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At least 1,027 records · Page 57
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DOE OSTI2020

Materials Data on Sr2UInO6 by Materials Project

Sr2UInO6 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 UO6 octahedra, and faces with four equivalent InO6 octahedra. All Sr–O bond lengths are 3.02 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 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 U–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.15 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2InCuCl6 by Materials Project

Na2CuInCl6 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 Cl1- atoms to form NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Na–Cl bond lengths are 3.56 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 NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 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 NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Cu1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSbO3 by Materials Project

InSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All In–O bond lengths are 2.90 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to four equivalent In3+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InC by Materials Project

CIn is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent C3- atoms to form corner-sharing InC4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.25 Å) In–C bond lengths. C3- is bonded to four equivalent In3+ atoms to form corner-sharing CIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2InCuS4 by Materials Project

CuZn2InS4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All In–S bond lengths are 2.50 Å. S2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SZn2InCu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuGeS4 by Materials Project

CuInGeS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent GeS4 tetrahedra. All In–S bond lengths are 2.51 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with four equivalent InS4 tetrahedra. All Ge–S bond lengths are 2.26 Å. S2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlInI6 by Materials Project

(K)2TlInI6 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 TlInI6 framework. In the TlInI6 framework, Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.31 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to one Tl1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlInBr6 by Materials Project

(K)2TlInBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlInBr6 framework. In the TlInBr6 framework, Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.13 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to one Tl1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuGeSe4 by Materials Project

CuInGeSe4 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 GeSe4 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 GeSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInO2 by Materials Project

TlInO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.90 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.25 Å. O2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OTl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr4InS8 by Materials Project

LiCr4InS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–S bond lengths are 2.44 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.46 Å) Cr–S bond lengths. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SLiCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SCr3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Co(SO)2 by Materials Project

CoIn2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form corner-sharing CoS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Co–S bond lengths are 2.30 Å. All Co–O bond lengths are 1.97 Å. In3+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All In–S bond lengths are 2.79 Å. S2- is bonded in a 1-coordinate geometry to one Co2+, four equivalent In3+, and four equivalent O2- atoms. All S–O bond lengths are 3.03 Å. O2- is bonded in a linear geometry to two equivalent Co2+ and four equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4H12C15O31 by Materials Project

(In(OCHO)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one In(OCHO)3 framework. In the In(OCHO)3 framework, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.18 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one In3+ and one C+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInSe2 by Materials Project

KInSe2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form distorted KSe4 trigonal pyramids that share corners with eight equivalent InSe4 tetrahedra and corners with four equivalent KSe4 trigonal pyramids. All K–Se bond lengths are 3.29 Å. In3+ is bonded to four equivalent Se2- atoms to form distorted InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent KSe4 trigonal pyramids. All In–Se bond lengths are 2.63 Å. Se2- is bonded to two equivalent K1+ and two equivalent In3+ atoms to form distorted corner-sharing SeK2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa(AgS2)2 by Materials Project

InGa(AgS2)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 S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.56 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight AgS4 tetrahedra. All In–S bond lengths are 2.51 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight AgS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SInGaAg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InCuCl6 by Materials Project

(Li)2CuInCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one CuInCl6 framework. In the CuInCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.46 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InBr6 by Materials Project

Cs3InBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.34 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 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 Cs–Br bond lengths are 3.40 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to five Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4InAgS8 by Materials Project

Cr4AgInS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.47 Å) Cr–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ag–S bond lengths are 2.50 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SCr3Ag trigonal pyramids, and edges with three equivalent SCr3In tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted SCr3Ag trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SCr3Ag trigonal pyramids, and edges with three equivalent SCr3Ag trigonal pyramids.

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