cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701576
title: Materials Data on Ta3InO9 by Materials Project

description: Ta3InO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.94–2.28 Å. In3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ and one In3+ atom.
DOI: 10.17188/1701577
title: Materials Data on Li3VF6 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: 10.17188/1701579
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and 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 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.23 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–3.02 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.92 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.23 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.98 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.16 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 2.45–2.83 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.49 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.47 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1701580
title: Materials Data on RbMoN2 by Materials Project

description: RbMoN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.20–3.59 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.09–3.51 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. All Mo–N bond lengths are 1.90 Å. In the second Mo5+ site, Mo5+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.89–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Mo5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Rb1+ and two Mo5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Mo5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Mo5+ atoms.
DOI: 10.17188/1701581
title: Materials Data on Tb2MgSe4 by Materials Project

description: MgTb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent TbSe6 pentagonal pyramids and a faceface with one TbSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.63 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.81–3.24 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form distorted TbSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent TbSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Tb–Se bond distances ranging from 2.71–2.99 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tb3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Tb3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms.
DOI: 10.17188/1701583
title: Materials Data on CrInN2 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: 10.17188/1701584
title: Materials Data on P4H3(WO8)2 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: 10.17188/1701585
title: Materials Data on LiCrO2 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: 10.17188/1701586
title: Materials Data on Mn3AsN by Materials Project

description: (Mn3As)2N2 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule and one Mn3As framework. In the Mn3As framework, there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.30 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.30 Å. In the third Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Mn–As bond lengths are 2.18 Å. As3- is bonded to six Mn2+ atoms to form corner-sharing AsMn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701587
title: Materials Data on LiNdTi2O6 by Materials Project

description: LiNdTi2O6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.85 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nd3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1701588
title: Materials Data on Rb2Hg3Se4 by Materials Project

description: Rb2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–3.94 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.53 Å) and two longer (3.33 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and three Hg2+ atoms.
DOI: 10.17188/1701590
title: Materials Data on Rb2(WO3)9 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: 10.17188/1701591
title: Materials Data on K4U3(AsO8)2 by Materials Project

description: K4U3(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.44 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.41 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.64 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two U6+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two U6+, and one As5+ atom.
DOI: 10.17188/1701592
title: Materials Data on LuHfCo2 by Materials Project

description: LuHfCo2 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 Co atoms. All Lu–Co bond lengths are 2.78 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Hf–Co bond lengths are 2.78 Å. Co is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Hf atoms.
DOI: 10.17188/1701595
title: Materials Data on SmS2 by Materials Project

description: SmS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Sm–S bond lengths are 3.27 Å. S+1.50- is bonded to six equivalent Sm3+ and six equivalent S+1.50- atoms to form a mixture of corner, edge, and face-sharing SSm6S6 cuboctahedra. All S–S bond lengths are 2.79 Å.
DOI: 10.17188/1701597
title: Materials Data on Pr9Ga4 by Materials Project

description: Pr9Ga4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a square co-planar geometry to four equivalent Ga atoms. All Pr–Ga bond lengths are 3.16 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to four equivalent Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.07–3.60 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to five equivalent Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.12–3.82 Å. Ga is bonded in a 10-coordinate geometry to ten Pr atoms.
DOI: 10.17188/1701598
title: Materials Data on Fe(C4N3)2 by Materials Project

description: Fe(CN)6(C)2 crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of four methane molecules and two Fe(CN)6 clusters. In each Fe(CN)6 cluster, Fe2+ is bonded in an octahedral geometry to six N3- atoms. There is four shorter (1.91 Å) and two longer (1.93 Å) Fe–N bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe2+ and one C2+ atom.
DOI: 10.17188/1701599
title: Materials Data on Na3CoC2ClO6 by Materials Project

description: Na3CoC2O6Cl crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.45 Å) Na–O bond lengths. Both Na–Cl bond lengths are 2.85 Å. Co2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Co–O bond lengths are 2.12 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Co2+, and one C4+ atom. Cl1- is bonded to six equivalent Na1+ atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 58°.
DOI: 10.17188/1701600
title: Materials Data on Rb2NaRuF6 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: 10.17188/1701601
title: Materials Data on Am2O3 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: 10.17188/1701602
title: Materials Data on Dy2VO5 by Materials Project

description: Dy2VO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with four equivalent VO4 trigonal pyramids, edges with two equivalent DyO7 hexagonal pyramids, edges with three equivalent DyO7 pentagonal bipyramids, and an edgeedge with one VO4 trigonal pyramid. There are a spread of Dy–O bond distances ranging from 2.25–2.42 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent VO4 trigonal pyramids, edges with six equivalent DyO7 hexagonal pyramids, edges with two equivalent DyO7 pentagonal bipyramids, and an edgeedge with one VO4 trigonal pyramid. There are a spread of Dy–O bond distances ranging from 2.26–2.54 Å. V4+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with four equivalent DyO7 pentagonal bipyramids, an edgeedge with one DyO7 hexagonal pyramid, and an edgeedge with one DyO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra and edges with three ODy3V tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one V4+ atom to form a mixture of distorted edge and corner-sharing ODy3V tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V4+ atom.
DOI: 10.17188/1701603
title: Materials Data on KAcO3 by Materials Project

description: KAcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AcO6 octahedra. All K–O bond lengths are 3.29 Å. Ac is bonded to six equivalent O atoms to form AcO6 octahedra that share corners with six equivalent AcO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ac–O bond lengths are 2.33 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Ac atoms.
DOI: 10.17188/1701604
title: Materials Data on CsNiO2 by Materials Project

description: CsNiO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Cs–O bond lengths are 3.53 Å. Ni3+ is bonded to four equivalent O2- atoms to form corner-sharing NiO4 tetrahedra. All Ni–O bond lengths are 1.84 Å. O2- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1701605
title: Materials Data on HoTmAg2 by Materials Project

description: TmHoAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.13 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ho–Ag bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.
DOI: 10.17188/1701606
title: Materials Data on CsInCuF6 by Materials Project

description: CsCuInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent CuF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Cs–F bond distances ranging from 3.27–3.44 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–73°. There are two shorter (1.94 Å) and four longer (2.09 Å) Cu–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 CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are four shorter (2.09 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one In3+ atom.