cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698414
title: Materials Data on Tl2CoH12(SO7)2 by Materials Project

description: CoTl2H12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.17 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.47 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Tl1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+, one Tl1+, and two H1+ atoms.
DOI: 10.17188/1698415
title: Materials Data on Al2SiO5 by Materials Project

description: Al2SiO5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Al2SiO5 ribbon oriented in the (1, 0, 0) direction. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.89 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted corner-sharing AlO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.69–1.98 Å. In the third Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.70–1.91 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 two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the second Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.74 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Al3+ atoms.
DOI: 10.17188/1698417
title: Materials Data on Be2Co by Materials Project

description: Be2Co crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four Be2Co ribbons oriented in the (1, 0, 0) direction. Be is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.20 Å. Co is bonded in a 4-coordinate geometry to four equivalent Be atoms.
DOI: 10.17188/1698418
title: Materials Data on K4MgFe3(PO4)5 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: 10.17188/1698420
title: Materials Data on MnIn2(SeS)2 by Materials Project

description: MnIn2(SeS)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2(SeS)2 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to three equivalent Se2- and one S2- atom to form MnSe3S tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent MnSe3S tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–Se bond lengths are 2.50 Å. The Mn–S bond length is 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent MnSe3S tetrahedra, corners with three equivalent InSe3S tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.67 Å) and three longer (2.77 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to three equivalent Se2- and one S2- atom to form InSe3S tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InSe3S tetrahedra. The corner-sharing octahedral tilt angles are 58°. All In–Se bond lengths are 2.64 Å. The In–S bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SMnIn3 tetrahedra that share corners with six equivalent SMnIn3 tetrahedra, corners with three equivalent SIn4 trigonal pyramids, and edges with three equivalent SIn4 trigonal pyramids. In the second S2- site, S2- is bonded to four In3+ atoms to form distorted SIn4 trigonal pyramids that share corners with three equivalent SMnIn3 tetrahedra, corners with six equivalent SIn4 trigonal pyramids, and edges with three equivalent SMnIn3 tetrahedra.
DOI: 10.17188/1698422
title: Materials Data on Li4Ti3Cr5O16 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: 10.17188/1698423
title: Materials Data on YAlCo by Materials Project

description: YCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, five Co, and seven Al atoms. There are two shorter (3.29 Å) and one longer (3.30 Å) Y–Y bond lengths. There are a spread of Y–Co bond distances ranging from 2.93–3.22 Å. There are a spread of Y–Al bond distances ranging from 3.17–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y, seven Co, and five Al atoms. The Y–Y bond length is 2.97 Å. There are a spread of Y–Co bond distances ranging from 3.04–3.15 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Y and six Al atoms to form CoY6Al6 cuboctahedra that share corners with four equivalent CoY6Al6 cuboctahedra, corners with four equivalent AlY6Al2Co4 cuboctahedra, edges with two equivalent CoY6Al6 cuboctahedra, and faces with fourteen AlY6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.66–2.76 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Y, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.86 Å. Both Co–Al bond lengths are 2.54 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Y, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Y, four Co, and two equivalent Al atoms to form distorted AlY6Al2Co4 cuboctahedra that share corners with two equivalent CoY6Al6 cuboctahedra, corners with four equivalent AlY6Al4Co2 cuboctahedra, edges with six equivalent AlY6Al2Co4 cuboctahedra, faces with three equivalent CoY6Al6 cuboctahedra, and faces with eight AlY6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Y, two equivalent Co, and four Al atoms to form distorted AlY6Al4Co2 cuboctahedra that share corners with eight AlY6Al2Co4 cuboctahedra, edges with two equivalent AlY6Al4Co2 cuboctahedra, faces with four equivalent CoY6Al6 cuboctahedra, and faces with ten AlY6Al2Co4 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.75 Å) Al–Al bond lengths.
DOI: 10.17188/1698424
title: Materials Data on LiFeP2O7 by Materials Project

