cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684396
title: Materials Data on NdEu3 by Materials Project

description: Eu3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Nd atoms to form EuNd4Eu8 cuboctahedra that share corners with four equivalent NdEu12 cuboctahedra, corners with fourteen equivalent EuNd4Eu8 cuboctahedra, edges with six equivalent NdEu12 cuboctahedra, edges with twelve equivalent EuNd4Eu8 cuboctahedra, faces with four equivalent NdEu12 cuboctahedra, and faces with sixteen equivalent EuNd4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.77–3.89 Å. There are two shorter (3.78 Å) and two longer (3.83 Å) Eu–Nd bond lengths. Nd is bonded to twelve equivalent Eu atoms to form NdEu12 cuboctahedra that share corners with six equivalent NdEu12 cuboctahedra, corners with twelve equivalent EuNd4Eu8 cuboctahedra, edges with eighteen equivalent EuNd4Eu8 cuboctahedra, faces with eight equivalent NdEu12 cuboctahedra, and faces with twelve equivalent EuNd4Eu8 cuboctahedra.
DOI: 10.17188/1684397
title: Materials Data on Cs3InF6 by Materials Project

description: 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.
DOI: 10.17188/1684399
title: Materials Data on DyY(FeO3)2 by Materials Project

description: DyY(FeO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.75 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.76 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Dy3+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Dy3+, one Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Fe3+ atoms to form distorted corner-sharing ODy2Fe2 trigonal pyramids.
DOI: 10.17188/1684400
title: Materials Data on CaV4(CoO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684401
title: Materials Data on Tb2ZnAg by Materials Project

description: Tb2AgZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Tb–Ag bond lengths are 3.18 Å. All Tb–Zn bond lengths are 3.10 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1684402
title: Materials Data on CaIrO3 by Materials Project

description: CaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.43 Å. Ir4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (1.90 Å) and four longer (2.31 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and four equivalent Ir4+ atoms to form OCaIr4 square pyramids that share corners with four equivalent OCaIr4 square pyramids, corners with six equivalent OCa3Ir tetrahedra, edges with four equivalent OCaIr4 square pyramids, and edges with four equivalent OCa3Ir tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Ir4+ atom to form distorted OCa3Ir tetrahedra that share corners with three equivalent OCaIr4 square pyramids, corners with ten equivalent OCa3Ir tetrahedra, edges with two equivalent OCaIr4 square pyramids, and edges with three equivalent OCa3Ir tetrahedra.
DOI: 10.17188/1684404
title: Materials Data on Na3Fe5O9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684405
title: Materials Data on SnHBr3N by Materials Project

description: SnNBr2HBr crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two HBr ribbons oriented in the (0, 1, 0) direction and one SnNBr2 ribbon oriented in the (0, 1, 0) direction. In each HBr ribbon, H1+ is bonded in a bent 150 degrees geometry to two equivalent Br1- atoms. Both H–Br bond lengths are 1.84 Å. Br1- is bonded in a bent 150 degrees geometry to two equivalent H1+ atoms. In the SnNBr2 ribbon, Sn4+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.55 Å) and two longer (2.76 Å) Sn–Br bond lengths. N2- is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of N–Br bond distances ranging from 3.33–3.64 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ and two equivalent N2- atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn4+ and three equivalent N2- atoms.
DOI: 10.17188/1684407
title: Materials Data on ReRhBr6N5Cl by Materials Project

description: ReRhN5Cl(Br)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four rhenium molecules; one RhN5Cl cluster; and one RhN5Cl ribbon oriented in the (1, 0, 0) direction. In the RhN5Cl cluster, Rh3+ is bonded in a 5-coordinate geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.70–2.01 Å. The Rh–Cl bond length is 2.68 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rh3+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.84 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.82 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.84 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.88 Å) and one longer (3.62 Å) N–Cl bond lengths. Cl1- is bonded in a 1-coordinate geometry to one Rh3+ and five N3- atoms. In the RhN5Cl ribbon, Rh3+ is bonded in a 5-coordinate geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.70–2.01 Å. The Rh–Cl bond length is 2.64 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Rh3+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.80 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.25 Å) N–Cl bond lengths. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 2.82 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one Rh3+ and two equivalent Cl1- atoms. There are one shorter (2.85 Å) and one longer (3.36 Å) N–Cl bond lengths. Cl1- is bonded to one Rh3+ and six N3- atoms to form distorted edge-sharing ClRhN6 pentagonal bipyramids.
DOI: 10.17188/1684408
title: Materials Data on Li6V3P8O29 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684410
title: Materials Data on YGaPt by Materials Project

