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DOE OSTI2020

Materials Data on K2InAuI6 by Materials Project

K2AuInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent InI6 octahedra. All K–I bond lengths are 4.20 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.95 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.00 Å. I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one In3+ atom.

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Materials Data on Sr2InReO6 by Materials Project

Sr2ReInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.90 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.97 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re5+, and one In3+ atom.

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DOE OSTI2020

Materials Data on InAu3 by Materials Project

Au3In crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.92 Å) and six longer (3.16 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Au1- and three equivalent In3+ atoms. All Au–In bond lengths are 2.90 Å. In3+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.

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Materials Data on Ca3In2(GeO4)3 by Materials Project

Ca3In2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.57 Å) Ca–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All In–O bond lengths are 2.18 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one Ge4+ atom.

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DOE OSTI2020

Materials Data on NbIn(PbO3)2 by Materials Project

NbIn(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.15 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent InO6 octahedra. All Pb–O bond lengths are 2.94 Å. O2- is bonded in a distorted linear geometry to one Nb5+, one In3+, and four equivalent Pb2+ atoms.

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Materials Data on K2InAuCl6 by Materials Project

K2AuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.71 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.69 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded to four equivalent K1+, one Au1+, and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on Sr2TaInO6 by Materials Project

Sr2TaInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 2.92 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one In3+ atom.

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Materials Data on K2InAgBr6 by Materials Project

K2AgInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.92 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.83 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one In3+ atom.

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Materials Data on InS2 by Materials Project

InS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All In–S bond lengths are 3.33 Å. S+1.50- is bonded to six equivalent In3+ and six equivalent S+1.50- atoms to form a mixture of face, edge, and corner-sharing SIn6S6 cuboctahedra. All S–S bond lengths are 2.84 Å.

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Materials Data on InGaSb2 by Materials Project

InGaSb2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In3+ is bonded to four equivalent Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra and corners with eight equivalent GaSb4 tetrahedra. All In–Sb bond lengths are 2.85 Å. Ga3+ is bonded to four equivalent Sb3- atoms to form GaSb4 tetrahedra that share corners with four equivalent GaSb4 tetrahedra and corners with eight equivalent InSb4 tetrahedra. All Ga–Sb bond lengths are 2.73 Å. Sb3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing SbIn2Ga2 tetrahedra.

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Materials Data on AlIn(AgSe2)2 by Materials Project

InAl(AgSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two Ag1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInAg2 tetrahedra.

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Materials Data on Na2InAgCl6 by Materials Project

(Na)2AgInCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgInCl6 framework. In the AgInCl6 framework, Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.67 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a linear geometry to one Ag1+ and one In3+ atom.

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Materials Data on Ba3InIr2O9 by Materials Project

Ba3Ir2InO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent InO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.95–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Ba–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.04 Å) Ir–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All In–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir+4.50+, and one In3+ atom.

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Materials Data on In(CuN)3 by Materials Project

In(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.17 Å. In3+ is bonded to six equivalent N3- atoms to form corner-sharing InN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–N bond lengths are 2.17 Å. N3- is bonded to four equivalent Cu2+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing NIn2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Cs2InAgCl6 by Materials Project

Cs2AgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.78 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.77 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one In3+ atom.

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Materials Data on Sr3InNiO6 by Materials Project

Sr3NiInO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.72 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share faces with two equivalent InO6 pentagonal pyramids. All Ni–O bond lengths are 2.05 Å. In3+ is bonded to six equivalent O2- atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent NiO6 octahedra. All In–O bond lengths are 2.24 Å. O2- is bonded to four equivalent Sr2+, one Ni3+, and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4InNi octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Cr4InAgSe8 by Materials Project

Cr4AgInSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent AgSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.61 Å) Cr–Se bond lengths. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ag–Se bond lengths are 2.63 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SeCr3In tetrahedra that share corners with three equivalent SeCr3In tetrahedra, corners with nine equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3In tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SeCr3Ag trigonal pyramids that share corners with nine equivalent SeCr3In tetrahedra, corners with three equivalent SeCr3Ag trigonal pyramids, and edges with three equivalent SeCr3Ag trigonal pyramids.

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Materials Data on InAg3F6 by Materials Project

Ag3InF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent InF6 octahedra. All Ag–F bond lengths are 3.14 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.34 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to five Ag1+ and one In3+ atom.

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