cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685478
title: Materials Data on Nd6GaFe13 by Materials Project

description: Nd6Fe13Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.08–3.30 Å. The Nd–Ga bond length is 3.42 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.38 Å. Both Nd–Ga bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.76 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.66 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.55 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Ga is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1685479
title: Materials Data on TbFeSb3 by Materials Project

description: TbFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.16–3.37 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.29 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Tb3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Tb3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Tb3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Tb3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.05 Å.
DOI: 10.17188/1685480
title: Materials Data on SrNd(CoO3)2 by Materials Project

description: SrNd(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. Nd3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.42 Å) and four longer (2.48 Å) Nd–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1685481
title: Materials Data on Sr2Ti(SiO4)2 by Materials Project

description: Sr2TiSi2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.91 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.71 Å) and four longer (1.97 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1685482
title: Materials Data on HoBrO by Materials Project

description: HoOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one HoOBr sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ho–O bond lengths are 2.22 Å. All Ho–Br bond lengths are 3.19 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Ho3+ atoms.
DOI: 10.17188/1685483
title: Materials Data on K2FeF5 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: 10.17188/1685484
title: Materials Data on PrAlPd by Materials Project

description: PrPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five Pd and six equivalent Al atoms. There are four shorter (3.05 Å) and one longer (3.07 Å) Pr–Pd bond lengths. There are two shorter (3.33 Å) and four longer (3.40 Å) Pr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Al atoms. All Pd–Al bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Al atoms. All Pd–Al bond lengths are 2.89 Å. Al is bonded in a 12-coordinate geometry to six equivalent Pr and four Pd atoms.
DOI: 10.17188/1685485
title: Materials Data on Dy2Ga8Co by Materials Project

description: Dy2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with twelve GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with eight GaDy4Ga8 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 2.99 Å. There are two shorter (2.97 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with twelve GaDy4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra, edges with four equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with nine GaDy4Ga8 cuboctahedra.
DOI: 10.17188/1685486
title: Materials Data on Li6MnCoP2(CO7)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: 10.17188/1685487
title: Materials Data on Li4Mn3V3(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: 10.17188/1685488
title: Materials Data on Zn2Ni3O5 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: 10.17188/1685489
title: Materials Data on Cd3Pd by Materials Project

description: PdCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, corners with twelve equivalent CdCd8Pd4 cuboctahedra, edges with eighteen equivalent CdCd8Pd4 cuboctahedra, faces with eight equivalent PdCd12 cuboctahedra, and faces with twelve equivalent CdCd8Pd4 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.01 Å) Pd–Cd bond lengths. Cd is bonded to four equivalent Pd and eight equivalent Cd atoms to form distorted CdCd8Pd4 cuboctahedra that share corners with four equivalent PdCd12 cuboctahedra, corners with fourteen equivalent CdCd8Pd4 cuboctahedra, edges with six equivalent PdCd12 cuboctahedra, edges with twelve equivalent CdCd8Pd4 cuboctahedra, faces with four equivalent PdCd12 cuboctahedra, and faces with sixteen equivalent CdCd8Pd4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.08 Å.
DOI: 10.17188/1685490
title: Materials Data on Li2SnS3 by Materials Project

description: Li2SnS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four SnS6 octahedra, edges with four SnS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–S bond distances ranging from 2.58–2.73 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six SnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–S bond distances ranging from 2.68–2.70 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four SnS6 octahedra, edges with four SnS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.58 Å) and four longer (2.72 Å) Li–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.57 Å) and two longer (2.58 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent SnS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.57 Å) and four longer (2.58 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third S2- site, S2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1685491
title: Materials Data on NdWO5 by Materials Project

description: NdWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.59 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.06 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Nd and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Nd and one W atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Nd and one W atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Nd and one W atom.
DOI: 10.17188/1685492
title: Materials Data on MnZn3S4 by Materials Project

description: MnZn3S4 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1685493
title: Materials Data on Li3Cr(PO4)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: 10.17188/1685494
title: Materials Data on Ca3As2 by Materials Project

description: Ca3As2 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ca3As framework. In the Ca3As framework, Ca2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ca–As bond lengths are 2.72 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685496
title: Materials Data on SrCa5N4 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: 10.17188/1685498
title: Materials Data on Al2OsRh 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: 10.17188/1685499
title: Materials Data on NbTc2Sn by Materials Project

description: NbTc2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbTc2Sn ribbons oriented in the (1, 0, 0) direction. Nb2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.22 Å. Tc3- is bonded in a linear geometry to one Nb2+ and one Sn4+ atom. The Tc–Sn bond length is 2.63 Å. Sn4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1685500
title: Materials Data on ZrCrAgS4 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: 10.17188/1685501
title: Materials Data on In5(GeN3)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: 10.17188/1685502
title: Materials Data on LiYb2Cd by Materials Project

description: LiYb2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Li–Yb bond lengths are 3.32 Å. Yb is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms. All Yb–Cd bond lengths are 3.32 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1685503
title: Materials Data on Fe3Pb3N5 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: 10.17188/1685504
title: Materials Data on VSn(PO4)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: 10.17188/1685505
title: Materials Data on Al3As by Materials Project

description: Al3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al is bonded to eight equivalent Al and four equivalent As atoms to form distorted AlAl8As4 cuboctahedra that share corners with twelve equivalent AlAl8As4 cuboctahedra, edges with eight equivalent AsAl12 cuboctahedra, edges with sixteen equivalent AlAl8As4 cuboctahedra, faces with four equivalent AsAl12 cuboctahedra, and faces with fourteen equivalent AlAl8As4 cuboctahedra. All Al–Al bond lengths are 2.92 Å. All Al–As bond lengths are 2.92 Å. As is bonded to twelve equivalent Al atoms to form AsAl12 cuboctahedra that share corners with twelve equivalent AsAl12 cuboctahedra, edges with twenty-four equivalent AlAl8As4 cuboctahedra, faces with six equivalent AsAl12 cuboctahedra, and faces with twelve equivalent AlAl8As4 cuboctahedra.
DOI: 10.17188/1685506
title: Materials Data on KPbBr3O by Materials Project

description: KPbOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to two equivalent O2- and three Br1- atoms. Both K–O bond lengths are 2.57 Å. There are a spread of K–Br bond distances ranging from 3.29–3.81 Å. Pb4+ is bonded to six Br1- atoms to form a mixture of corner and edge-sharing PbBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Pb–Br bond distances ranging from 3.02–3.17 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Br1- atom. The O–Br bond length is 1.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pb4+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pb4+ and one O2- atom. In the third Br1- site, Br1- is bonded to one K1+ and three equivalent Pb4+ atoms to form distorted corner-sharing BrKPb3 trigonal pyramids.
DOI: 10.17188/1685507
title: Materials Data on Li12Fe5O16 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: 10.17188/1685508
title: Materials Data on ZrNi4O by Materials Project

description: ZrNi4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent O atoms. All Zr–Ni bond lengths are 2.76 Å. All Zr–O bond lengths are 2.88 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.35 Å. O is bonded to four equivalent Zr atoms to form corner-sharing OZr4 tetrahedra.