cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717007
title: Materials Data on Dy2MgS4 by Materials Project

description: MgDy2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six DyS6 octahedra and edges with three DyS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.48 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four DyS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Dy–S bond distances ranging from 2.71–2.77 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with eight DyS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent DyS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Dy–S bond distances ranging from 2.72–2.81 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Dy3+ atoms to form distorted corner-sharing SDy3Mg trigonal pyramids.
DOI: 10.17188/1717008
title: Materials Data on HfCuGeAs by Materials Project

description: HfCuGeAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ge and four equivalent As atoms. All Hf–Ge bond lengths are 2.85 Å. All Hf–As bond lengths are 2.78 Å. Cu is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing CuAs4 cuboctahedra. All Cu–As bond lengths are 2.53 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.64 Å. As is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.
DOI: 10.17188/1717009
title: Materials Data on V5O9 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: 10.17188/1717010
title: Materials Data on GdDy by Materials Project

description: Gd(Dy) is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Dy and six equivalent Gd atoms to form DyGd6Dy6 cuboctahedra that share corners with eighteen equivalent DyGd6Dy6 cuboctahedra, edges with six equivalent DyGd6Dy6 cuboctahedra, edges with twelve equivalent GdGd6Dy6 cuboctahedra, faces with eight equivalent DyGd6Dy6 cuboctahedra, and faces with twelve equivalent GdGd6Dy6 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Gd bond lengths are 3.53 Å. Gd is bonded to six equivalent Dy and six equivalent Gd atoms to form GdGd6Dy6 cuboctahedra that share corners with eighteen equivalent GdGd6Dy6 cuboctahedra, edges with six equivalent GdGd6Dy6 cuboctahedra, edges with twelve equivalent DyGd6Dy6 cuboctahedra, faces with eight equivalent GdGd6Dy6 cuboctahedra, and faces with twelve equivalent DyGd6Dy6 cuboctahedra. All Gd–Gd bond lengths are 3.58 Å.
DOI: 10.17188/1717011
title: Materials Data on NaP3PbO9 by Materials Project

description: NaPbP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.88 Å. Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1717012
title: Materials Data on MnC5(O2F)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: 10.17188/1717013
title: Materials Data on HfMnGa2 by Materials Project

description: HfMnGa2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Mn and eight Ga atoms. There are a spread of Hf–Mn bond distances ranging from 3.01–3.13 Å. There are a spread of Hf–Ga bond distances ranging from 2.79–3.03 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.78–2.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Hf and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.44–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Hf and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.48–2.65 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to five Hf, two equivalent Mn, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.96 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to five Hf, two equivalent Mn, and four Ga atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three Hf, four Mn, and one Ga atom. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Hf, four Mn, and one Ga atom. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to three Hf, three Mn, and two Ga atoms.
DOI: 10.17188/1717015
title: Materials Data on Na2NdGeO5 by Materials Project

description: Na2NdGeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.61 Å. Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two equivalent Na and two equivalent Nd atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Na, two equivalent Nd, and one Ge atom. In the third O site, O is bonded in a 4-coordinate geometry to four equivalent Na, one Nd, and one Ge atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four equivalent Na, one Nd, and one Ge atom.
DOI: 10.17188/1717016
title: Materials Data on MnFe2Ag2(PO4)3 by Materials Project

description: MnFe2Ag2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.20 Å) and four longer (2.28 Å) Mn–O bond lengths. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Fe+2.50+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Fe+2.50+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.50+, two equivalent Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.50+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1717017
title: Materials Data on VH6(OF)3 by Materials Project

description: VOF3(H2)3O2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules, one hydrogen peroxide molecule, and one VOF3 cluster. In the VOF3 cluster, V3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The V–O bond length is 1.60 Å. All V–F bond lengths are 1.76 Å. O2- is bonded in a single-bond geometry to one V3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.
DOI: 10.17188/1717019
title: Materials Data on La3Cd by Materials Project

description: La3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Cd atoms to form distorted LaLa8Cd4 cuboctahedra that share corners with twelve equivalent LaLa8Cd4 cuboctahedra, edges with eight equivalent CdLa12 cuboctahedra, edges with sixteen equivalent LaLa8Cd4 cuboctahedra, faces with four equivalent CdLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Cd4 cuboctahedra. All La–La bond lengths are 3.59 Å. All La–Cd bond lengths are 3.59 Å. Cd is bonded to twelve equivalent La atoms to form CdLa12 cuboctahedra that share corners with twelve equivalent CdLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Cd4 cuboctahedra, faces with six equivalent CdLa12 cuboctahedra, and faces with twelve equivalent LaLa8Cd4 cuboctahedra.
DOI: 10.17188/1717020
title: Materials Data on KCoO2 by Materials Project

