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DOE OSTI2020

Materials Data on In2Pt2O7 by Materials Project

Pt2In2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.02 Å. In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.19 Å) and six longer (2.40 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form OIn4 tetrahedra that share corners with sixteen OIn4 tetrahedra and edges with six equivalent OIn2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt4+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Pt2 tetrahedra.

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Materials Data on NdInO3 by Materials Project

NdInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.94 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.18 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent In3+ atoms to form distorted corner-sharing ONd2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent In3+ atoms.

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Materials Data on InPO4 by Materials Project

InPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent InO6 octahedra. There are two shorter (2.10 Å) and four longer (2.25 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one P5+ atom.

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Materials Data on TbInO3 by Materials Project

TbInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.63 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of In–O bond distances ranging from 2.16–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent In3+ atoms to form distorted corner-sharing OTb2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent In3+ atoms.

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Materials Data on HoInO3 by Materials Project

HoInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.63 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of In–O bond distances ranging from 2.16–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent In3+ atoms to form distorted corner-sharing OHo2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent In3+ atoms.

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Materials Data on KIn(GeO3)2 by Materials Project

KIn(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.83 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent In3+, and one Ge4+ atom.

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Materials Data on Na5InO4 by Materials Project

Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.10 Å) and two longer (2.12 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.

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Materials Data on LiInF4 by Materials Project

LiInF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent InF6 octahedra, an edgeedge with one InF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are four shorter (2.00 Å) and two longer (2.15 Å) Li–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent InF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of In–F bond distances ranging from 2.05–2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one In3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent In3+ atoms.

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Materials Data on TaInO4 by Materials Project

InTaO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent InO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ta–O bond distances ranging from 1.91–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of In–O bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms.

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Materials Data on NbInO4 by Materials Project

InNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent InO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent In3+ atoms.

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Materials Data on InTc3 by Materials Project

Tc3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tc1- sites. In the first Tc1- site, Tc1- is bonded to eight Tc1- and four equivalent In3+ atoms to form TcIn4Tc8 cuboctahedra that share corners with twelve equivalent TcIn4Tc8 cuboctahedra, edges with eight equivalent InTc12 cuboctahedra, edges with sixteen TcIn4Tc8 cuboctahedra, faces with four equivalent InTc12 cuboctahedra, and faces with fourteen TcIn4Tc8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.87 Å) Tc–Tc bond lengths. All Tc–In bond lengths are 2.87 Å. In the second Tc1- site, Tc1- is bonded to eight equivalent Tc1- and four equivalent In3+ atoms to form distorted TcIn4Tc8 cuboctahedra that share corners with four equivalent TcIn4Tc8 cuboctahedra, corners with eight equivalent InTc12 cuboctahedra, edges with twenty-four TcIn4Tc8 cuboctahedra, faces with six equivalent InTc12 cuboctahedra, and faces with twelve TcIn4Tc8 cuboctahedra. All Tc–In bond lengths are 2.74 Å. In3+ is bonded to twelve Tc1- atoms to form InTc12 cuboctahedra that share corners with four equivalent InTc12 cuboctahedra, corners with eight equivalent TcIn4Tc8 cuboctahedra, edges with eight equivalent InTc12 cuboctahedra, edges with sixteen equivalent TcIn4Tc8 cuboctahedra, faces with four equivalent InTc12 cuboctahedra, and faces with fourteen TcIn4Tc8 cuboctahedra.

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Materials Data on In2Se3 by Materials Project

In2Se3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one In2Se3 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.68 Å) and three longer (2.99 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent In3+ atoms to form edge-sharing SeIn6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms.

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Materials Data on InAsPt5 by Materials Project

Pt5InAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Pt, two equivalent In3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–In bond lengths are 2.88 Å. Both Pt–As bond lengths are 2.55 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with four equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent PtIn4Pt8 cuboctahedra, and faces with four equivalent InPt12 cuboctahedra. All Pt–In bond lengths are 2.87 Å. In3+ is bonded to twelve Pt atoms to form InPt12 cuboctahedra that share corners with four equivalent InPt12 cuboctahedra, faces with four equivalent PtIn4Pt8 cuboctahedra, and faces with four equivalent InPt12 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.

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Materials Data on Ba4In2Te2S5 by Materials Project

Ba4In2Te2S5 crystallizes in the tetragonal P4/mbm 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 eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five S2- atoms. All Ba–Te bond lengths are 3.97 Å. There are one shorter (3.13 Å) and four longer (3.35 Å) Ba–S bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form distorted edge-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. Both In–S bond lengths are 2.47 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°.

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Materials Data on CsInAgF6 by Materials Project

CsAgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent AgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.32–3.66 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (2.07 Å) and four longer (2.33 Å) Ag–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are four shorter (2.10 Å) and two longer (2.14 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ag2+, and one In3+ atom.

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Materials Data on CrCdInS4 by Materials Project

CrCdInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Cr–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (2.54 Å) and two longer (2.58 Å) Cd–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.66 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Cd2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to two equivalent Cr3+, one Cd2+, and one In3+ atom to form a mixture of distorted edge and corner-sharing SCr2CdIn trigonal pyramids.

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Materials Data on Gd2NbInO7 by Materials Project

Gd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.58 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.16 Å) and four longer (2.19 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2In2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OGd2In2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Nb5+, and one In3+ atom.

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Materials Data on Ba2InCuO4 by Materials Project

Ba2CuInO4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.32 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu1+, and one In3+ atom.

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