cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278218
title: Materials Data on Ba2Ta6Te2O21 by Materials Project

description: Ba2Ta6Te2O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.22 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ta–O bond distances ranging from 1.88–2.20 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1278219
title: Materials Data on Hf8FeTe6 by Materials Project

description: Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.61 Å. There are two shorter (3.01 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Hf–Fe bond lengths are 2.72 Å. Both Hf–Te bond lengths are 3.02 Å. In the third Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 3.18 Å. There are a spread of Hf–Te bond distances ranging from 2.97–3.11 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Hf–Fe bond length is 2.75 Å. All Hf–Te bond lengths are 2.96 Å. Fe is bonded in a 7-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing TeHf6 pentagonal pyramids. In the third Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms.
DOI: 10.17188/1278220
title: Materials Data on EuRh2 by Materials Project

description: EuRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Eu–Rh bond lengths are 3.17 Å. Rh is bonded to six equivalent Eu and six equivalent Rh atoms to form a mixture of edge, corner, and face-sharing RhEu6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.70 Å.
DOI: 10.17188/1278221
title: Materials Data on ThNi by Materials Project

description: ThNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.91–3.05 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.91–3.06 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Th and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Th and two equivalent Ni atoms.
DOI: 10.17188/1278222
title: Materials Data on As(CN)3 by Materials Project

description: As(CN)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four arsenic cyanide molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.98 Å. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.97 Å. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one As3- and one N3- atom. The C–As bond length is 1.96 Å. The C–N bond length is 1.17 Å. As3- is bonded in a distorted T-shaped geometry to three C4+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1278223
title: Materials Data on NaNb3O8 by Materials Project

description: NaNb3O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.50 Å) Na–O bond lengths. 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 1.83–2.38 Å. In the second 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 1.78–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1278224
title: Materials Data on Rb3Tm2Cu4Br13 by Materials Project

description: Rb3Tm2Cu4Br13 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (3.61 Å) and four longer (3.85 Å) Rb–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent CuBr4 tetrahedra. All Tm–Br bond lengths are 2.78 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with three equivalent TmBr6 octahedra and corners with three equivalent CuBr4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.46 Å) and three longer (2.48 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Tm3+, and one Cu1+ atom. In the second Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1278225
title: Materials Data on MnC5ClO5 by Materials Project

description: Mn(CO)5Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Mn(CO)5Cl clusters. Mn3+ is bonded in a 6-coordinate geometry to five C+1.60+ and one Cl1- atom. There are a spread of Mn–C bond distances ranging from 1.83–1.90 Å. The Mn–Cl bond length is 2.41 Å. There are three inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. Cl1- is bonded in a single-bond geometry to one Mn3+ atom.
DOI: 10.17188/1278226
title: Materials Data on IF7 (SG:41) 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: 10.17188/1278227
title: Materials Data on PbSO4 by Materials Project

description: PbSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one S6+ atom.
DOI: 10.17188/1278228
title: Materials Data on GdCdPd by Materials Project

description: GdPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.05 Å) and one longer (3.11 Å) Gd–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.37 Å) Gd–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.90 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Gd and four Pd atoms.
DOI: 10.17188/1278229
title: Materials Data on B6As by Materials Project

description: B6As is T-50 Boron-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.91 Å. In the second B site, B is bonded in a 6-coordinate geometry to five B and one As atom. Both B–B bond lengths are 1.73 Å. The B–As bond length is 2.01 Å. As is bonded in a distorted tetrahedral geometry to three equivalent B and one As atom. The As–As bond length is 2.41 Å.
DOI: 10.17188/1278230
title: Materials Data on LiIn(SiO3)2 by Materials Project

description: LiInSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Li–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ atom.
DOI: 10.17188/1278231
title: Materials Data on Re(Te4Cl3)2 by Materials Project

description: ReCl6Re(TeCl3)2(Te)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules, fifty-six tellurium molecules, and four Re(TeCl3)2 clusters. In each Re(TeCl3)2 cluster, Re4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Re–Cl bond lengths. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te+0.25+ atom.
DOI: 10.17188/1278232
title: Materials Data on Fe2TeWC10SeO10 by Materials Project

description: WFe2C6TeSeO6(CO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight formaldehyde molecules and one WFe2C6TeSeO6 ribbon oriented in the (1, 0, 0) direction. In the WFe2C6TeSeO6 ribbon, W2+ is bonded in a 2-coordinate geometry to one Te2- and one Se2- atom. The W–Te bond length is 2.79 Å. The W–Se bond length is 2.61 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.60+, one Te2-, and one Se2- atom. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. The Fe–Te bond length is 2.57 Å. The Fe–Se bond length is 2.42 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.60+, one Te2-, and one Se2- atom. There is one shorter (1.77 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–Te bond length is 2.57 Å. The Fe–Se bond length is 2.43 Å. There are six inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Te2- is bonded in a 2-coordinate geometry to one W2+, two Fe3+, and three O2- atoms. There are a spread of Te–O bond distances ranging from 3.43–3.72 Å. Se2- is bonded in a 2-coordinate geometry to one W2+ and two Fe3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.
DOI: 10.17188/1278233
title: Materials Data on Fe2MoC10(SeO5)2 by Materials Project

description: MoFe2C6(SeO3)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight formaldehyde molecules and one MoFe2C6(SeO3)2 ribbon oriented in the (1, 0, 0) direction. In the MoFe2C6(SeO3)2 ribbon, Mo2+ is bonded in a 2-coordinate geometry to two Se2- atoms. Both Mo–Se bond lengths are 2.61 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.60+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.82 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.60+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.41 Å. There are six inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mo2+ and two Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mo2+, two Fe3+, and two O2- atoms. There are one shorter (3.47 Å) and one longer (3.61 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Se2- atom.
DOI: 10.17188/1278234
title: Materials Data on GdInPd2 by Materials Project

description: Pd2GdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Gd–Pd bond lengths are 2.97 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent In atoms. All Pd–In bond lengths are 2.97 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1278235
title: Materials Data on LiGa(SiO3)2 by Materials Project

description: LiGaSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.39 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.15 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1278236
title: Materials Data on Cs3V4Te2ClO14 by Materials Project

description: Cs3V4Te2O14Cl crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent Cl1- atoms. There are four shorter (3.18 Å) and four longer (3.43 Å) Cs–O bond lengths. Both Cs–Cl bond lengths are 3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.28 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.86 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.96 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one V+4.50+, and one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V+4.50+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1278237
title: Materials Data on Rb4V5CdClO15 (SG:75) 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