description: KCoO2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.83 Å) and four longer (3.19 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.69 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. In the second Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. O2- is bonded in a 2-coordinate geometry to three K1+ and two Co3+ atoms.
DOI: 10.17188/1717021
title: Materials Data on VO2 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: 10.17188/1717022
title: Materials Data on MnAl12Fe by Materials Project

description: Al12FeMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.64 Å. Fe is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.64 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and four equivalent Al atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.98 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.80 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to one Fe and five Al atoms. The Al–Al bond length is 2.54 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. The Al–Al bond length is 2.63 Å.
DOI: 10.17188/1717023
title: Materials Data on Na4Mn5O12 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: 10.17188/1717024
title: Materials Data on Si2TeO7 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: 10.17188/1717025
title: Materials Data on Li10Fe2Co3Ni3O16 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: 10.17188/1717026
title: Materials Data on Rb(IO3)3 by Materials Project

description: Rb(O3I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.43 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.85 Å) and one longer (2.47 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and two I atoms. There are one shorter (1.87 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.85 Å) and one longer (2.57 Å) O–I bond lengths. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one Rb and two I atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.87 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to six O atoms.
DOI: 10.17188/1717027
title: Materials Data on LaNdNi2 by Materials Project

description: NdLaNi2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a square co-planar geometry to eight Ni atoms. There are four shorter (2.77 Å) and four longer (3.97 Å) Nd–Ni bond lengths. In the second Nd site, Nd is bonded in a square co-planar geometry to eight Ni atoms. There are four shorter (2.77 Å) and four longer (3.99 Å) Nd–Ni bond lengths. In the third Nd site, Nd is bonded in a square co-planar geometry to eight Ni atoms. There are four shorter (2.77 Å) and four longer (3.99 Å) Nd–Ni bond lengths. There are two inequivalent La sites. In the first La site, La is bonded in a square co-planar geometry to eight Ni atoms. There are a spread of La–Ni bond distances ranging from 2.75–4.00 Å. In the second La site, La is bonded in a square co-planar geometry to eight Ni atoms. There are four shorter (2.76 Å) and four longer (3.98 Å) La–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Nd and four La atoms to form distorted NiLa4Nd2 pentagonal pyramids that share corners with six NiLa4Nd2 pentagonal pyramids, edges with six equivalent NiLa6Nd6 cuboctahedra, edges with three NiLa4Nd2 pentagonal pyramids, faces with three equivalent NiLa6Nd6 cuboctahedra, and faces with two equivalent NiLa4Nd2 pentagonal pyramids. In the second Ni site, Ni is bonded to four Nd and two equivalent La atoms to form distorted NiLa2Nd4 pentagonal pyramids that share corners with six NiLa4Nd2 pentagonal pyramids, edges with six equivalent NiLa6Nd6 cuboctahedra, edges with three NiLa4Nd2 pentagonal pyramids, faces with three equivalent NiLa6Nd6 cuboctahedra, and faces with two equivalent NiLa2Nd4 pentagonal pyramids. In the third Ni site, Ni is bonded to six Nd and six La atoms to form NiLa6Nd6 cuboctahedra that share corners with twelve equivalent NiLa6Nd6 cuboctahedra, edges with six equivalent NiLa6Nd6 cuboctahedra, edges with twelve NiLa4Nd2 pentagonal pyramids, faces with two equivalent NiLa6Nd6 cuboctahedra, and faces with six NiLa4Nd2 pentagonal pyramids.
DOI: 10.17188/1717028
title: Materials Data on Cu(BrN3)2 by Materials Project

description: CuN6(Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two CuN6 ribbons oriented in the (0, 0, 1) direction. In each CuN6 ribbon, Cu2+ is bonded in a distorted square co-planar geometry to six N2- atoms. There are four shorter (1.83 Å) and two longer (2.78 Å) Cu–N bond lengths. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted linear geometry to one Cu2+ and one N2- atom. The N–N bond length is 1.11 Å. In the second N2- site, N2- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1717029
title: Materials Data on VRu4 by Materials Project

description: VRu4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. V is bonded in a 4-coordinate geometry to four equivalent Ru atoms. All V–Ru bond lengths are 2.49 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent V and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Ru atoms. There are a spread of Ru–Ru bond distances ranging from 2.63–2.83 Å.
DOI: 10.17188/1717031
title: Materials Data on La3Ni13B2 by Materials Project

description: La3Ni13B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.92 Å) and four longer (2.93 Å) La–Ni bond lengths. There are four shorter (2.92 Å) and two longer (2.93 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.35 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.54 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six Ni atoms.