cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717032
title: Materials Data on LiCoOF2 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: 10.17188/1717033
title: Materials Data on Mn2FeO4 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: 10.17188/1717034
title: Materials Data on Nb(SBr)2 by Materials Project

description: Nb(SBr)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb(SBr)2 sheet oriented in the (0, 0, 1) direction. Nb5+ is bonded in a 8-coordinate geometry to four S+1.50- and four equivalent Br1- atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Nb–S bond lengths. There are two shorter (2.75 Å) and two longer (2.79 Å) Nb–Br bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. The S–S bond length is 2.01 Å. In the second S+1.50- site, S+1.50- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and one S+1.50- atom. Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1717035
title: Materials Data on LiFeSiO4 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: 10.17188/1717036
title: Materials Data on K2NiH12(SO7)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: 10.17188/1717038
title: Materials Data on H16PtC4(NCl3)2 by Materials Project

description: PtCl6((CH3)2NH2)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and two PtCl6 clusters. In each PtCl6 cluster, Pt2- is bonded in an octahedral geometry to six Cl1- atoms. All Pt–Cl bond lengths are 2.35 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1717039
title: Materials Data on Nb3Ga2Cl9 by Materials Project

description: Nb3Ga2Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are four shorter (2.48 Å) and one longer (2.63 Å) Nb–Cl bond lengths. In the second Nb site, Nb is bonded to five Cl atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.69 Å. Ga is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are one shorter (2.92 Å) and two longer (2.97 Å) Ga–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Nb atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Nb and two equivalent Ga atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two Nb atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Nb and two equivalent Ga atoms.
DOI: 10.17188/1717040
title: Materials Data on Ta2(Ni7B2)3 by Materials Project

description: Ta2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing NiTaB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1717041
title: Materials Data on Ba2ZnIn by Materials Project

description: Ba2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2ZnIn ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Zn and one In atom. The Ba–Zn bond length is 3.65 Å. The Ba–In bond length is 3.38 Å. Zn is bonded in a linear geometry to two equivalent Ba atoms. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1717042
title: Materials Data on Fe10O9F11 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: 10.17188/1717044
title: Materials Data on ScMnGe2 by Materials Project

description: ScMnGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.75–2.98 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form a mixture of distorted edge and corner-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.76–2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.44–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are two shorter (2.52 Å) and four longer (2.55 Å) Mn–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six Sc, two equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Mn atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Mn, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1717045
title: Materials Data on Ti5S8 by Materials Project

description: Ti5S8 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of three Ti5S8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.39–2.57 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Ti–S bond distances ranging from 2.37–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms.
DOI: 10.17188/1717046
title: Materials Data on La2Ge3 by Materials Project

description: La2Ge3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.33 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.21–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to six La and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms.
DOI: 10.17188/1717047
title: Materials Data on CeNiGe3 by Materials Project

description: CeNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ce–Ni bond lengths are 3.21 Å. There are a spread of Ce–Ge bond distances ranging from 3.12–3.26 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.33–2.38 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.94 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1717048
title: Materials Data on Ca2V2(SeO5)3 by Materials Project

description: Ca2V2Se3O13O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ca2V2Se3O13 framework. In the Ca2V2Se3O13 framework, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.27 Å. There are two inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1717049
title: Materials Data on Re2S(ClO2)4 by Materials Project

description: Re2S(O2Cl)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Re2S(O2Cl)4 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- and two Cl1- atoms to form distorted ReCl2O4 octahedra that share corners with two equivalent SO4 tetrahedra. There is two shorter (1.71 Å) and two longer (2.25 Å) Re–O bond length. There are one shorter (2.28 Å) and one longer (2.29 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to four O2- and two Cl1- atoms to form distorted ReCl2O4 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.71–2.23 Å. Both Re–Cl bond lengths are 2.29 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four ReCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1717051
title: Materials Data on PH18C6NF4 by Materials Project

description: N(CH3)4PH6(CF2)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four PH6(CF2)2 clusters. In each PH6(CF2)2 cluster, there are two inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.09 Å. In the second C+2.67- site, C+2.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. P5+ is bonded in an octahedral geometry to two C+2.67- and four F1- atoms. There are a spread of P–F bond distances ranging from 1.71–1.74 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1717052
title: Materials Data on H2C(NO)2 by Materials Project

description: C3N5H6O4C3H6(N2O)2(NO2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four 190895-02-4 molecules, twelve nitrous acid molecules, and four schembl13318805 molecules.
DOI: 10.17188/1717053
title: Materials Data on LiFe(SO4)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: 10.17188/1717055
title: Materials Data on MnV8O24 by Materials Project

description: V8MnO24 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V8MnO24 sheet oriented in the (0, 0, 1) direction. there are four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.13 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.62–1.84 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.59–2.04 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.37 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted linear geometry to one V and one Mn atom. In the third O site, O is bonded in a single-bond geometry to one Mn atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mn atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two V atoms.
DOI: 10.17188/1717056
title: Materials Data on MnZnSe2 by Materials Project

description: ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.
DOI: 10.17188/1717057
title: Materials Data on V2(OF)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: 10.17188/1717058
title: Materials Data on Pt(NCl)2 by Materials Project

description: Pt(NCl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Pt(NCl)2 sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a distorted linear geometry to two equivalent N and four Cl1- atoms. Both Pt–N bond lengths are 1.75 Å. There are two shorter (2.47 Å) and two longer (2.75 Å) Pt–Cl bond lengths. In the second Pt2+ site, Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There is two shorter (1.91 Å) and two longer (1.96 Å) Pt–N bond length. There are two inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Pt2+ and two equivalent Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.74 Å) N–Cl bond lengths. In the second N site, N is bonded in a distorted linear geometry to two Pt2+ and one Cl1- atom. The N–Cl bond length is 2.18 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Pt2+, one N, and one Cl1- atom. The Cl–Cl bond length is 2.26 Å. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Pt2+, two equivalent N, and one Cl1- atom.
DOI: 10.17188/1717060
title: Materials Data on CsFeO2 by Materials Project

description: CsFeO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Cs–O bond lengths are 3.61 Å. Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. O2- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1717061
title: Materials Data on Li5V2Co5O12 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: 10.17188/1717062
title: Materials Data on CoB4O7 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