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At least 883 records · Page 49
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DOE OSTI2020

Materials Data on In2HgO4 by Materials Project

HgIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent O2- atoms to form HgO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Hg–O bond lengths are 2.30 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent HgO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Hg2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Hg tetrahedra.

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DOE OSTI2020

Materials Data on AlInO3 by Materials Project

InAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.20 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent InO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three equivalent In3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OAlIn3 tetrahedra.

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DOE OSTI2020

Materials Data on CsInO2 by Materials Project

CsInO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.02 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.29 Å. O2- is bonded to three equivalent Cs1+ and three equivalent In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OCs3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

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DOE OSTI2020

Materials Data on ZnIn2O4 by Materials Project

ZnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.06 Å. 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 2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.

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DOE OSTI2020

Materials Data on ScInO3 by Materials Project

ScInO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent InO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.00 Å) and two longer (2.14 Å) Sc–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OScIn3 tetrahedra.

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DOE OSTI2020

Materials Data on MgIn2O4 by Materials Project

MgIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–O bond lengths are 2.05 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiInPt2 by Materials Project

LiPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Li–Pt bond lengths are 2.75 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent In3+ atoms. All Pt–In bond lengths are 2.75 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InCl3 by Materials Project

InCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two InCl3 ribbons oriented in the (0, 0, 1) direction. In3+ is bonded to six equivalent Cl1- atoms to form distorted face-sharing InCl6 pentagonal pyramids. All In–Cl bond lengths are 2.58 Å. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

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Materials Data on InH4NCl4 by Materials Project

InCl4NH4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four ammonium molecules and four InCl4 clusters. In each InCl4 cluster, In3+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All In–Cl bond lengths are 2.40 Å. Cl1- is bonded in a single-bond geometry to one In3+ atom.

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Materials Data on InCuO3 by Materials Project

CuInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.89 Å. 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 CuO6 octahedra. All In–O bond lengths are 2.68 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu3+ and four equivalent In3+ atoms.

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Materials Data on InSb3 by Materials Project

InSb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms. All In–Sb bond lengths are 3.29 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a body-centered cubic geometry to four equivalent In3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.29 Å. In the second Sb1- site, Sb1- is bonded in a body-centered cubic geometry to eight equivalent Sb1- atoms.

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Materials Data on Cs2LiInBr6 by Materials Project

Cs2LiInBr6 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 LiBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.92 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 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 Li–Br bond lengths are 2.82 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one In3+ atom.

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Materials Data on LiTl2InCl6 by Materials Project

LiTl2InCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Tl–Cl bond lengths are 3.62 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 TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, four equivalent Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2InCl6 by Materials Project

Rb2KInCl6 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 KCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.92 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 RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.99 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 RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TlInF6 by Materials Project

Rb2TlInF6 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 F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.38 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.65 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Tl1+, and one In3+ atom.

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DOE OSTI2020

Materials Data on NaTl2InF6 by Materials Project

NaTl2InF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent InF6 octahedra. All Tl–F bond lengths are 3.12 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 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 one Na1+, four equivalent Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlInF6 by Materials Project

Cs2TlInF6 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 TlF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.42 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–F bond lengths are 2.70 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent TlF6 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 Tl1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaInCl6 by Materials Project

Rb2NaInCl6 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 NaCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.75 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 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 Na–Cl bond lengths are 2.76 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one In3+ atom.

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