description: YPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Y–Pt bond distances ranging from 2.93–3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.10–3.26 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ga atoms. There are three shorter (2.62 Å) and one longer (2.76 Å) Pt–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pt atoms.
DOI: 10.17188/1684411
title: Materials Data on TiFe2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684412
title: Materials Data on Cs4Mn2PdF12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684413
title: Materials Data on DyLuAg2 by Materials Project

description: LuDyAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Lu–Ag bond lengths are 3.13 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Dy–Ag bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1684414
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.12 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.90 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.02 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.02 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.25 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1684415
title: Materials Data on TiV4CuO12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684416
title: Materials Data on V3OF11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684417
title: Materials Data on FePH12(CBr)4 by Materials Project

description: FeBr4(CH3)4P is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four phosphonium, tetramethyl- molecules and four tetrabromoiron molecules.
DOI: 10.17188/1684418
title: Materials Data on Ba2TlF7 by Materials Project

description: Ba2TlF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.54–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.99 Å. Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.19–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Tl3+ atom. In the third F1- site, F1- is bonded to three Ba2+ and one Tl3+ atom to form distorted corner-sharing FBa3Tl tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tl3+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Tl3+ atom.
DOI: 10.17188/1684419
title: Materials Data on NaGa(SO4)2 by Materials Project

description: NaGa(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.50 Å) and four longer (2.58 Å) Na–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.01 Å) Ga–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one S6+ atom.
DOI: 10.17188/1684420
title: Materials Data on ZnAg3 by Materials Project

description: Ag3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to eight equivalent Ag and four equivalent Zn atoms to form distorted AgZn4Ag8 cuboctahedra that share corners with four equivalent ZnAg12 cuboctahedra, corners with fourteen equivalent AgZn4Ag8 cuboctahedra, edges with six equivalent ZnAg12 cuboctahedra, edges with twelve equivalent AgZn4Ag8 cuboctahedra, faces with four equivalent ZnAg12 cuboctahedra, and faces with sixteen equivalent AgZn4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.87–2.94 Å. There are two shorter (2.87 Å) and two longer (2.91 Å) Ag–Zn bond lengths. Zn is bonded to twelve equivalent Ag atoms to form ZnAg12 cuboctahedra that share corners with six equivalent ZnAg12 cuboctahedra, corners with twelve equivalent AgZn4Ag8 cuboctahedra, edges with eighteen equivalent AgZn4Ag8 cuboctahedra, faces with eight equivalent ZnAg12 cuboctahedra, and faces with twelve equivalent AgZn4Ag8 cuboctahedra.
DOI: 10.17188/1684421
title: Materials Data on Ca5P3O12F by Materials Project

description: Ca5(PO4)3F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. The Ca–F bond length is 2.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1684422
title: Materials Data on U2AsS by Materials Project

description: U2AsS is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to three equivalent As and three equivalent S atoms to form a mixture of edge and corner-sharing UAs3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.87 Å. All U–S bond lengths are 2.76 Å. As is bonded to six equivalent U atoms to form AsU6 octahedra that share corners with six equivalent SU6 octahedra, edges with six equivalent AsU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 3°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with six equivalent AsU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1684424
title: Materials Data on K2AgAsCl6 by Materials Project

description: K2AgAsCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.68 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.69 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded to four equivalent K1+, one Ag1+, and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing ClK4AgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1684425
title: Materials Data on InAs(H2O3)2 by Materials Project

description: InAs(H2O3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.25 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.