cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746379
title: Materials Data on Yb(Ga2Cu)4 by Materials Project

description: Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight equivalent Cu and twelve Ga atoms to form distorted YbGa12Cu8 cuboctahedra that share faces with eight equivalent GaYb2Ga8Cu2 cuboctahedra and faces with sixteen CuYb2Ga4Cu6 cuboctahedra. All Yb–Cu bond lengths are 3.46 Å. There are eight shorter (3.13 Å) and four longer (3.15 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Cu and twelve Ga atoms. There are four shorter (3.12 Å) and four longer (3.37 Å) Yb–Cu bond lengths. There are a spread of Yb–Ga bond distances ranging from 3.13–3.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two Yb, three Cu, and seven Ga atoms to form distorted CuYb2Ga7Cu3 cuboctahedra that share corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, corners with eight CuYb2Ga4Cu6 cuboctahedra, edges with two equivalent GaYb2Ga8Cu2 cuboctahedra, edges with four CuYb2Ga4Cu6 cuboctahedra, a faceface with one YbGa12Cu8 cuboctahedra, a faceface with one GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga7Cu3 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.62–2.74 Å. In the second Cu site, Cu is bonded to two equivalent Yb, six Cu, and four Ga atoms to form distorted CuYb2Ga4Cu6 cuboctahedra that share corners with four equivalent CuYb2Ga7Cu3 cuboctahedra, corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, edges with five CuYb2Ga4Cu6 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga4Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. There are two shorter (2.70 Å) and two longer (2.92 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to one Yb, three Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.09 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two Yb, two equivalent Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.76 Å. In the third Ga site, Ga is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form distorted GaYb2Ga8Cu2 cuboctahedra that share corners with two equivalent GaYb2Ga8Cu2 cuboctahedra, corners with twelve CuYb2Ga4Cu6 cuboctahedra, edges with four equivalent CuYb2Ga7Cu3 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with six CuYb2Ga7Cu3 cuboctahedra. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Cu, and seven Ga atoms. The Ga–Ga bond length is 2.72 Å.
DOI: 10.17188/1746380
title: Materials Data on V5Ni(PO4)6 by Materials Project

description: V5Ni(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) V–O bond lengths. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.02 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.16 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.06 Å) V–O bond length. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (1.99 Å) and three longer (2.15 Å) Ni–O bond lengths. 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 NiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.
DOI: 10.17188/1746382
title: Materials Data on OsPt4 by Materials Project

description: Pt2Os(Pt)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six platinum black molecules and three Pt2Os sheets oriented in the (0, 0, 1) direction. In each Pt2Os sheet, Os2- is bonded to six equivalent Os2- and six equivalent Pt+0.50+ atoms to form a mixture of face, edge, and corner-sharing OsOs6Pt6 cuboctahedra. All Os–Os bond lengths are 2.80 Å. All Os–Pt bond lengths are 2.71 Å. Pt+0.50+ is bonded in a 3-coordinate geometry to three equivalent Os2- atoms.
DOI: 10.17188/1746383
title: Materials Data on LuSeI by Materials Project

description: LuISe crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two selenium molecules and two LuI clusters. In each LuI cluster, Lu3+ is bonded in a single-bond geometry to one I1- atom. The Lu–I bond length is 2.75 Å. I1- is bonded in a single-bond geometry to one Lu3+ atom.
DOI: 10.17188/1746384
title: Materials Data on Ba7GeN6 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: 10.17188/1746385
title: Materials Data on PrGa6 by Materials Project

description: PrGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Pr is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing PrGa12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.30 Å) Pr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.50 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Pr and three Ga atoms. The Ga–Ga bond length is 2.50 Å.
DOI: 10.17188/1746386
title: Materials Data on KY(TeO3)2 by Materials Project

description: KY(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.13 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OK2YTe tetrahedra.
DOI: 10.17188/1746387
title: Materials Data on Tb3Pm by Materials Project

description: Tb3Pm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pm atoms to form TbTb8Pm4 cuboctahedra that share corners with twelve equivalent TbTb8Pm4 cuboctahedra, edges with eight equivalent PmTb12 cuboctahedra, edges with sixteen TbTb8Pm4 cuboctahedra, faces with four equivalent PmTb12 cuboctahedra, and faces with fourteen TbTb8Pm4 cuboctahedra. All Tb–Tb bond lengths are 3.59 Å. All Tb–Pm bond lengths are 3.59 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Pm atoms to form TbTb8Pm4 cuboctahedra that share corners with four equivalent TbTb8Pm4 cuboctahedra, corners with eight equivalent PmTb12 cuboctahedra, edges with twenty-four TbTb8Pm4 cuboctahedra, faces with six equivalent PmTb12 cuboctahedra, and faces with twelve TbTb8Pm4 cuboctahedra. All Tb–Pm bond lengths are 3.59 Å. Pm is bonded to twelve Tb atoms to form PmTb12 cuboctahedra that share corners with four equivalent PmTb12 cuboctahedra, corners with eight equivalent TbTb8Pm4 cuboctahedra, edges with eight equivalent PmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Pm4 cuboctahedra, faces with four equivalent PmTb12 cuboctahedra, and faces with fourteen TbTb8Pm4 cuboctahedra.
DOI: 10.17188/1746388
title: Materials Data on MgNb2 by Materials Project

