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At least 991 records · Page 55
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DOE OSTI2020

Materials Data on Cs2TlInCl6 by Materials Project

Cs2TlInCl6 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 TlCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.99 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 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 Tl–Cl bond lengths are 3.07 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on TlInF6 by Materials Project

TlInF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Tl–F bond lengths are 2.19 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All In–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to one Tl3+ and one In3+ atom.

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DOE OSTI2020

Materials Data on YbInO3 by Materials Project

YbInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Yb–O bond lengths are 2.91 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.06 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent In3+ atoms.

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DOE OSTI2020

Materials Data on Cs2LiInF6 by Materials Project

Cs2LiInF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.13 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.29 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.14 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa(CuSe2)2 by Materials Project

InGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCu2 tetrahedra.

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Materials Data on NdTl2InTe4 by Materials Project

NdTl2InTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Nd3+ is bonded to four equivalent Te2- atoms to form distorted NdTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Nd–Te bond lengths are 3.09 Å. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.57 Å) and four longer (3.77 Å) Tl–Te bond lengths. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent NdTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Tl1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on Ba2InSbO6 by Materials Project

Ba2InSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent InO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 2.97 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.18 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one In3+, and one Sb5+ atom.

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Materials Data on Cs2InCuCl6 by Materials Project

Cs2CuInCl6 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 CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.66 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 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 Cu–Cl bond lengths are 2.57 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.

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Materials Data on BaIn(Cu3O4)2 by Materials Project

BaIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four barium molecules and one In(Cu3O4)2 framework. In the In(Cu3O4)2 framework, Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Cu+1.83+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

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Materials Data on InSb by Materials Project

InSb is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. In3+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both In–Sb bond lengths are 3.11 Å. Sb3- is bonded to two equivalent In3+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbIn2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.08 Å.

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DOE OSTI2020

Materials Data on Ba2TaInO6 by Materials Project

Ba2InTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.97 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–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 TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one In3+ atom.

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DOE OSTI2020

Materials Data on Na2InCuBr6 by Materials Project

(Na)2CuInBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuInBr6 framework. In the CuInBr6 framework, Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.62 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.

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DOE OSTI2020

Materials Data on NaIn(NF3)2 by Materials Project

NaInF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one NaInF6 framework. In the NaInF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.25 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Na1+ and one In3+ atom.

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Materials Data on BaInCu3Se4 by Materials Project

BaCu3InSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 2.99 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.52 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one In3+ atom to form a mixture of distorted edge and corner-sharing SeBaInCu3 trigonal bipyramids.

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DOE OSTI2020

Materials Data on In2(CN2)3 by Materials Project

In2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing InN6 octahedra. There are three shorter (2.24 Å) and three longer (2.30 Å) In–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one C4+ atom.

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DOE OSTI2020

Materials Data on K2RbInBr6 by Materials Project

(K)2RbInBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbInBr6 framework. In the RbInBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.70 Å. Br1- is bonded in a linear geometry to one Rb1+ and one In3+ atom.

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DOE OSTI2020

Materials Data on InHO2 by Materials Project

InOOH crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All In–O bond lengths are 2.23 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a distorted single-bond geometry to three equivalent In3+ and one H1+ atom.

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Materials Data on Ba2InOsO6 by Materials Project

Ba2InOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.95 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.00 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Os5+, and one In3+ atom.

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