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At least 937 records · Page 52
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DOE OSTI2020

Materials Data on K3InC12(O2F3)6 by Materials Project

K3InC12O12F18 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share faces with two equivalent InO6 octahedra. All K–O bond lengths are 2.84 Å. All K–F bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.70 Å. All K–F bond lengths are 2.86 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share faces with two equivalent KO6F6 cuboctahedra. All In–O bond lengths are 2.21 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaInI6 by Materials Project

K2NaInI6 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 I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent InI6 octahedra. All K–I bond lengths are 4.29 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 KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.13 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 KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.94 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTl2InS4 by Materials Project

DyTl2InS4 is I4/mcm-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent S2- atoms to form distorted DyS4 tetrahedra that share edges with two equivalent InS4 tetrahedra. All Dy–S bond lengths are 2.65 Å. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.36 Å) and four longer (3.46 Å) Tl–S bond lengths. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share edges with two equivalent DyS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded in a 2-coordinate geometry to one Dy3+, four equivalent Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlIn(AgS2)2 by Materials Project

InAl(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 AlS4 tetrahedra. All Ag–S bond lengths are 2.59 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 AlS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight AgS4 tetrahedra. All In–S bond lengths are 2.50 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight AgS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two Ag1+, one In3+, and one Al3+ atom to form corner-sharing SAlInAg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTl2InTe4 by Materials Project

PrTl2InTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Pr3+ is bonded to four equivalent Te2- atoms to form distorted PrTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Pr–Te bond lengths are 3.12 Å. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.55 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 PrTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InF6 by Materials Project

K3InF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to five K1+ and one In3+ atom.

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Materials Data on DyInO3 by Materials Project

DyInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent O2- atoms to form DyO12 cuboctahedra that share corners with twelve equivalent DyO12 cuboctahedra, faces with six equivalent DyO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Dy–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 DyO12 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 Dy3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InF6 by Materials Project

Cs3InF6 is (Cubic) Perovskite-like structured and 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.52 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 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 Cs–F bond lengths are 2.83 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb2 by Materials Project

InSb2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of one InSb2 cluster. In3+ is bonded in a linear geometry to two equivalent Sb+1.50- atoms. Both In–Sb bond lengths are 2.70 Å. Sb+1.50- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InCl6 by Materials Project

Cs3InCl6 is (Cubic) Perovskite-like structured and 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 4.13 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 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 Cs–Cl bond lengths are 3.27 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent CsCl6 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 five Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InAgF6 by Materials Project

Cs2AgInF6 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 AgF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.28 Å. 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 CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.50 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 CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2InGaO5 by Materials Project

InGaO3(ZnO)2 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent GaO5 trigonal bipyramids. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2InCuSe4 by Materials Project

CuZn2InSe4 is Stannite structured and crystallizes in the tetragonal I-42m 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 eight equivalent ZnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All In–Se bond lengths are 2.63 Å. Se2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SeZn2InCu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InAgI6 by Materials Project

K2AgInI6 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 I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent InI6 octahedra. All K–I bond lengths are 4.21 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 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 Ag–I bond lengths are 3.00 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.96 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3InI6 by Materials Project

(Cs)2CsInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsInI6 framework. In the CsInI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.62 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent CsI6 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 Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSe2N by Materials Project

(InSe2)2N2 is Silicon Disuphide-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is one-dimensional and consists of four ammonia molecules and two InSe2 ribbons oriented in the (0, 0, 1) direction. In each InSe2 ribbon, In3+ is bonded to four equivalent Se2- atoms to form distorted edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiInCl6 by Materials Project

Cs2LiInCl6 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 LiCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.71 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 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 Li–Cl bond lengths are 2.68 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.56 Å. Cl1- 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 PmInO3 by Materials Project

PmInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pm3+ is bonded to twelve equivalent O2- atoms to form PmO12 cuboctahedra that share corners with twelve equivalent PmO12 cuboctahedra, faces with six equivalent PmO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Pm–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 PmO12 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 Pm3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