cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708238
title: Materials Data on Mg3(SO6)2 by Materials Project

description: Mg3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mg–O bond distances ranging from 2.05–2.18 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 corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1708240
title: Materials Data on VPbO4 by Materials Project

description: VPbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1708241
title: Materials Data on Sm3Mg2TiS8 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: 10.17188/1708242
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are two shorter (2.92 Å) and one longer (3.22 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and five equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.95–3.06 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.06 Å.
DOI: 10.17188/1708243
title: Materials Data on BaCdPb by Materials Project

description: BaCdPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Pb atoms. There are a spread of Ba–Cd bond distances ranging from 3.65–3.94 Å. There are a spread of Ba–Pb bond distances ranging from 3.65–3.97 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba, one Cd, and three equivalent Pb atoms. The Cd–Cd bond length is 2.98 Å. There are two shorter (3.14 Å) and one longer (3.28 Å) Cd–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Cd, and one Pb atom. The Pb–Pb bond length is 3.13 Å.
DOI: 10.17188/1708244
title: Materials Data on Si by Materials Project

description: Si is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.39 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.32 Å) and two longer (2.35 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.35 Å.
DOI: 10.17188/1708245
title: Materials Data on SrMn2O11 by Materials Project

description: SrMn2O11 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.77 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. In the second Mn site, Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.59 Å) and three longer (1.64 Å) Mn–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sr and one Mn atom. In the second O site, O is bonded in a distorted linear geometry to one Sr and one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Sr atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one Mn atom.
DOI: 10.17188/1708246
title: Materials Data on YCu3HgSe4 by Materials Project

description: YCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.62 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.62 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.63 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Y3+, three equivalent Cu1+, and one Hg2+ atom.
DOI: 10.17188/1708247
title: Materials Data on CoRe2(MoS4)2 by Materials Project

description: Re2Co(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.24 Å) and two longer (2.27 Å) Co–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoReMo2 tetrahedra.
DOI: 10.17188/1708248
title: Materials Data on RbNaCa2Nb4O13 by Materials Project

description: RbCa2NaNb4O13 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.20 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.84 Å) Na–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–3.01 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.96–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Ca2+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1708250
title: Materials Data on Tb3Ru by Materials Project

description: Tb3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Tb–Ru bond distances ranging from 2.86–3.26 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) Tb–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Tb atoms.
DOI: 10.17188/1708251
title: Materials Data on Mn12Ge4N3 by Materials Project

description: Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two N atoms. Both Mn–Ge bond lengths are 2.47 Å. Both Mn–N bond lengths are 1.90 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. There are two shorter (2.55 Å) and two longer (2.61 Å) Mn–Ge bond lengths. The Mn–N bond length is 1.91 Å. In the third Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. All Mn–Ge bond lengths are 2.62 Å. The Mn–N bond length is 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four equivalent Ge and two N atoms. All Mn–Ge bond lengths are 2.62 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–N bond length. Ge is bonded in a 12-coordinate geometry to ten Mn atoms. There are three inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 27°.
DOI: 10.17188/1708252
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four equivalent Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to five equivalent Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1708254
title: Materials Data on GdWClO4 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: 10.17188/1708255
title: Materials Data on Y3Fe2Si3 by Materials Project

description: Y3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Y–Fe bond lengths are 3.20 Å. There are a spread of Y–Si bond distances ranging from 2.86–3.30 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to four equivalent Fe and six Si atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.15 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.15 Å. Fe is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to five Y and three equivalent Fe atoms.
DOI: 10.17188/1708256
title: Materials Data on Tm2(Al3Pd)3 by Materials Project

description: Tm2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.44 Å) and four longer (3.47 Å) Tm–Pd bond lengths. There are a spread of Tm–Al bond distances ranging from 3.04–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.66 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Pd, and two equivalent Al atoms.
DOI: 10.17188/1708257
title: Materials Data on Sc2ZnPd by Materials Project

description: Sc2PdZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Zn atoms. All Sc–Pd bond lengths are 2.89 Å. All Sc–Zn bond lengths are 2.89 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1708258
title: Materials Data on Nd2Sb3Pd by Materials Project

description: Nd2PdSb3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2PdSb3 ribbon oriented in the (0, 0, 1) direction. Nd3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.67- atom. The Nd–Pd bond length is 2.54 Å. The Nd–Sb bond length is 2.81 Å. Pd2+ is bonded in a linear geometry to two equivalent Nd3+ atoms. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a distorted single-bond geometry to one Nd3+ and one Sb+2.67- atom. The Sb–Sb bond length is 2.66 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a linear geometry to two equivalent Sb+2.67- atoms.
DOI: 10.17188/1708259
title: Materials Data on SrCa7Mn7CrO20 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: 10.17188/1708260
title: Materials Data on Ho3Pt by Materials Project

description: Ho3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.84–3.35 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.80 Å) and one longer (2.91 Å) Ho–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1708262
title: Materials Data on Tm4NiB13 by Materials Project

description: Tm4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tm–B bond distances ranging from 2.52–2.87 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.16 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tm3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.08 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tm3+ and three B+1.15- atoms. There is two shorter (1.76 Å) and one longer (1.87 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tm3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.17188/1708263
title: Materials Data on U6Al43Cr4 by Materials Project

description: U6Cr4Al43 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to one U, one Cr, and fifteen Al atoms. The U–U bond length is 3.02 Å. The U–Cr bond length is 3.65 Å. There are a spread of U–Al bond distances ranging from 3.00–3.52 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.52–2.64 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlU2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.98 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.03 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. Both Al–Al bond lengths are 2.78 Å. In the fifth Al site, Al is bonded to two equivalent U, one Cr, and nine Al atoms to form distorted AlU2Al9Cr cuboctahedra that share a cornercorner with one AlU2Al9Cr cuboctahedra, edges with three AlU2Al9Cr cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with six AlU2Al9Cr cuboctahedra. Both Al–Al bond lengths are 2.92 Å. In the sixth Al site, Al is bonded to three equivalent U and nine Al atoms to form AlU3Al9 cuboctahedra that share corners with three equivalent AlU3Al9 cuboctahedra, edges with three equivalent AlU2Al9Cr cuboctahedra, and faces with five AlU2Al9Cr cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, one Cr, and seven Al atoms. The Al–Al bond length is 2.64 Å.
DOI: 10.17188/1708264
title: Materials Data on Cs2KTaBr6 by Materials Project

description: Cs2KTaBr6 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 KBr6 octahedra, and faces with four equivalent TaBr6 octahedra. All Cs–Br bond lengths are 4.11 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.16 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ta3+ atom.