description: LiFeP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.99 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1698427
title: Materials Data on Li2CrO2 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: 10.17188/1698430
title: Materials Data on Li2CrFeO4 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: 10.17188/1698431
title: Materials Data on CuSiN2 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: 10.17188/1698432
title: Materials Data on Ca(RuN)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: 10.17188/1698433
title: Materials Data on Li5FeO3F2 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: 10.17188/1698434
title: Materials Data on Li4VF8 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: 10.17188/1698435
title: Materials Data on Cs2CrCl5O4 by Materials Project

description: Cs2CrO4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.34–3.62 Å. Cr is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Cr–O bond lengths are 1.82 Å. Both Cr–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to one Cr atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cs atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Cr atom. In the third Cl site, Cl is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1698436
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Al2O3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.68 Å) and three longer (1.84 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1698437
title: Materials Data on EuZrO3 by Materials Project

description: EuZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.47–2.99 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. All Zr–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu2+ and two equivalent Zr4+ atoms to form distorted corner-sharing OEu2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1698439
title: Materials Data on Al2Te2Cl7 by Materials Project

description: AlCl3AlTeCl4Te crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aluminum trichloride molecules, one ditellurium molecule, and one AlTeCl4 cluster. In the AlTeCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.12–2.26 Å. Te is bonded in a distorted bent 120 degrees geometry to one Te and one Cl atom. The Te–Te bond length is 2.57 Å. The Te–Cl bond length is 2.88 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Al and one Te atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1698440
title: Materials Data on Sr3(CrN2)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: 10.17188/1698441
title: Materials Data on Tm2MgS4 by Materials Project

description: MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four TmS6 octahedra, edges with four TmS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with six TmS6 octahedra, and an edgeedge with one MgS5 square pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Tm–S bond distances ranging from 2.66–2.78 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent MgS5 square pyramids, edges with four TmS6 octahedra, and edges with three equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Tm–S bond distances ranging from 2.61–2.81 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing STm2Mg3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Tm3+ atoms to form STm3Mg2 square pyramids that share corners with two equivalent STm2Mg3 square pyramids and edges with five STm3Mg2 square pyramids.
DOI: 10.17188/1698442
title: Materials Data on Y2(CuSn)3 by Materials Project

description: Y2(CuSn)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted linear geometry to one Cu and one Sn atom. The Y–Cu bond length is 2.81 Å. The Y–Sn bond length is 3.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to one Y, four equivalent Cu, and one Sn atom to form distorted CuYCu4Sn octahedra that share a cornercorner with one SnYCuSn4 octahedra, corners with five equivalent CuYCu4Sn octahedra, edges with four equivalent CuYCu4Sn octahedra, and edges with four equivalent SnCu2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cu bond lengths are 3.05 Å. The Cu–Sn bond length is 2.61 Å. In the second Cu site, Cu is bonded to four equivalent Cu and two equivalent Sn atoms to form distorted CuCu4Sn2 octahedra that share corners with four equivalent CuCu4Sn2 octahedra, edges with four equivalent CuCu4Sn2 octahedra, and edges with eight equivalent SnYCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cu bond lengths are 3.05 Å. Both Cu–Sn bond lengths are 2.53 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to one Y, one Cu, and four equivalent Sn atoms to form distorted SnYCuSn4 octahedra that share a cornercorner with one CuYCu4Sn octahedra, corners with five equivalent SnYCuSn4 octahedra, edges with four equivalent CuCu4Sn2 octahedra, and edges with four equivalent SnYCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Sn bond lengths are 3.05 Å. In the second Sn site, Sn is bonded to two equivalent Cu and four equivalent Sn atoms to form SnCu2Sn4 octahedra that share corners with four equivalent SnCu2Sn4 octahedra, edges with four equivalent SnCu2Sn4 octahedra, and edges with eight equivalent CuYCu4Sn octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Sn bond lengths are 3.05 Å.
DOI: 10.17188/1698443
title: Materials Data on Nb3CoSe6 by Materials Project

description: Nb3CoSe6 is Ilmenite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent CoSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.62 Å) and three longer (2.64 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.61 Å) and three longer (2.62 Å) Nb–Se bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. In the second Co2+ site, Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.