cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691151
title: Materials Data on B3H4 by Materials Project

description: (BH)5B3H4B4H7 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules, four diborane molecules, four B3H4 clusters, and four B4H7 clusters. In each B3H4 cluster, there are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.30 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.38 Å) B–H bond length. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In each B4H7 cluster, there are four inequivalent B sites. In the first B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of B–H bond distances ranging from 1.19–1.37 Å. In the third B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are seven inequivalent H sites. In the first H site, H is bonded in an L-shaped geometry to two B atoms. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in an L-shaped geometry to two B atoms. In the fifth H site, H is bonded in an L-shaped geometry to two B atoms. In the sixth H site, H is bonded in a single-bond geometry to one B atom. In the seventh H site, H is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1691152
title: Materials Data on Ba2Mn2Se2OF2 by Materials Project

description: (BaF)2Mn2Se2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent F1- atoms. All Ba–Se bond lengths are 3.46 Å. All Ba–F bond lengths are 2.68 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.85 Å. Both Mn–O bond lengths are 2.18 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1691153
title: Materials Data on RbBaVSe4 by Materials Project

description: RbBaVSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.01 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.68 Å. V5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) V–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, two equivalent Ba2+, and one V5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, two equivalent Ba2+, and one V5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, three equivalent Ba2+, and one V5+ atom.
DOI: 10.17188/1691154
title: Materials Data on HoSn3 by Materials Project

description: HoSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Sn atoms to form HoSn12 cuboctahedra that share corners with four equivalent HoSn12 cuboctahedra, corners with two equivalent SnHo4Sn square pyramids, and faces with four equivalent HoSn12 cuboctahedra. There are a spread of Ho–Sn bond distances ranging from 3.13–3.44 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.15–3.36 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Ho and one Sn atom to form distorted SnHo4Sn square pyramids that share corners with two equivalent HoSn12 cuboctahedra, corners with four equivalent SnHo4Sn square pyramids, and edges with four equivalent SnHo4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Ho and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Ho and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Ho and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.
DOI: 10.17188/1691155
title: Materials Data on Rb3BrF12 by Materials Project

description: Rb3BrF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to two equivalent Br and eight F atoms. Both Rb–Br bond lengths are 3.76 Å. There are four shorter (2.96 Å) and four longer (3.21 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded to two equivalent Br and six F atoms to form distorted corner-sharing RbBr2F6 hexagonal bipyramids. Both Rb–Br bond lengths are 3.43 Å. There are a spread of Rb–F bond distances ranging from 2.69–2.94 Å. Br is bonded to six Rb atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Rb and one F atom. The F–F bond length is 1.43 Å. In the second F site, F is bonded in a 2-coordinate geometry to two Rb and one F atom. The F–F bond length is 1.90 Å. In the third F site, F is bonded in a 3-coordinate geometry to two Rb and two F atoms. The F–F bond length is 1.76 Å.
DOI: 10.17188/1691156
title: Materials Data on K2TlPCO7 by Materials Project

description: K2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.28 Å. Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.21–2.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Tl3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one Tl3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tl3+, and one P5+ atom.
DOI: 10.17188/1691157
title: Materials Data on SrLa2Mn2O7 by Materials Project

description: SrLa2Mn2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.87 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Mn3+ atom to form distorted OSrLa4Mn octahedra that share corners with eight OSr2La2Mn2 octahedra and edges with eight OSrLa4Mn octahedra. The corner-sharing octahedra tilt angles range from 12–46°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn3+ atom to form distorted OSr4LaMn octahedra that share corners with twelve OSr2La2Mn2 octahedra, edges with eight OSrLa4Mn octahedra, and faces with four equivalent OSr2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Mn3+ atoms.
DOI: 10.17188/1691158
title: Materials Data on Tl2(ReS2)3 by Materials Project

description: Tl2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.53 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.41 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.56 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ atoms.
DOI: 10.17188/1691159
title: Materials Data on Mg2Co7O12 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: 10.17188/1691160
title: Materials Data on Sn3Te by Materials Project

description: (Sn)2SnTe is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sn sheets oriented in the (0, 0, 1) direction and two SnTe sheets oriented in the (0, 0, 1) direction. In each Sn sheet, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. All Sn–Sn bond lengths are 3.25 Å. In each SnTe sheet, Sn is bonded in a square co-planar geometry to four equivalent Te atoms. All Sn–Te bond lengths are 3.25 Å. Te is bonded in a square co-planar geometry to four equivalent Sn atoms.
DOI: 10.17188/1691161
title: Materials Data on RbV3O8 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: 10.17188/1691162
title: Materials Data on MnTe6O13 by Materials Project

description: MnTe6O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.25 Å) Mn–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.21 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1691164
title: Materials Data on SrLaGaO4 by Materials Project

description: SrLaGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ga–O bond distances ranging from 1.95–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Ga3+ atoms to form distorted OSr2La2Ga2 octahedra that share corners with fourteen OSrLa4Ga octahedra, edges with two equivalent OSr2La2Ga2 octahedra, and faces with eight OSrLa4Ga octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Ga3+ atom to form distorted OSrLa4Ga octahedra that share corners with seventeen OSrLa4Ga octahedra, edges with eight OSrLa4Ga octahedra, and faces with four equivalent OSr2La2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ga3+ atom to form distorted OSr4LaGa octahedra that share corners with seventeen OSrLa4Ga octahedra, edges with eight OSrLa4Ga octahedra, and faces with four equivalent OSr2La2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1691165
title: Materials Data on K2Cr2AsHO10 by Materials Project

description: K2Cr2AsHO10 crystallizes in the trigonal P3_221 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 six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.85 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.31 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr6+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.
DOI: 10.17188/1691166
title: Materials Data on Cs2AlInCl6 by Materials Project

description: Cs2InAlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 3.08 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.36 Å. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one In1+, and one Al3+ atom.
DOI: 10.17188/1691167
title: Materials Data on Cu2SnS3 by Materials Project

description: Cu2SnS3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SnS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and corners with six equivalent SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.44–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing SCu2Sn2 tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing SCu3Sn tetrahedra.
DOI: 10.17188/1691168
title: Materials Data on Ti(C5Cl)4 by Materials Project

description: TiCl4(C)20 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fullerene molecules and twelve titanium tetrachloride molecules.
DOI: 10.17188/1691169
title: Materials Data on Tl2Co2(SO4)3 by Materials Project

description: Co2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Co–O bond lengths. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.90 Å. In the second Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.94 Å. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+, one Tl3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Co4+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one Tl3+, and one S+3.33+ atom.
DOI: 10.17188/1691171
title: Materials Data on Rb3CrF6 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