cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667208
title: Materials Data on KVCu3Se4 by Materials Project

description: KVCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.94 Å. V4+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.33 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Se2- is bonded to one K1+, one V4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeKVCu3 trigonal bipyramids.
DOI: 10.17188/1667209
title: Materials Data on Pu4Ir by Materials Project

description: Pu4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pu4Ir clusters. Pu is bonded in a single-bond geometry to one Ir atom. The Pu–Ir bond length is 2.60 Å. Ir is bonded in a tetrahedral geometry to four equivalent Pu atoms.
DOI: 10.17188/1667210
title: Materials Data on H5ClO4 by Materials Project

description: (H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1667211
title: Materials Data on C3NCl by Materials Project

description: ClC1C2N crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two chloromethane molecules and two dimethylamine molecules.
DOI: 10.17188/1667212
title: Materials Data on Ti3N4 by Materials Project

description: Ti3N4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 4–68°. There are a spread of Ti–N bond distances ranging from 1.96–2.27 Å. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ti–N bond distances ranging from 1.97–2.58 Å. In the third Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 4–68°. There are a spread of Ti–N bond distances ranging from 1.97–2.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second N3- site, N3- is bonded to six Ti4+ atoms to form distorted NTi6 octahedra that share a cornercorner with one NTi4 tetrahedra, corners with three equivalent NTi4 trigonal pyramids, edges with four equivalent NTi6 octahedra, edges with two equivalent NTi4 tetrahedra, and edges with three equivalent NTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three equivalent NTi6 octahedra, corners with four equivalent NTi4 tetrahedra, corners with two equivalent NTi4 trigonal pyramids, and edges with three equivalent NTi6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 tetrahedra that share a cornercorner with one NTi6 octahedra, corners with two equivalent NTi4 tetrahedra, corners with four equivalent NTi4 trigonal pyramids, edges with two equivalent NTi6 octahedra, and edges with two equivalent NTi4 tetrahedra. The corner-sharing octahedral tilt angles are 42°.
DOI: 10.17188/1667213
title: Materials Data on Ca2La2Cu3O8 by Materials Project

description: La2Ca2Cu3O8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.90 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.66 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OCa5Cu octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1667214
title: Materials Data on LiThRh2 by Materials Project

description: LiThRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Li–Rh bond lengths are 2.89 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Th–Rh bond lengths are 2.89 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Th atoms.
DOI: 10.17188/1667215
title: Materials Data on LiP5WO15 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: 10.17188/1667216
title: Materials Data on MnGa4 by Materials Project

description: MnGa4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Mn–Ga bond lengths are 2.43 Å. Ga is bonded in a distorted linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1667217
title: Materials Data on YbP3(HO)6 by Materials Project

description: Yb(H2PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Yb(H2PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are four shorter (2.30 Å) and two longer (2.33 Å) Yb–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two YbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. Both P–H bond lengths are 1.43 Å. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom.
DOI: 10.17188/1667218
title: Materials Data on K2Pd3Se2 by Materials Project

description: K2Pd3Se2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four K2Pd3Se2 sheets oriented in the (0, 0, 1) direction. K is bonded in a 7-coordinate geometry to three Pd and four equivalent Se atoms. There are a spread of K–Pd bond distances ranging from 3.15–3.21 Å. There are a spread of K–Se bond distances ranging from 3.47–3.64 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent K, three Pd, and two equivalent Se atoms. There are one shorter (2.65 Å) and two longer (2.76 Å) Pd–Pd bond lengths. There are one shorter (2.48 Å) and one longer (2.51 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent K, four equivalent Pd, and two equivalent Se atoms. Both Pd–Se bond lengths are 2.49 Å. Se is bonded in a 7-coordinate geometry to four equivalent K and three Pd atoms.
DOI: 10.17188/1667219
title: Materials Data on La4Ni12B7 by Materials Project

description: La4Ni12B7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of La–B bond distances ranging from 2.79–3.16 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted bent 150 degrees geometry to two equivalent B3- atoms. Both La–B bond lengths are 2.75 Å. In the third La+2.25+ site, La+2.25+ is bonded in a single-bond geometry to one B3- atom. The La–B bond length is 2.80 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of La–B bond distances ranging from 2.76–2.95 Å. There are eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.51 Å. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two B3- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni1+ site, Ni1+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.24 Å. In the fourth Ni1+ site, Ni1+ is bonded in a water-like geometry to two B3- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ni–B bond lengths. In the fifth Ni1+ site, Ni1+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.93–2.07 Å. In the sixth Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.52 Å. In the seventh Ni1+ site, Ni1+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.12 Å. In the eighth Ni1+ site, Ni1+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.17 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to one La+2.25+ and six Ni1+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent La+2.25+, six Ni1+, and one B3- atom. The B–B bond length is 1.86 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent La+2.25+, six Ni1+, and one B3- atom. The B–B bond length is 1.93 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to six Ni1+ and one B3- atom. The B–B bond length is 1.78 Å. In the fifth B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom. In the sixth B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to three La+2.25+, four Ni1+, and one B3- atom.
DOI: 10.17188/1667220
title: Materials Data on HoAgTe2 by Materials Project

