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At least 1,009 records · Page 56
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DOE OSTI2020

Materials Data on K2InAuBr6 by Materials Project

K2AuInBr6 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 AuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.91 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 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 Au–Br bond lengths are 2.79 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded to four equivalent K1+, one Au1+, and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuSnSe4 by Materials Project

CuInSnSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Sn–Se bond lengths are 2.60 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Sn4+ atom.

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DOE OSTI2020

Materials Data on Cs2InAuCl6 by Materials Project

Cs2AuInCl6 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 AuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.77 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.58 Å. Cl1- is bonded to four equivalent Cs1+, one Au1+, and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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DOE OSTI2020

Materials Data on K2TlInCl6 by Materials Project

K2TlInCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.94 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.02 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 KCl12 cuboctahedra. 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 four equivalent K1+, one Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3InS4Cl by Materials Project

Ba3InS4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six equivalent S2- and two equivalent Cl1- atoms. There are two shorter (3.06 Å) and four longer (3.36 Å) Ba–S bond lengths. Both Ba–Cl bond lengths are 3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eight equivalent S2- and two equivalent Cl1- atoms. All Ba–S bond lengths are 3.56 Å. Both Ba–Cl bond lengths are 3.64 Å. In3+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All In–S bond lengths are 2.45 Å. S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. Cl1- is bonded to six Ba2+ atoms to form distorted corner-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2InCuCl6 by Materials Project

Rb2CuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.62 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 RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 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 RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one In3+ atom.

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Materials Data on InCuTe2 by Materials Project

CuInTe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent InTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing TeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InCuBr6 by Materials Project

Cs2CuInBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.87 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.69 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.78 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InReO6 by Materials Project

Ba2ReInO6 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 ReO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.96 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–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 ReO6 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. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2InCuF6 by Materials Project

Na2CuInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent InF6 octahedra. All Na–F bond lengths are 3.01 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.13 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a linear geometry to four equivalent Na1+, one Cu1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GdInS6 by Materials Project

Ba3GdInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Gd3+ is bonded to six equivalent S2- atoms to form distorted GdS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Gd–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent GdS6 pentagonal pyramids. All In–S bond lengths are 2.66 Å. S2- is bonded to four equivalent Ba2+, one Gd3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4GdIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgTe2 by Materials Project

AgInTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Te bond lengths are 3.00 Å. In3+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All In–Te bond lengths are 3.06 Å. Te2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InFe(CuSe2)2 by Materials Project

FeIn(CuSe2)2 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 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 FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Fe3+, two equivalent Cu1+, and one In3+ atom to form corner-sharing SeInFeCu2 tetrahedra.

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DOE OSTI2020

Materials Data on In(Cu3O4)2 by Materials Project

In(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.28 Å. O2- is bonded to three equivalent Cu+2.17+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OInCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InBiO6 by Materials Project

Ba2BiInO6 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 BiO6 octahedra. All Ba–O bond lengths are 3.04 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent BiO6 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. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 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 Bi–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one In3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.44 Å. In3+ is bonded to four equivalent S2- atoms to form edge-sharing InS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuInO3 by Materials Project

PuInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Pu–O bond lengths are 2.93 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 PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb by Materials Project

InSb crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. In3+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All In–Sb bond lengths are 3.06 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent In3+ atoms.

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