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DOE OSTI2020

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.

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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.

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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↗
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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 2.16 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↗
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Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyV2Fe10N by Materials Project

DyV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Dy–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Dy–Fe bond lengths. Both Dy–N bond lengths are 2.37 Å. V is bonded in a 10-coordinate geometry to one Dy, one V, and twelve Fe atoms. The V–V bond length is 2.43 Å. There are a spread of V–Fe bond distances ranging from 2.61–2.92 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 (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 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 (2.45 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 Dy, two equivalent V, and eight Fe atoms to form distorted FeDy2V2Fe8 cuboctahedra that share corners with ten equivalent FeDy2V2Fe8 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four equivalent FeDy2V2Fe8 cuboctahedra, faces with six equivalent FeDy2V2Fe8 cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.37 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 Dy, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.38 Å. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with eight equivalent FeDy2V2Fe8 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, and faces with eight equivalent FeDy2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Y6Mg(SiS7)2 by Materials Project

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

36 MATERIALS SCIENCE↗
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Materials Data on ZnP14Pb by Materials Project

ZnPbP14 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 2.44–2.50 Å. Pb2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.08 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 2.22–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the third P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.22 Å. 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 4-coordinate geometry to one Zn2+, one Pb2+, and two P+0.29- atoms. Both P–P bond lengths are 2.20 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 2.23 Å. In the seventh 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 2.23 Å. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdV2Fe10N by Materials Project

NdFe10V2N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Nd–V bond lengths are 3.09 Å. There are two shorter (3.09 Å) and eight longer (3.26 Å) Nd–Fe bond lengths. Both Nd–N bond lengths are 2.41 Å. V is bonded in a 10-coordinate geometry to one Nd, one V, and twelve Fe atoms. The V–V bond length is 2.42 Å. There are a spread of V–Fe bond distances ranging from 2.63–2.95 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 (2.47 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 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 (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.93 Å. In the third Fe site, Fe is bonded to two equivalent Nd, two equivalent V, and eight Fe atoms to form distorted FeNd2V2Fe8 cuboctahedra that share corners with ten equivalent FeNd2V2Fe8 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2V2Fe8 cuboctahedra, faces with six equivalent FeNd2V2Fe8 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.41 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight equivalent FeNd2V2Fe8 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight equivalent FeNd2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Te9RuCl8 by Materials Project

RuIn2Te9Cl8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru2+ is bonded in an octahedral geometry to six Te atoms. There are a spread of Ru–Te bond distances ranging from 2.67–2.69 Å. In3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.39–2.41 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to two equivalent Te and two equivalent Cl1- atoms. Both Te–Te bond lengths are 2.78 Å. Both Te–Cl bond lengths are 3.78 Å. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ru2+, two Te, and two Cl1- atoms. The Te–Te bond length is 2.88 Å. There are one shorter (3.58 Å) and one longer (3.61 Å) Te–Cl bond lengths. In the third Te site, Te is bonded in a 3-coordinate geometry to one Ru2+ and two Te atoms. The Te–Te bond length is 2.78 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to two Te and three Cl1- atoms. The Te–Te bond length is 2.78 Å. There are a spread of Te–Cl bond distances ranging from 3.23–3.63 Å. In the fifth Te site, Te is bonded in a 4-coordinate geometry to one Ru2+, two Te, and one Cl1- atom. The Te–Te bond length is 2.88 Å. The Te–Cl bond length is 3.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and two Te atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one In3+ and three Te atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Te atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb4 by Materials Project

MnSb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded in a linear geometry to two equivalent Sb+0.50- atoms. Both Mn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb+0.50- sites. In the first Sb+0.50- site, Sb+0.50- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb+0.50- atom. The Sb–Sb bond length is 3.29 Å. In the second Sb+0.50- site, Sb+0.50- is bonded to six Sb+0.50- atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (3.02 Å) and four longer (3.08 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAg3F6 by Materials Project

FeAg3F6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–F bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Ag–F bond lengths are 2.42 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