description: HoAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent HoTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.06 Å) and three longer (3.16 Å) Ho–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent HoTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are one shorter (2.79 Å) and three longer (2.83 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ho3+ and one Ag1+ atom to form distorted TeHo3Ag trigonal pyramids that share corners with six equivalent TeHo3Ag3 octahedra, corners with six equivalent TeHo3Ag trigonal pyramids, and edges with three equivalent TeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the second Te2- site, Te2- is bonded to three equivalent Ho3+ and three equivalent Ag1+ atoms to form TeHo3Ag3 octahedra that share corners with six equivalent TeHo3Ag trigonal pyramids, edges with six equivalent TeHo3Ag3 octahedra, and edges with three equivalent TeHo3Ag trigonal pyramids.
DOI: 10.17188/1667222
title: Materials Data on CaTaTi(PO4)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: 10.17188/1667223
title: Materials Data on CdOs2(NO2)4 by Materials Project

description: Cd(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four cadmium molecules, and eight OsO4 clusters. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.
DOI: 10.17188/1667224
title: Materials Data on Ni(NF7)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: 10.17188/1667225
title: Materials Data on SmPRu2C by Materials Project

description: SmRu2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to four equivalent C4- and three equivalent P3- atoms. All Sm–C bond lengths are 2.68 Å. There are one shorter (3.04 Å) and two longer (3.13 Å) Sm–P bond lengths. Ru2+ is bonded in a single-bond geometry to one C4- and three equivalent P3- atoms. The Ru–C bond length is 1.87 Å. There are one shorter (2.45 Å) and two longer (2.48 Å) Ru–P bond lengths. C4- is bonded to four equivalent Sm3+ and two equivalent Ru2+ atoms to form a mixture of corner and edge-sharing CSm4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°. P3- is bonded in a 9-coordinate geometry to three equivalent Sm3+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1667226
title: Materials Data on Y2ClO2 by Materials Project

description: Y2O2Cl is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Y2O2Cl cluster. Y is bonded in a linear geometry to one O and one Cl atom. The Y–O bond length is 1.81 Å. The Y–Cl bond length is 2.83 Å. O is bonded in a single-bond geometry to one Y atom. Cl is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1667227
title: Materials Data on BaZnSn2 by Materials Project

description: BaZnSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent Zn and eight Sn atoms. There are two shorter (3.63 Å) and four longer (4.02 Å) Ba–Zn bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.62–4.03 Å. Zn is bonded in a 1-coordinate geometry to six equivalent Ba, two equivalent Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.51 Å. The Zn–Sn bond length is 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to four equivalent Ba, one Zn, and four equivalent Sn atoms.
DOI: 10.17188/1667228
title: Materials Data on CsAc3 by Materials Project

description: CsAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve Ac atoms to form CsAc12 cuboctahedra that share corners with six equivalent CsAc12 cuboctahedra, corners with twelve AcCs4Ac8 cuboctahedra, edges with eighteen AcCs4Ac8 cuboctahedra, faces with eight equivalent CsAc12 cuboctahedra, and faces with twelve AcCs4Ac8 cuboctahedra. There are six shorter (4.15 Å) and six longer (4.22 Å) Cs–Ac bond lengths. There are three inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen equivalent AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the second Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.02–4.40 Å. In the third Ac site, Ac is bonded to four equivalent Cs and eight Ac atoms to form distorted AcCs4Ac8 cuboctahedra that share corners with four equivalent CsAc12 cuboctahedra, corners with fourteen AcCs4Ac8 cuboctahedra, edges with six equivalent CsAc12 cuboctahedra, edges with twelve AcCs4Ac8 cuboctahedra, faces with four equivalent CsAc12 cuboctahedra, and faces with sixteen AcCs4Ac8 cuboctahedra.
DOI: 10.17188/1667229
title: Materials Data on Ta2AlRe by Materials Project

description: Ta2ReAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReAl ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Al atom. The Ta–Re bond length is 2.22 Å. The Ta–Al bond length is 2.66 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Al is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1667230
title: Materials Data on Li4Cu3Ni(PO4)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: 10.17188/1667231
title: Materials Data on Mg2Ti3MnS8 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: 10.17188/1667232
title: Materials Data on Li8MnCo7(PO4)12 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: 10.17188/1667233
title: Materials Data on RbTaCl6 by Materials Project

description: RbTaCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent TaCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent TaCl6 octahedra, and faces with two equivalent TaCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Rb–Cl bond distances ranging from 3.68–3.79 Å. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent Rb1+ and one Ta5+ atom.