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DOE OSTI2020

Materials Data on MgPH13O9 by Materials Project

MgPH13O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.14 Å) Mg–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.85+ and three equivalent O2- atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. There are five inequivalent H+0.85+ sites. In the first H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.85+ site, H+0.85+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H+0.85+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.85+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H+0.85+ atoms.

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Materials Data on SmFe12N by Materials Project

SmFe12N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to twelve Fe and two equivalent N atoms. There are four shorter (3.07 Å) and eight longer (3.25 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.44 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.96 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with ten equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, faces with six equivalent FeSm2Fe10 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.44 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to eight Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Sm and four equivalent Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Cu31PdN8 by Materials Project

PdCu31N8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.72 Å. Both Pd–N bond lengths are 1.97 Å. There are fourteen inequivalent Cu sites. In the first Cu site, Cu is bonded to one Pd and eleven Cu atoms to form distorted CuCu11Pd cuboctahedra that share corners with twelve CuCu11Pd cuboctahedra, faces with six CuCu11Pd cuboctahedra, and faces with eight NCu6 octahedra. There are a spread of Cu–Cu bond distances ranging from 2.69–2.76 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu11Pd cuboctahedra, faces with six CuCu11Pd cuboctahedra, and faces with eight NCu6 octahedra. There are a spread of Cu–Cu bond distances ranging from 2.70–2.76 Å. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the fifth Cu site, Cu is bonded in a linear geometry to four Cu and two N atoms. Both Cu–N bond lengths are 1.93 Å. In the sixth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Cu–N bond length. In the seventh Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.90 Å. In the eighth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. There is one shorter (1.92 Å) and one longer (1.94 Å) Cu–N bond length. In the ninth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. Both Cu–N bond lengths are 1.93 Å. In the tenth Cu site, Cu is bonded in a linear geometry to four Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded in a linear geometry to four Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. Both Cu–N bond lengths are 1.97 Å. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four Cu atoms to form NCu4Pd2 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight equivalent CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight equivalent CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu4Pd2 octahedra and faces with eight CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with eight CuCu11Pd cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Sb3Au by Materials Project

AuSb3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent Sb1- atoms. Both Au–Sb bond lengths are 2.73 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a distorted single-bond geometry to one Au3+ and one Sb1- atom. The Sb–Sb bond length is 3.18 Å. In the second Sb1- site, Sb1- is bonded to six Sb1- atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmV2Fe10N by Materials Project

SmV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Sm–V bond lengths are 3.05 Å. There are two shorter (3.17 Å) and eight longer (3.23 Å) Sm–Fe bond lengths. Both Sm–N bond lengths are 2.39 Å. V is bonded in a 10-coordinate geometry to one Sm, one V, and twelve Fe atoms. The V–V bond length is 2.37 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.44 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.95 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.59 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded to two equivalent Sm, two equivalent V, and eight Fe atoms to form distorted FeSm2V2Fe8 cuboctahedra that share corners with ten equivalent FeSm2V2Fe8 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, edges with four equivalent FeSm2V2Fe8 cuboctahedra, faces with six equivalent FeSm2V2Fe8 cuboctahedra, and faces with two equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.39 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.20 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with eight equivalent FeSm2V2Fe8 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, and faces with eight equivalent FeSm2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on VBiO4 by Materials Project

BiVO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.70 Å) and two longer (1.80 Å) V–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PtO6 by Materials Project

PtO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pt is bonded in an octahedral geometry to six O atoms. All Pt–O bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on NdEu2BeO5 by Materials Project

BeEu2NdO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. Eu+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.81 Å. Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+, four equivalent Eu+2.50+, and one Nd3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+, three equivalent Eu+2.50+, and two equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu+2.50+ and two equivalent Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+, four equivalent Eu+2.50+, and one Nd3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NbSn6OF15 by Materials Project

NbSn6OF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.80 Å. There are a spread of Nb–F bond distances ranging from 1.98–2.15 Å. There are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.20 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.20 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.37 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.36 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.42 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sn–O bond length is 2.43 Å. There are a spread of Sn–F bond distances ranging from 2.14–2.27 Å. O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Sn2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AgTe3 by Materials Project

AgTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag3+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Ag–Te bond lengths are 2.71 Å. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted single-bond geometry to one Ag3+ and one Te1- atom. The Te–Te bond length is 3.63 Å. In the second Te1- site, Te1- is bonded to six Te1- atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Na4XeO12 by Materials Project

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.17 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.64 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZnSnP14 by Materials Project

ZnSnP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.45–2.52 Å. Sn2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Sn–P bond distances ranging from 2.72–3.02 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.29 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnSnP2 tetrahedra. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.22 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Zn2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnSnP2 tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the ninth P+0.29- site, P+0.29- is bonded in a 4-coordinate geometry to one Zn2+, one Sn2+, and two P+0.29- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgAsH16NO10 by Materials Project

MgAsNH16O10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. N3- is bonded to four H1+ atoms to form NH4 tetrahedra that share a cornercorner with one OAsH3 tetrahedra. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.74 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted OAsH3 tetrahedra that share a cornercorner with one NH4 tetrahedra and corners with three OAsH3 tetrahedra. In the third O2- site, O2- is bonded to one As5+ and three H1+ atoms to form corner-sharing OAsH3 tetrahedra. In the fourth O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the fifth O2- site, O2- is bonded to one As5+ and three H1+ atoms to form distorted corner-sharing OAsH3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Te8RuCl2 by Materials Project

RuTe8Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru6+ is bonded in an octahedral geometry to six Te+0.50- atoms. There are four shorter (2.67 Å) and two longer (2.68 Å) Ru–Te bond lengths. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Ru6+, two Te+0.50-, and two Cl1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (3.12 Å) and one longer (4.01 Å) Te–Cl bond lengths. In the second Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to one Ru6+, two Te+0.50-, and three Cl1- atoms. There are one shorter (2.89 Å) and one longer (2.91 Å) Te–Te bond lengths. There are a spread of Te–Cl bond distances ranging from 3.31–3.94 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to one Ru6+, two Te+0.50-, and three Cl1- atoms. The Te–Te bond length is 2.82 Å. There are a spread of Te–Cl bond distances ranging from 3.33–3.92 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.79–4.09 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to twelve Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to twelve Te+0.50- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti2CrIn3O6 by Materials Project

Ti2CrIn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.95 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 2.03 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are two shorter (2.17 Å) and four longer (2.25 Å) In–O bond lengths. In the second In1+ site, In1+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are two shorter (2.19 Å) and four longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti3+ and three In1+ atoms to form a mixture of distorted corner and edge-sharing OTiIn3 tetrahedra. In the second O2- site, O2- is bonded to one Cr3+ and three In1+ atoms to form a mixture of distorted corner and edge-sharing OCrIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO12 by Materials Project

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.16 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErV2Fe10N by Materials Project

ErV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Er–V bond lengths are 3.06 Å. There are two shorter (3.08 Å) and eight longer (3.25 Å) Er–Fe bond lengths. Both Er–N bond lengths are 2.36 Å. V is bonded in a 10-coordinate geometry to one Er, one V, and twelve Fe atoms. The V–V bond length is 2.44 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.91 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.45 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent V, six Fe, and one N atom. There are four shorter (2.46 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent V, and eight Fe atoms to form distorted FeEr2V2Fe8 cuboctahedra that share corners with ten equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, edges with four equivalent FeEr2V2Fe8 cuboctahedra, faces with six equivalent FeEr2V2Fe8 cuboctahedra, and faces with two equivalent NEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.36 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å. N is bonded to two equivalent Er and four Fe atoms to form NEr2Fe4 octahedra that share corners with eight equivalent FeEr2V2Fe8 cuboctahedra, corners with two equivalent NEr2Fe4 octahedra, and faces with eight equivalent FeEr2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO12 by Materials Project

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent Na atoms. Both Xe–Na bond lengths are 3.30 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to one Xe and six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to seven O atoms to form a mixture of distorted corner and edge-sharing NaO7 hexagonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.79 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom.

36 MATERIALS SCIENCE↗