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DOE OSTI2020

Materials Data on VPPb3O8 by Materials Project

VPb3PO8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.74 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.68 Å) Pb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms.

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Materials Data on Te3Au by Materials Project

AuTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au5+ is bonded in a linear geometry to two equivalent Te+1.67- atoms. Both Au–Te bond lengths are 2.64 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a distorted single-bond geometry to one Au5+ and one Te+1.67- atom. The Te–Te bond length is 3.70 Å. In the second Te+1.67- site, Te+1.67- is bonded to six Te+1.67- 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 3.13 Å.

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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.

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Materials Data on CrH4C4NO10 by Materials Project

CrC4NH4O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.04 Å) Cr–O bond lengths. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. N3- is bonded to eight equivalent O2- atoms to form distorted edge-sharing NO8 hexagonal bipyramids. There are four shorter (3.10 Å) and four longer (3.12 Å) N–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and two equivalent N3- atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.

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Materials Data on GdV2Fe10N by Materials Project

GdV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Gd–V bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Gd–Fe bond lengths. Both Gd–N bond lengths are 2.38 Å. V is bonded in a 10-coordinate geometry to one Gd, 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 2.61–2.92 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 1.92 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 (2.45 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form distorted FeGd2V2Fe8 cuboctahedra that share corners with ten equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, edges with four equivalent FeGd2V2Fe8 cuboctahedra, faces with six equivalent FeGd2V2Fe8 cuboctahedra, and faces with two equivalent NGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.38 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Gd and four Fe atoms to form NGd2Fe4 octahedra that share corners with eight equivalent FeGd2V2Fe8 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, and faces with eight equivalent FeGd2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LiCu2BiO4 by Materials Project

LiCu2BiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.21 Å. O2- is bonded to one Li1+, two equivalent Cu2+, and one Bi3+ atom to form a mixture of edge and corner-sharing OLiCu2Bi tetrahedra.

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Materials Data on V2Pb14Cl4O17 by Materials Project

V2Pb14O17Cl4 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 are a spread of V–O bond distances ranging from 1.73–1.78 Å. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.51 Å. There are a spread of Pb–Cl bond distances ranging from 3.42–3.55 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.83 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.41 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.22–3.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.55 Å. There are a spread of Pb–Cl bond distances ranging from 3.35–3.72 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.02 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.

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Materials Data on H2PtPbI6O19 by Materials Project

PtPbH2O19I6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pt4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.02 Å) and two longer (2.03 Å) Pt–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt4+ and one I5+ atom. The O–I bond length is 1.92 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one I5+ atom. The O–I bond length is 1.82 Å. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

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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 1.35 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 1.35 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom.

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Materials Data on LiCuN by Materials Project

LiCuN crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.97 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.03 Å. N3- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing NLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Li2CuO2 by Materials Project

Li2CuO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.81 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.

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Materials Data on HIO4 by Materials Project

HIO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two I atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) O–I bond length. In the second O site, O is bonded in a water-like geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.08 Å) O–I bond lengths. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.80 Å. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra. In the second I site, I is bonded to six O atoms to form edge-sharing IO6 octahedra.

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Materials Data on HoTiFe11N by Materials Project

HoTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Ho–Ti bond length is 3.17 Å. There are a spread of Ho–Fe bond distances ranging from 3.08–3.30 Å. Both Ho–N bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with ten equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, edges with four equivalent FeHo2TiFe9 cuboctahedra, faces with six equivalent FeHo2TiFe9 cuboctahedra, and faces with two equivalent NHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.66 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.67 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

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Materials Data on YV2Fe10N by Materials Project

YV2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a linear geometry to two equivalent V, ten Fe, and two equivalent N atoms. Both Y–V bond lengths are 3.09 Å. There are two shorter (3.07 Å) and eight longer (3.25 Å) Y–Fe bond lengths. Both Y–N bond lengths are 2.37 Å. V is bonded in a 9-coordinate geometry to one Y, 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 2.61–2.92 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 (2.47 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 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent V, and eight Fe atoms to form distorted FeY2V2Fe8 cuboctahedra that share corners with ten equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, edges with four equivalent FeY2V2Fe8 cuboctahedra, faces with six equivalent FeY2V2Fe8 cuboctahedra, and faces with two equivalent NY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.37 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 Å. N is bonded to two equivalent Y and four Fe atoms to form NY2Fe4 octahedra that share corners with eight equivalent FeY2V2Fe8 cuboctahedra, corners with two equivalent NY2Fe4 octahedra, and faces with eight equivalent FeY2V2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Bi12IrO20 by Materials Project

IrBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ir4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.95 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+ and three equivalent Bi3+ atoms to form corner-sharing OBi3Ir tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

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Materials Data on CrBiO5 by Materials Project

CrBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi5+ atom.

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Materials Data on LiTm2Br5 by Materials Project

LiTm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent Br atoms. Both Li–Br bond lengths are 2.59 Å. Tm is bonded to six Br atoms to form a mixture of face, edge, and corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tm–Br bond distances ranging from 2.75–2.93 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four equivalent Tm atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to one Li and one Tm atom. In the third Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Tm atoms.

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Materials Data on MnAl24Cr by Materials Project

CrMnAl24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Cr–Al bond distances ranging from 2.66–2.68 Å. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.67 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.82 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are one shorter (2.77 Å) and one longer (2.91 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms.

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