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DOE OSTI2020

Materials Data on K6Al32O51 by Materials Project

K6Al32O51 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.70–3.11 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. In the third K site, K is bonded in a 1-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.69–3.11 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.52–3.08 Å. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.94 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is three shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.77 Å) and one longer (1.78 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 six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.76 Å) and three longer (1.80 Å) Al–O bond length. In the ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.78 Å) and three longer (1.83 Å) Al–O bond length. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.10 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.10 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.80–1.94 Å. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There is one shorter (1.79 Å) and three longer (1.83 Å) Al–O bond length. In the fifteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.67 Å) and three longer (1.82 Å) Al–O bond length. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.11 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the ninth O site, O is bonded in a linear geometry to two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms. In the twentieth O site, O is bonded in a single-bond geometry to six K and one Al atom. In the twenty-first O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one K and three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to one K and three Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to one K and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4P2PdSe8 by Materials Project

Cs4PdP2Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–4.19 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.18 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.30 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.30 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.27 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.29 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6PbCI3N by Materials Project

CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two methylammonium molecules and one Pb2CNH6I6 framework. In the Pb2CNH6I6 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Pb–I bond distances ranging from 3.23–3.27 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Pb–I bond distances ranging from 3.23–3.27 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Pb–I bond distances ranging from 3.24–3.28 Å. In the fourth Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Pb–I bond distances ranging from 3.23–3.27 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.48 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.49 Å. 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 C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the seventh I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the tenth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaV2(P2O9)2 by Materials Project

Ba2CaV2(P2O9)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.69 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 1.64–1.93 Å. In the second 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 1.60–1.95 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 1.51–1.60 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 1.52–1.63 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. 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 1.49–1.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.21 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 3.00–3.21 Å. In the third 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 3.00–3.19 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.93–3.63 Å. In the fifth 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 2.97–3.22 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.94–3.21 Å. In the seventh 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 3.00–3.32 Å. In the eighth 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 2.92–3.34 Å. In the ninth 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 2.93–3.32 Å. In the tenth 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 3.01–3.31 Å. In the eleventh 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 2.94–3.33 Å. In the twelfth 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 3.01–3.32 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.32 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.27–2.32 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.26–2.32 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.50–2.59 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the third Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the fourth Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra, corners with two SePr4 trigonal pyramids, and an edgeedge with one SePr4 trigonal pyramid. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra, corners with two SePr4 trigonal pyramids, and an edgeedge with one SePr4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra and corners with two SePr4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ and one Si4+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the twenty-eighth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with four SePr3Si tetrahedra and edges with two SePr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Mg(GeS7)2 by Materials Project

MgDy6(GeS7)2 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 (2.56 Å) and three longer (2.61 Å) Mg–S bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.32 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.24 Å. 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 (2.20 Å) and three longer (2.24 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 (2.20 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 distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and four Dy3+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Mn(SiS7)2 by Materials Project

Er6Mn(SiS7)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 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.05 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.97 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.53 Å) and three longer (2.55 Å) Mn–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 (2.13 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 (2.10 Å) and three longer (2.13 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 Er3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpP2H9C2NO11 by Materials Project

NpC2P2H7O7NO3H2O crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four nitric acid molecules; four water molecules; and one NpC2P2H7O7 sheet oriented in the (1, 0, 0) direction. In the NpC2P2H7O7 sheet, Np6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.80–2.29 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.78 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one C and three O2- atoms. There is two shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Np6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4AsH5Se3O16 by Materials Project

Cs4AsH5Se3O16 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.03–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.59 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.25 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.80 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one As5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Zn(GeS7)2 by Materials Project

Y6Zn(GeS7)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 2.76–3.18 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 2.73–3.05 Å. Zn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.54 Å) and three longer (2.61 Å) Zn–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 (2.19 Å) and three longer (2.24 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 (2.19 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 distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Zn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Fe(SiS7)2 by Materials Project

Y6Fe(SiS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.72–3.14 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 2.73–3.14 Å. In the third 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 2.74–3.14 Å. In the fourth 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 2.73–2.99 Å. In the fifth 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 2.72–2.99 Å. In the sixth 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 2.72–2.99 Å. Fe2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.52–2.54 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 (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Fe2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth 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 La6Mg(GeS7)2 by Materials Project

La6MgGe2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. All Mg–S bond lengths are 2.64 Å. 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 2.88–3.22 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 2.89–3.13 Å. 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 (2.20 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 (2.20 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 distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Cr(SiS7)2 by Materials Project

Y6Cr(SiS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.74–3.11 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 2.74–3.12 Å. In the third 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 2.74–3.11 Å. In the fourth 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 2.74–2.98 Å. In the fifth 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 2.74–2.98 Å. In the sixth 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 2.74–2.98 Å. Cr2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.50–2.53 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 a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth 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 Na3Dy(PO4)2 by Materials Project

Na3Dy(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 2.35–3.13 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 2.28–2.91 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 2.31–2.58 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 2.28–2.88 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 2.35–2.94 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 Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.55 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 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three 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 Dy3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Dy3+, 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 Dy3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Dy3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Dy3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Cr(GeS7)2 by Materials Project

La6Cr(GeS7)2 crystallizes in the triclinic P1 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 2.85–3.33 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 2.86–3.32 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 2.86–3.34 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 2.85–3.14 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 2.85–3.16 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 2.86–3.14 Å. Cr2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.55–2.60 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ReO5)2 by Materials Project

Ca(ReO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ca and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Ca and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a water-like geometry to two Ca atoms. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the eleventh O site, O is bonded in a linear geometry to one Ca and one Re atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to two Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSO4 by Materials Project

AgSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Ag–O bond lengths. In the third Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 2.20 Å. In the fourth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Ag–O bond lengths. In the fifth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Ag–O bond lengths. In the sixth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ag–O bond lengths. In the seventh Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 2.20 Å. In the eighth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Ag–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Mg(SiS7)2 by Materials Project

La6MgSi2S14 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 (2.62 Å) and three longer (2.63 Å) Mg–S bond lengths. 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 2.87–3.17 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 2.89–3.12 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 (2.15 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 one Mg2+ and four La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. 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↗