cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651767
title: Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project

description: Ba8Sc3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (2.93 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1651768
title: Materials Data on YMgTiS4 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: 10.17188/1651769
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1651770
title: Materials Data on U(Fe2Ge)2 by Materials Project

description: UFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Ge atoms. All U–Fe bond lengths are 2.95 Å. There are two shorter (2.89 Å) and four longer (2.92 Å) U–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to one U and three equivalent Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Fe atoms.
DOI: 10.17188/1651771
title: Materials Data on CaCu4As4(HO13)2 by Materials Project

description: CaCu4As4(HO13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.16–2.74 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.26 Å. In the second Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.22 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Cu and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one As atom. In the sixth O site, O is bonded in a distorted water-like geometry to one As and one H atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two equivalent Cu and one As atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one As atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu, one As, and one H atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cu atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1651772
title: Materials Data on K2RbGaF6 by Materials Project

description: RbK2GaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.62 Å. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent GaF6 octahedra. All K–F bond lengths are 3.23 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.92 Å. F1- is bonded in a 2-coordinate geometry to one Rb1+, four equivalent K1+, and one Ga3+ atom.
DOI: 10.17188/1651774
title: Materials Data on Sr4LiMn2Cu3(SO)4 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: 10.17188/1651775
title: Materials Data on Ce2CoRu3 by Materials Project

description: Ce2Ru3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to nine equivalent Ru and three equivalent Co atoms. There are three shorter (3.09 Å) and six longer (3.10 Å) Ce–Ru bond lengths. All Ce–Co bond lengths are 3.10 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Co atoms to form RuCe6Co2Ru4 cuboctahedra that share corners with four equivalent CoCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Co2Ru4 cuboctahedra, edges with six equivalent RuCe6Co2Ru4 cuboctahedra, faces with six equivalent CoCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Co2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.64 Å. Both Ru–Co bond lengths are 2.63 Å. Co is bonded to six equivalent Ce and six equivalent Ru atoms to form CoCe6Ru6 cuboctahedra that share corners with six equivalent CoCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Co2Ru4 cuboctahedra, edges with six equivalent CoCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Co2Ru4 cuboctahedra.
DOI: 10.17188/1651776
title: Materials Data on Ba2Ni(NO2)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: 10.17188/1651777
title: Materials Data on KMg(CO5)2 by Materials Project

description: KMg(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–3.19 Å. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.39 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.29 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one C atom.
DOI: 10.17188/1651778
title: Materials Data on Se(Br3O)2 by Materials Project

description: O2SeBr6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight water molecules and four SeBr6 clusters. In each SeBr6 cluster, Se2- is bonded in an octahedral geometry to six equivalent Br1+ atoms. All Se–Br bond lengths are 2.54 Å. Br1+ is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1651779
title: Materials Data on RbMg6W by Materials Project

description: RbMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with six equivalent WMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.22–3.24 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.21 Å. Both Mg–W bond lengths are 3.05 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent W atoms. All Mg–Mg bond lengths are 3.19 Å. Both Mg–W bond lengths are 3.06 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent W atoms. There are one shorter (3.04 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.20 Å) and one longer (3.24 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, eight Mg, and two equivalent W atoms. Both Mg–W bond lengths are 3.24 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent RbMg12 cuboctahedra.
DOI: 10.17188/1651780
title: Materials Data on GaAs by Materials Project

description: GaAs is High Pressure Cadmuum Telluride structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ga3+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- atoms. Both Ga–As bond lengths are 2.82 Å. As3- is bonded in a 6-coordinate geometry to two equivalent Ga3+ and four equivalent As3- atoms. There are two shorter (2.68 Å) and two longer (2.82 Å) As–As bond lengths.
DOI: 10.17188/1651781
title: Materials Data on Hf3AlN by Materials Project

description: Hf3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.86 Å) and one longer (2.94 Å) Hf–Al bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Hf–Al bond lengths are 2.86 Å. Both Hf–N bond lengths are 2.28 Å. Al is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 25°.
DOI: 10.17188/1651782
title: Materials Data on Cs2RbAlBr6 by Materials Project

description: Cs2RbAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.29 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Al3+ atom.
DOI: 10.17188/1651783
title: Materials Data on CsBO6 by Materials Project

description: CsBO6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to sixteen O atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.43 Å. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Cs atoms to form a mixture of edge and corner-sharing OCs4 tetrahedra. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one B atom.
DOI: 10.17188/1651784
title: Materials Data on DyZnCuAs2 by Materials Project

description: DyCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six As3- atoms to form DyAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent DyAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.99 Å) Dy–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent DyAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent DyAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.49 Å) and one longer (2.62 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent DyAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent DyAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are one shorter (2.51 Å) and three longer (2.53 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Dy3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsDy3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsDy3ZnCu3 pentagonal bipyramids and edges with twelve AsDy3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Dy3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsDy3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1651785
title: Materials Data on Y2CuHg by Materials Project

description: Y2CuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CuHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Cu and one Hg atom. The Y–Cu bond length is 2.78 Å. The Y–Hg bond length is 3.06 Å. Cu is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1651786
title: Materials Data on LiZn(SbO2)4 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: 10.17188/1651787
title: Materials Data on YTh9MgO20 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: 10.17188/1651788
title: Materials Data on Pt(NCl)2 by Materials Project

description: PtN4PtCl4 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of two platinum(iv) chloride molecules and two tetraaminoplatinum molecules.
DOI: 10.17188/1651789
title: Materials Data on Si2BPH28C9 by Materials Project

description: BH3Si2C9PH25 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 13283-31-3 molecules and four 78312-99-9 molecules.
DOI: 10.17188/1651790
title: Materials Data on AsXeO2F7 by Materials Project

description: XeO2FAsF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeO2F clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.82 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeO2F cluster, Xe is bonded in a distorted trigonal non-coplanar geometry to two O and one F atom. Both Xe–O bond lengths are 1.84 Å. The Xe–F bond length is 2.03 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1651791
title: Materials Data on Cd5Ni by Materials Project

description: Cd5Ni crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one Ni and seven Cd atoms. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cd bond distances ranging from 2.56–2.77 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one Ni and nine Cd atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–Cd bond distances ranging from 2.62–2.84 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Ni and eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.81–2.87 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.66–2.80 Å. There are sixteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.27 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–3.39 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.32 Å. In the fourth Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.44 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.08–3.33 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and four Cd atoms. The Cd–Cd bond length is 2.90 Å. In the seventh Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.19 Å. In the ninth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the tenth Cd site, Cd is bonded in a 2-coordinate geometry to two Ni and three Cd atoms. The Cd–Cd bond length is 2.94 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to nine Cd atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted single-bond geometry to one Ni and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to one Ni and ten Cd atoms. Both Cd–Cd bond lengths are 3.11 Å. In the fourteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ni and three Cd atoms. In the fifteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and two Cd atoms.