cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750001
title: Materials Data on PN3OF2 by Materials Project

description: F2PNNNO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four F2PNNNO clusters. In two of the F2PNNNO clusters, P5+ is bonded in a tetrahedral geometry to one N+0.33-, one O2-, and two F1- atoms. The P–N bond length is 1.66 Å. The P–O bond length is 1.46 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two 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 two of the F2PNNNO clusters, P5+ is bonded in a distorted tetrahedral geometry to one N+0.33-, one O2-, and two F1- atoms. The P–N bond length is 1.66 Å. The P–O bond length is 1.46 Å. Both P–F bond lengths are 1.56 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two 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.
DOI: 10.17188/1750004
title: Materials Data on Fe19Co5O32 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: 10.17188/1750005
title: Materials Data on EuP3 by Materials Project

description: EuP3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to nine P+0.67- atoms. There are a spread of Eu–P bond distances ranging from 2.95–3.32 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted tetrahedral geometry to one Eu2+ and three P+0.67- atoms. There are two shorter (2.23 Å) and one longer (2.29 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded in a 6-coordinate geometry to four equivalent Eu2+ and two P+0.67- atoms. The P–P bond length is 2.25 Å.
DOI: 10.17188/1750006
title: Materials Data on K2HgCl4 by Materials Project

description: K2HgCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent HgCl6 octahedra, corners with six KCl7 pentagonal bipyramids, edges with four equivalent HgCl6 octahedra, edges with three KCl7 pentagonal bipyramids, and faces with two equivalent KCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Cl bond distances ranging from 3.18–3.32 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent HgCl6 octahedra, corners with six KCl7 pentagonal bipyramids, edges with four equivalent HgCl6 octahedra, edges with three KCl7 pentagonal bipyramids, and faces with two equivalent KCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Cl bond distances ranging from 3.17–3.31 Å. Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with four KCl7 pentagonal bipyramids, edges with two equivalent HgCl6 octahedra, and edges with eight KCl7 pentagonal bipyramids. There are two shorter (2.48 Å) and four longer (2.97 Å) Hg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form ClK3Hg2 trigonal bipyramids that share corners with twelve ClK3Hg2 trigonal bipyramids and edges with eight ClK4Hg trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded to four K1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ClK4Hg trigonal bipyramids.
DOI: 10.17188/1750007
title: Materials Data on Dy5(Ge5Ir2)2 by Materials Project

description: Dy5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Dy–Ir bond lengths are 3.22 Å. There are eight shorter (2.99 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Ir and eight Ge atoms to form face-sharing DyGe8Ir4 cuboctahedra. All Dy–Ir bond lengths are 3.13 Å. There are a spread of Dy–Ge bond distances ranging from 2.94–3.09 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Dy–Ir bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.29–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Dy, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.90 Å.
DOI: 10.17188/1750008
title: Materials Data on Pr2SbO2 by Materials Project

description: Pr2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.62 Å) and two longer (3.67 Å) Pr–Sb bond lengths. There are three shorter (2.35 Å) and one longer (2.36 Å) Pr–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Pr3+ atoms. O2- is bonded to four equivalent Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1750009
title: Materials Data on Na3CoSiCO7 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: 10.17188/1750010
title: Materials Data on CsTm(MoO4)2 by Materials Project

description: CsTm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.39 Å. Tm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.74 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Tm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Tm3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tm3+, and one Mo6+ atom.
DOI: 10.17188/1750011
title: Materials Data on Tl2Mo3PCO12 by Materials Project

description: Mo3Tl2PO12C crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one methane molecule and one Mo3Tl2PO12 framework. In the Mo3Tl2PO12 framework, there are three inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.99–3.42 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo5+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1750012
title: Materials Data on Li4V3Cr3O12 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: 10.17188/1750014
title: Materials Data on Rb2InBiF6 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: 10.17188/1750015
title: Materials Data on NaU4V3O20 by Materials Project

description: NaU4V3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.39 Å) and four longer (2.73 Å) Na–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of U–O bond distances ranging from 1.83–2.23 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There is two shorter (1.74 Å) and two longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.73 Å) and two longer (1.75 Å) V–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom.
DOI: 10.17188/1750016
title: Materials Data on Ti3Co3(TeO8)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: 10.17188/1750017
title: Materials Data on Na2PtO3 by Materials Project

description: Na2PtO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PtO6 octahedra, corners with four equivalent NaO6 octahedra, edges with five equivalent PtO6 octahedra, and edges with seven equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Na–O bond distances ranging from 2.26–2.51 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent PtO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent PtO6 octahedra, and edges with ten equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.06 Å) and two longer (2.23 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1750018
title: Materials Data on Cu2W2O7 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: 10.17188/1750019
title: Materials Data on Li3CrB4O9 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: 10.17188/1750020
title: Materials Data on ZnCo(GeO3)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: 10.17188/1750021
title: Materials Data on Sr(ClO)2 by Materials Project

description: Sr(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to two equivalent O and six equivalent Cl atoms. Both Sr–O bond lengths are 3.08 Å. There are a spread of Sr–Cl bond distances ranging from 2.95–3.07 Å. O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.24 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr atoms.
DOI: 10.17188/1750023
title: Materials Data on Co3(P3O10)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: 10.17188/1750024
title: Materials Data on Nb(Br3O)2 by Materials Project

description: NbBr4O2(Br)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two bromine molecules, two hydrogen peroxide molecules, and two tetrabromoniobium molecules.
DOI: 10.17188/1750025
title: Materials Data on SrN by Materials Project

description: SrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N2- atoms to form a mixture of corner and edge-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.69 Å. N2- is bonded to six equivalent Sr2+ atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750026
title: Materials Data on V4OF11 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: 10.17188/1750027
title: Materials Data on BaTbAgTe3 by Materials Project

description: BaTbAgTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.91 Å. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, edges with two equivalent TbTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (3.13 Å) and four longer (3.16 Å) Tb–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra and edges with four equivalent TbTe6 octahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Tb3+, and one Ag1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tb2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750028
title: Materials Data on Er2Pt2O5 by Materials Project

description: Er2Pt2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.16 Å) and four longer (2.19 Å) Er–O bond lengths. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pt–O bond lengths are 2.24 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Pt2+ atoms to form distorted OEr2Pt2 tetrahedra that share corners with two equivalent OEr2Pt4 octahedra, corners with ten equivalent OEr2Pt2 tetrahedra, and edges with five equivalent OEr2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second O2- site, O2- is bonded to two equivalent Er3+ and four equivalent Pt2+ atoms to form OEr2Pt4 octahedra that share corners with four equivalent OEr2Pt4 octahedra, corners with eight equivalent OEr2Pt2 tetrahedra, and edges with four equivalent OEr2Pt4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1750029
title: Materials Data on Eu2CoRuO6 by Materials Project

description: Eu2RuCoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.74 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Ru–O bond distances ranging from 1.99–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.05 Å) and four longer (2.14 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Ru4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Ru4+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Eu3+, one Ru4+, and one Co2+ atom to form distorted corner-sharing OEu2CoRu tetrahedra.
DOI: 10.17188/1750030
title: Materials Data on V2O5 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