.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.36 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the third S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Bi+4.14+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+4.14+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form distorted OKBi3 tetrahedra that share corners with four OKBi3 tetrahedra and edges with four OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form distorted OKBi3 tetrahedra that share corners with four OKBi3 tetrahedra and edges with four OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+4.14+ atoms to form distorted OBi4 tetrahedra that share corners with five OBi4 tetrahedra and edges with three OKBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+4.14+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+4.14+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ge3S14 by Materials Project

Nd6Ge3S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.15 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.12 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.69 Å) and three longer (2.72 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Zn(SiS7)2 by Materials Project

Y6Zn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.11 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. Zn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.59 Å) Zn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Zn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn2(BH4)5 by Materials Project

LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.71–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–2.07 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. There are thirteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2S4O17 by Materials Project

(Ce(SO4)2)4O2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one water molecule and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.45 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.44 Å. There are four 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 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. 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 1.47–1.49 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the third O site, O is bonded in a linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce 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 distorted bent 150 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Ce and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ag(GeS7)2 by Materials Project

Er6Ag(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.35 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.36 Å. Ag2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.61 Å) and three longer (2.69 Å) Ag–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Ag2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Ag2+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho12Si5S28 by Materials Project

Ho12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.99 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.98 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.68–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.05 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.65–3.08 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.24 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.23 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fourteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the sixteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-fourth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-sixth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-seventh S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO4 by Materials Project

KPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.00 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are four 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 1.53–1.55 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Ge3Se14 by Materials Project

Pr6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.30 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB2H11N2 by Materials Project

LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Al5S21 by Materials Project

La9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.47 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.16 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.41 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.48 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.16 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.41 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.60 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.38 Å) and three longer (2.60 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