cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675690
title: Materials Data on Ti2Nb2Ni2C by Materials Project

description: Ti2Nb2Ni2C crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.46–2.51 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.03 Å) Ti–Ni bond lengths. Both Ti–C bond lengths are 2.13 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.78 Å) and two longer (3.05 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.16 Å. In the second Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (3.06 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.18 Å. In the third Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.81 Å) and two longer (2.98 Å) Nb–Ni bond lengths. Both Nb–C bond lengths are 2.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Nb, and three equivalent Ni atoms. There are two shorter (2.56 Å) and one longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Nb, and three equivalent Ni atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Ni–Ni bond lengths. C is bonded to two equivalent Ti and four Nb atoms to form corner-sharing CTi2Nb4 octahedra. The corner-sharing octahedra tilt angles range from 34–39°.
DOI: 10.17188/1675691
title: Materials Data on UN2O7 by Materials Project

description: UN2O7 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two UN2O7 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.45 Å. N4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.90 Å) and two longer (3.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one N4+, and one O2- atom.
DOI: 10.17188/1675692
title: Materials Data on NaNd3Ti2(SbO7)2 by Materials Project

description: NaNd3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.62 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.66 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Nd3+ atoms to form corner-sharing ONaNd3 tetrahedra.
DOI: 10.17188/1675693
title: Materials Data on NaCr(GeO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1675694
title: Materials Data on Mg2BO4 by Materials Project

description: Mg2BO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one B atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one B atom. In the fourth O site, O is bonded to four Mg atoms to form a mixture of edge and corner-sharing OMg4 tetrahedra.
DOI: 10.17188/1675696
title: Materials Data on Na2PdAuF6 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: 10.17188/1675697
title: Materials Data on LiGd2In by Materials Project

description: LiGd2In 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 Gd atoms. All Li–Gd bond lengths are 3.25 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Gd–In bond lengths are 3.25 Å. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1675698
title: Materials Data on Zn2SO6 by Materials Project

description: Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.07 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.24 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Zn and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zn atoms.
DOI: 10.17188/1675699
title: Materials Data on TiWN3 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: 10.17188/1675700
title: Materials Data on CaSi(HO2)2 by Materials Project

description: CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four CaH2SiO4 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–2.36 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent O2- atoms. There is one shorter (1.39 Å) and one longer (2.21 Å) O–O bond length. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent O2- atoms.
DOI: 10.17188/1675701
title: Materials Data on TaVO5 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: 10.17188/1675702
title: Materials Data on Mn(PO3)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: 10.17188/1675703
title: Materials Data on La2ZnHg by Materials Project

description: La2HgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2HgZn ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Hg and one Zn atom. The La–Hg bond length is 3.12 Å. The La–Zn bond length is 2.94 Å. Hg is bonded in a linear geometry to two equivalent La atoms. Zn is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1675704
title: Materials Data on LiP3(WO6)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: 10.17188/1675705
title: Materials Data on Nb2FeB2 by Materials Project

description: Nb2FeB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nb2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.39 Å) and four longer (2.43 Å) Nb–B bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Fe–B bond lengths are 2.31 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Nb2+, two equivalent Fe2+, and one B3- atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1675706
title: Materials Data on Y4MgPt by Materials Project

description: MgY4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of face and corner-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Y bond distances ranging from 3.34–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Pt atoms. All Y–Y bond lengths are 3.58 Å. All Y–Pt bond lengths are 2.88 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Pt atoms. All Y–Y bond lengths are 3.69 Å. Both Y–Pt bond lengths are 2.87 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Pt atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Pt bond lengths are 3.57 Å. Pt is bonded in a 6-coordinate geometry to nine Y atoms.
DOI: 10.17188/1675707
title: Materials Data on ScBiO3 by Materials Project

description: BiScO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with nine equivalent BiO6 pentagonal pyramids, edges with three equivalent ScO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. There are three shorter (2.10 Å) and three longer (2.21 Å) Sc–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with nine equivalent ScO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are three shorter (2.37 Å) and three longer (2.43 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Sc3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1675710
title: Materials Data on Yb(HoSe2)2 by Materials Project

description: Yb(HoSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.97 Å) Yb–Se bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.83 Å) and four longer (2.89 Å) Ho–Se bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six HoSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.87 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Ho3+ atoms to form a mixture of corner and edge-sharing SeYb2Ho3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Ho3+ atoms.
DOI: 10.17188/1675711
title: Materials Data on TiBeNi2 by Materials Project

description: BeTiNi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTiNi2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ni atoms. Both Be–Ni bond lengths are 2.16 Å. Ti is bonded in a linear geometry to two equivalent Ni atoms. Both Ti–Ni bond lengths are 2.05 Å. Ni is bonded in a linear geometry to one Be and one Ti atom.
DOI: 10.17188/1675712
title: Materials Data on Nd4Rh6Pb19 by Materials Project

description: Nd4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.29–3.50 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.87 Å. There are a spread of Rh–Pb bond distances ranging from 2.71–2.92 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Nd and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Nd atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Nd and two equivalent Rh atoms.
DOI: 10.17188/1675713
title: Materials Data on SiPb3 by Materials Project

description: (Pb)3Si crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of six lead molecules and two silicon molecules.
DOI: 10.17188/1675715
title: Materials Data on CrReO4 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: 10.17188/1675716
title: Materials Data on Ir(SeBr3)3 by Materials Project

description: IrSe3Br8Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four IrSe3Br8 clusters. In each IrSe3Br8 cluster, Ir3+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.37–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ir3+ and four Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.03 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Se–Br bond lengths. There are eight inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1675717
title: Materials Data on Ni3Mo by Materials Project

description: Ni3Mo crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ni atoms to form MoNi6Mo6 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with twelve equivalent NiNi9Mo3 cuboctahedra. All Mo–Mo bond lengths are 2.60 Å. All Mo–Ni bond lengths are 2.63 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with twelve equivalent NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with twelve NiNi9Mo3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, and faces with eighteen NiNi9Mo3 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. In the third Ni site, Ni is bonded to three equivalent Mo and nine Ni atoms to form NiNi9Mo3 cuboctahedra that share corners with seventeen NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with sixteen NiNi9Mo3 cuboctahedra, faces with six equivalent MoNi6Mo6 cuboctahedra, and faces with fifteen NiNi9Mo3 cuboctahedra. All Ni–Mo bond lengths are 2.63 Å. There are three shorter (2.50 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent MoNi6Mo6 cuboctahedra, corners with sixteen NiNi9Mo3 cuboctahedra, edges with six equivalent MoNi6Mo6 cuboctahedra, edges with eighteen NiNi9Mo3 cuboctahedra, and faces with thirty-four NiNi9Mo3 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.60–5.21 Å.