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At least 973 records · Page 54
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DOE OSTI2020

Materials Data on K3InCl6 by Materials Project

K3InCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, 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 KCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.90 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 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 K–Cl bond lengths are 2.97 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent KCl6 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 five K1+ and one In3+ atom.

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DOE OSTI2020

Materials Data on Cs2NaInI6 by Materials Project

Cs2NaInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.34 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.19 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KInCl6 by Materials Project

Cs2KInCl6 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 KCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.95 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 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 K–Cl bond lengths are 3.03 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent KCl6 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 distorted linear geometry to four equivalent Cs1+, one K1+, and one In3+ atom.

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Materials Data on AlInO3 by Materials Project

InAlO3 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 AlO6 octahedra. All In–O bond lengths are 2.63 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent In3+ and two equivalent Al3+ atoms.

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DOE OSTI2020

Materials Data on Ba2UInO6 by Materials Project

Ba2UInO6 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 UO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.06 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 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 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 U5+, and one In3+ atom.

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DOE OSTI2020

Materials Data on Ba3SmInS6 by Materials Project

Ba3SmInS6 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. Sm3+ is bonded to six equivalent S2- atoms to form distorted SmS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Sm–S bond lengths are 2.83 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent SmS6 pentagonal pyramids. All In–S bond lengths are 2.67 Å. S2- is bonded to four equivalent Ba2+, one Sm3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4SmIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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Materials Data on InAsO3 by Materials Project

InAsO3 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 AsO6 octahedra. All In–O bond lengths are 2.78 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent In3+ and two equivalent As3+ atoms.

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Materials Data on ZnIn2SnAs4 by Materials Project

ZnIn2SnAs4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Zn–As bond lengths are 2.51 Å. In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with four equivalent InAs4 tetrahedra, and corners with four equivalent SnAs4 tetrahedra. All In–As bond lengths are 2.67 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Sn–As bond lengths are 2.67 Å. As3- is bonded to one Zn2+, two equivalent In3+, and one Sn4+ atom to form corner-sharing AsZnIn2Sn tetrahedra.

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DOE OSTI2020

Materials Data on CsK2InCl6 by Materials Project

(K)2CsInCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one CsInCl6 framework. In the CsInCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.22 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 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 Cs1+ and one In3+ atom.

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Materials Data on Cs2InAuF6 by Materials Project

Cs2AuInF6 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 AuF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.30 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 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 Au–F bond lengths are 2.53 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Au1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on BaLaMnInO6 by Materials Project

BaLaMnInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.87 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent InO6 octahedra. All La–O bond lengths are 2.87 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent InO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.93 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 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 two equivalent Ba2+, two equivalent La3+, one Mn4+, and one In3+ atom.

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Materials Data on InS2 by Materials Project

InS2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. In3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.60 Å) and two longer (2.67 Å) In–S bond lengths. S+1.50- is bonded in a distorted trigonal planar geometry to three equivalent In3+ atoms.

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Materials Data on Zn4InS6 by Materials Project

Zn4InS6 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn4InS6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S+1.83- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S+1.83- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.42 Å) Zn–S bond lengths. In3+ is bonded to six equivalent S+1.83- atoms to form InS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted SZnIn3 trigonal pyramids that share corners with three equivalent SZn4 tetrahedra, corners with nine equivalent SZnIn3 trigonal pyramids, and edges with three equivalent SZnIn3 trigonal pyramids. In the second S+1.83- site, S+1.83- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six equivalent SZn4 tetrahedra and corners with three equivalent SZnIn3 trigonal pyramids. In the third S+1.83- site, S+1.83- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.

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DOE OSTI2020

Materials Data on InGaCuAgSe4 by Materials Project

AgCuInGaSe4 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Ag1+, one Cu1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaCuAg tetrahedra.

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DOE OSTI2020

Materials Data on Cs2RbInI6 by Materials Project

Cs2RbInI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.56 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.50 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. 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 four equivalent Cs1+, one Rb1+, and one In3+ atom.

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Materials Data on InAgGeSe4 by Materials Project

AgInGeSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 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 AgSe4 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 Ag1+, one In3+, and one Ge4+ atom.

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Materials Data on Na2InAgBr6 by Materials Project

(Na)2AgInBr6 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 AgInBr6 framework. In the AgInBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.80 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 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 Ag1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InCuF6 by Materials Project

(Li)2CuInF6 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 CuInF6 framework. In the CuInF6 framework, Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.11 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a linear geometry to one Cu1+ and one In3+ atom.

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