description: MgNb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Nb atoms to form distorted MgMg6Nb6 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with twelve equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with twelve equivalent NbMg3Nb9 cuboctahedra, faces with six equivalent MgMg6Nb6 cuboctahedra, and faces with fourteen equivalent NbMg3Nb9 cuboctahedra. There are two shorter (2.77 Å) and four longer (3.05 Å) Mg–Mg bond lengths. There are two shorter (3.05 Å) and four longer (3.12 Å) Mg–Nb bond lengths. Nb is bonded to three equivalent Mg and nine equivalent Nb atoms to form distorted NbMg3Nb9 cuboctahedra that share corners with six equivalent MgMg6Nb6 cuboctahedra, corners with nine equivalent NbMg3Nb9 cuboctahedra, edges with six equivalent MgMg6Nb6 cuboctahedra, edges with fifteen equivalent NbMg3Nb9 cuboctahedra, faces with seven equivalent MgMg6Nb6 cuboctahedra, and faces with twelve equivalent NbMg3Nb9 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.77–3.22 Å.
DOI: 10.17188/1746389
title: Materials Data on ZnCoTe3O8 by Materials Project

description: CoZnTe3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.03–2.53 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.59 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.77 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.75 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.12 Å) Te–O bond lengths. In the fourth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one Zn2+, and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, one Zn2+, and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom.
DOI: 10.17188/1746390
title: Materials Data on SnSe by Materials Project

description: SnSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnSe sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to five equivalent Se2- atoms to form a mixture of corner and edge-sharing SnSe5 square pyramids. There are a spread of Sn–Se bond distances ranging from 2.74–3.05 Å. Se2- is bonded to five equivalent Sn2+ atoms to form a mixture of corner and edge-sharing SeSn5 square pyramids.
DOI: 10.17188/1746391
title: Materials Data on K2NaTlCl6 by Materials Project

description: K2NaTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.78 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.73 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.61 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Tl3+ atom.
DOI: 10.17188/1746392
title: Materials Data on Pd3N2 by Materials Project

description: Pd3N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Pd3N2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.11 Å. In the second Pd2+ site, Pd2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Pd–N bond lengths are 2.02 Å. N3- is bonded to five Pd2+ atoms to form a mixture of edge and corner-sharing NPd5 square pyramids.
DOI: 10.17188/1746393
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules and eight water molecules.
DOI: 10.17188/1746394
title: Materials Data on Li2PtAu by Materials Project

description: Li2PtAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PtAu ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Pt and one Au atom. The Li–Pt bond length is 2.47 Å. The Li–Au bond length is 2.48 Å. Pt is bonded in a linear geometry to two equivalent Li atoms. Au is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1746395
title: Materials Data on TaCrO4 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: 10.17188/1746396
title: Materials Data on K3Al by Materials Project

description: (K)3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one aluminum molecule and three potassium molecules.
DOI: 10.17188/1746397
title: Materials Data on Ca3Ga2(SnO4)3 by Materials Project

description: Ca3Sn3Ga2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.63 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.62 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Ga–O bond lengths are 1.88 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and corners with four equivalent GaO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ga3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Sn4+ atom.
DOI: 10.17188/1746398
title: Materials Data on YbCeAg2 by Materials Project

description: YbCeAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Yb–Ag bond lengths are 3.21 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ce–Ag bond lengths are 3.21 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms.
DOI: 10.17188/1746399
title: Materials Data on DyRh2Pb by Materials Project

description: DyRh2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Dy–Rh bond lengths are 2.92 Å. All Dy–Pb bond lengths are 3.37 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.92 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Dy and eight equivalent Rh atoms.
DOI: 10.17188/1746400
title: Materials Data on U3VSb5 by Materials Project

description: U3VSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+3.33+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.12–3.27 Å. V5+ is bonded to six equivalent Sb3- atoms to form face-sharing VSb6 octahedra. All V–Sb bond lengths are 2.79 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five equivalent U+3.33+ and two equivalent V5+ atoms to form a mixture of face, edge, and corner-sharing SbU5V2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+3.33+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.04 Å.
DOI: 10.17188/1746401
title: Materials Data on TaNi by Materials Project

description: TaNi is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.82–2.89 Å. There are three shorter (2.77 Å) and six longer (3.01 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Ta–Ta bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.73–2.98 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are one shorter (2.61 Å) and six longer (3.12 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.67 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Ni atoms. All Ta–Ta bond lengths are 3.10 Å. All Ta–Ni bond lengths are 2.68 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.77 Å) and three longer (2.78 Å) Ta–Ni bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Ta–Ni bond lengths. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ta and six equivalent Ni atoms. All Ta–Ni bond lengths are 2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to seven Ta and five Ni atoms to form NiTa7Ni5 cuboctahedra that share corners with fifteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with thirteen NiTa7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the second Ni site, Ni is bonded to eight Ta and four equivalent Ni atoms to form distorted NiTa8Ni4 cuboctahedra that share corners with thirteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with ten equivalent NiTa8Ni4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Ta and six equivalent Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa7Ni5 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa7Ni5 cuboctahedra.