cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701631
title: Materials Data on Sn(ClO)2 by Materials Project

description: SnCl2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two SnCl2 clusters. In each SnCl2 cluster, Sn is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Sn–Cl bond distances ranging from 2.55–2.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Sn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1701632
title: Materials Data on CaB3O8 by Materials Project

description: (CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaB3O7 framework. In the CaB3O7 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent CaO7 hexagonal pyramids, corners with five BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one BO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent CaO7 hexagonal pyramids and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.
DOI: 10.17188/1701633
title: Materials Data on Sr2MnMoO6 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: 10.17188/1701634
title: Materials Data on CaHg2Pd by Materials Project

description: CaPdHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPdHg2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Hg atoms. Both Ca–Hg bond lengths are 3.21 Å. Pd is bonded in a linear geometry to two equivalent Hg atoms. Both Pd–Hg bond lengths are 2.65 Å. Hg is bonded in a linear geometry to one Ca and one Pd atom.
DOI: 10.17188/1701635
title: Materials Data on ZnGaFeO4 by Materials Project

description: ZnFeGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe3+, one Zn2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OZnGaFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Fe3+, one Zn2+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OZnGa2Fe trigonal pyramids.
DOI: 10.17188/1701636
title: Materials Data on KO2F by Materials Project

description: (KOF)2O2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional and consists of two water molecules and one KOF framework. In the KOF framework, K is bonded in a 6-coordinate geometry to three equivalent O and four equivalent F atoms. There are a spread of K–O bond distances ranging from 2.84–3.08 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) K–F bond lengths. O is bonded in a 2-coordinate geometry to three equivalent K atoms. F is bonded in a distorted square co-planar geometry to four equivalent K atoms.
DOI: 10.17188/1701637
title: Materials Data on Ce2(MoO4)3 by Materials Project

description: Ce2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.54 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.89 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Mo6+ atom.
DOI: 10.17188/1701638
title: Materials Data on Fe2SiO4 by Materials Project

description: Fe2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Fe–O bond distances ranging from 2.15–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are four shorter (2.15 Å) and two longer (2.29 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Fe–O bond distances ranging from 2.09–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.
DOI: 10.17188/1701639
title: Materials Data on SnAsO4 by Materials Project

description: SnAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnAsO4 sheets oriented in the (0, 1, 0) direction. Sn3+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent SnO6 pentagonal pyramids. There are a spread of Sn–O bond distances ranging from 2.24–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent SnO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn3+ and one As5+ atom.
DOI: 10.17188/1701641
title: Materials Data on FeOF 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: 10.17188/1701642
title: Materials Data on Ca4PbN4 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: 10.17188/1701643
title: Materials Data on VFe3Ni2(PO4)6 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: 10.17188/1701644
title: Materials Data on LiFe2(SO4)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: 10.17188/1701645
title: Materials Data on Nd(Sb3Ru)4 by Materials Project

description: Nd(RuSb3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent Sb1- atoms to form NdSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All Nd–Sb bond lengths are 3.51 Å. Ru+2.25+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent NdSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–Sb bond lengths are 2.64 Å. Sb1- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Ru+2.25+, and two equivalent Sb1- atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sb–Sb bond lengths.
DOI: 10.17188/1701646
title: Materials Data on Cr4CuO12 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: 10.17188/1701647
title: Materials Data on ZrSiNi by Materials Project

description: Ni(Zr)Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.73–2.76 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.36–2.52 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1701648
title: Materials Data on Dy2ZnPt by Materials Project

description: Dy2PtZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Zn atoms. All Dy–Pt bond lengths are 3.06 Å. All Dy–Zn bond lengths are 3.06 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1701650
title: Materials Data on TbAlGa by Materials Project

description: TbGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of edge and face-sharing TbAl6Ga6 cuboctahedra. All Tb–Ga bond lengths are 3.15 Å. All Tb–Al bond lengths are 3.15 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Al atoms. All Ga–Al bond lengths are 2.57 Å. Al is bonded in a 3-coordinate geometry to six equivalent Tb and three equivalent Ga atoms.
DOI: 10.17188/1701651
title: Materials Data on SmYCu4 by Materials Project

description: SmYCu4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Sm–Cu bond distances ranging from 2.99–3.15 Å. Y is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.97–3.15 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Sm, three equivalent Y, and four Cu atoms. There are three shorter (2.52 Å) and one longer (2.75 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Sm, three equivalent Y, and four Cu atoms. The Cu–Cu bond length is 2.77 Å.
DOI: 10.17188/1701652
title: Materials Data on B3H4NO5 by Materials Project

description: B3O5NH4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one B3O5 framework. In the B3O5 framework, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1701653
title: Materials Data on Ce3Hg by Materials Project

description: Ce3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Ce and four equivalent Hg atoms to form distorted CeCe8Hg4 cuboctahedra that share corners with twelve equivalent CeCe8Hg4 cuboctahedra, edges with eight equivalent CeCe8Hg4 cuboctahedra, edges with eight equivalent HgCe12 cuboctahedra, faces with four equivalent HgCe12 cuboctahedra, and faces with ten equivalent CeCe8Hg4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.38 Å) Ce–Ce bond lengths. All Ce–Hg bond lengths are 3.38 Å. In the second Ce site, Ce is bonded in a distorted square co-planar geometry to eight equivalent Ce and four equivalent Hg atoms. All Ce–Hg bond lengths are 3.31 Å. Hg is bonded to twelve Ce atoms to form HgCe12 cuboctahedra that share corners with four equivalent HgCe12 cuboctahedra, edges with eight equivalent HgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Hg4 cuboctahedra, faces with four equivalent HgCe12 cuboctahedra, and faces with eight equivalent CeCe8Hg4 cuboctahedra.
DOI: 10.17188/1701654
title: Materials Data on TmGa6 by Materials Project

description: TmGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form a mixture of edge and face-sharing TmGa12 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.24 Å) Tm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tm and five Ga atoms. There are one shorter (2.41 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Tm and three Ga atoms. The Ga–Ga bond length is 2.51 Å.
DOI: 10.17188/1701655
title: Materials Data on Er(Al5Fe)2 by Materials Project

description: ErFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Er–Fe bond lengths are 3.39 Å. There are a spread of Er–Al bond distances ranging from 3.09–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.50–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.98 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.89 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Er, two equivalent Fe, and nine Al atoms to form a mixture of distorted face and corner-sharing AlErAl9Fe2 cuboctahedra. The Al–Al bond length is 2.68 Å.
DOI: 10.17188/1701656
title: Materials Data on Pr3Al by Materials Project

description: Pr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Pr and four equivalent Al atoms. There are a spread of Pr–Pr bond distances ranging from 3.33–3.83 Å. There are two shorter (3.34 Å) and two longer (3.58 Å) Pr–Al bond lengths. Al is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing AlPr12 cuboctahedra.
DOI: 10.17188/1701659
title: Materials Data on Ba2ErV3O11 by Materials Project

description: Ba2ErV3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.14 Å. Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.68 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Er3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Er3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Er3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Er3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Er3+, and one V5+ atom.
DOI: 10.17188/1701660
title: Materials Data on CoP2(H4O5)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