cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714096
title: Materials Data on Na2Nb4O11 by Materials Project

description: Na2Nb4O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.77 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Nb–O bond distances ranging from 1.97–2.48 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms.
DOI: 10.17188/1714097
title: Materials Data on TiCr3(CuSe4)2 by Materials Project

description: TiCr3(CuSe4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent TiSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are one shorter (2.38 Å) and three longer (2.39 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu+1.50+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu+1.50+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids.
DOI: 10.17188/1714098
title: Materials Data on GaCuSe2 by Materials Project

description: CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight equivalent GaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (2.67 Å) Cu–Se bond lengths. Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with six equivalent GaSe6 octahedra, edges with four equivalent GaSe6 octahedra, and edges with eight equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (2.67 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of edge and corner-sharing SeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu4 octahedra that share corners with six equivalent SeGa2Cu4 octahedra and edges with twelve SeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714099
title: Materials Data on Rb2LiCoF6 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: 10.17188/1714100
title: Materials Data on Al5WN7 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: 10.17188/1714101
title: Materials Data on Sc2AlGa by Materials Project

description: Sc2GaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2GaAl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ga and one Al atom. The Sc–Ga bond length is 2.70 Å. The Sc–Al bond length is 2.75 Å. Ga is bonded in a linear geometry to two equivalent Sc atoms. Al is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1714102
title: Materials Data on CaMnBiO5 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: 10.17188/1714104
title: Materials Data on Y4MgRh by Materials Project

description: MgY4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Rh atoms. All Y–Y bond lengths are 3.55 Å. All Y–Rh bond lengths are 2.85 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Rh atoms. All Y–Y bond lengths are 3.67 Å. Both Y–Rh bond lengths are 2.84 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Rh atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Rh bond lengths are 3.54 Å. Rh is bonded in a 6-coordinate geometry to nine Y atoms.
DOI: 10.17188/1714105
title: Materials Data on K(MoO2)4 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: 10.17188/1714107
title: Materials Data on Co2SnO4 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: 10.17188/1714108
title: Materials Data on LiFe3(OF3)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: 10.17188/1714109
title: Materials Data on LaCo by Materials Project

description: LaCo1 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Co atoms. There are a spread of La–Co bond distances ranging from 2.62–3.41 Å. Co is bonded in a 1-coordinate geometry to eight equivalent La and three equivalent Co atoms. All Co–Co bond lengths are 2.96 Å.
DOI: 10.17188/1714110
title: Materials Data on Cs2InAsBr6 by Materials Project

description: Cs2InAsBr6 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 InBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.07 Å. In1+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 3.06 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 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 As–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one As3+ atom.
DOI: 10.17188/1714111
title: Materials Data on DyTm3 by Materials Project

description: Tm3Dy is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Dy atoms to form TmDy4Tm8 cuboctahedra that share corners with four equivalent DyTm12 cuboctahedra, corners with fourteen equivalent TmDy4Tm8 cuboctahedra, edges with six equivalent DyTm12 cuboctahedra, edges with twelve equivalent TmDy4Tm8 cuboctahedra, faces with four equivalent DyTm12 cuboctahedra, and faces with sixteen equivalent TmDy4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.46–3.57 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Tm–Dy bond lengths. Dy is bonded to twelve equivalent Tm atoms to form DyTm12 cuboctahedra that share corners with six equivalent DyTm12 cuboctahedra, corners with twelve equivalent TmDy4Tm8 cuboctahedra, edges with eighteen equivalent TmDy4Tm8 cuboctahedra, faces with eight equivalent DyTm12 cuboctahedra, and faces with twelve equivalent TmDy4Tm8 cuboctahedra.
DOI: 10.17188/1714112
title: Materials Data on AgAuF7 by Materials Project

description: AgFAuF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent AgF7 pentagonal bipyramids and an edgeedge with one AgF7 pentagonal bipyramid. There are a spread of Au–F bond distances ranging from 1.93–1.99 Å. Ag2+ is bonded to seven F1- atoms to form AgF7 pentagonal bipyramids that share corners with three equivalent AuF6 octahedra, corners with two equivalent AgF7 pentagonal bipyramids, and an edgeedge with one AuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ag–F bond distances ranging from 2.04–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au5+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Au5+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au5+ and one Ag2+ atom.
DOI: 10.17188/1714113
title: Materials Data on UReB4 by Materials Project

description: UReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.64–2.77 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.29–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1714114
title: Materials Data on Yb4Pt by Materials Project

description: Yb4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Yb4Pt clusters. Yb is bonded in a single-bond geometry to one Pt atom. The Yb–Pt bond length is 2.65 Å. Pt is bonded in a tetrahedral geometry to four equivalent Yb atoms.
DOI: 10.17188/1714115
title: Materials Data on NdNiGe3 by Materials Project

description: NdNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Nd–Ni bond lengths are 3.23 Å. There are a spread of Nd–Ge bond distances ranging from 3.12–3.28 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.33–2.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1714116
title: Materials Data on CaGd2BeO5 by Materials Project

description: CaBeGd2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.78 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.84 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Gd3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Gd3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Gd3+ atoms.
DOI: 10.17188/1714117
title: Materials Data on Li2SiNiO4 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: 10.17188/1714118
title: Materials Data on ZrAlIr by Materials Project

description: ZrIrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Ir, and four equivalent Al atoms. All Zr–Zr bond lengths are 3.24 Å. There are a spread of Zr–Ir bond distances ranging from 2.86–3.20 Å. There are two shorter (3.18 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Ir, and five Al atoms. The Zr–Zr bond length is 2.94 Å. There are a spread of Zr–Ir bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.20 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Zr and six Al atoms to form distorted IrZr6Al6 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.75 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Zr, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–2.74 Å. Both Ir–Al bond lengths are 2.56 Å. In the third Ir site, Ir is bonded to six Zr, four equivalent Ir, and two equivalent Al atoms to form distorted IrZr6Al2Ir4 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Ir, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1714119
title: Materials Data on Fe2S2O17 by Materials Project

description: (FeSO7)4(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two trioxidane molecules and one FeSO7 ribbon oriented in the (1, 0, 0) direction. In the FeSO7 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three SO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two SO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.75–2.50 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.
DOI: 10.17188/1714121
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1714122
title: Materials Data on TiH16C4(NCl3)2 by Materials Project

description: TiCl6((CH3)2NH2)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and two TiCl6 clusters. In each TiCl6 cluster, Ti4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.36 Å) and two longer (2.37 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.