cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740388
title: Materials Data on NaPHO3 by Materials Project

description: NaPHO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and three O2- atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.19–2.27 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two Na1+ atoms. In the second H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P4+ atom.
DOI: 10.17188/1740389
title: Materials Data on SbPd3 by Materials Project

description: Pd3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Sb atoms to form PdSb4Pd8 cuboctahedra that share corners with twelve equivalent PdSb4Pd8 cuboctahedra, edges with eight equivalent SbPd12 cuboctahedra, edges with sixteen equivalent PdSb4Pd8 cuboctahedra, faces with four equivalent SbPd12 cuboctahedra, and faces with fourteen equivalent PdSb4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. All Pd–Sb bond lengths are 2.87 Å. Sb is bonded to twelve equivalent Pd atoms to form SbPd12 cuboctahedra that share corners with twelve equivalent SbPd12 cuboctahedra, edges with twenty-four equivalent PdSb4Pd8 cuboctahedra, faces with six equivalent SbPd12 cuboctahedra, and faces with twelve equivalent PdSb4Pd8 cuboctahedra.
DOI: 10.17188/1740390
title: Materials Data on Rb3GaP6(HO3)6 by Materials Project

description: Rb3GaP6(HO3)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with two equivalent GaO6 octahedra, corners with four equivalent PHO3 tetrahedra, and edges with two equivalent PHO3 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Rb–O bond distances ranging from 3.10–3.45 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent RbO8 hexagonal bipyramids and corners with six equivalent PHO3 tetrahedra. All Ga–O bond lengths are 1.98 Å. P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one GaO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. The P–H bond length is 1.42 Å. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom.
DOI: 10.17188/1740391
title: Materials Data on BiPdSe by Materials Project

description: PdBiSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded to three equivalent Bi and three equivalent Se atoms to form PdBi3Se3 octahedra that share corners with twelve equivalent PdBi3Se3 octahedra, corners with three equivalent BiPd3Se trigonal pyramids, and corners with three equivalent SeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Bi bond lengths are 2.77 Å. All Pd–Se bond lengths are 2.66 Å. Bi is bonded to three equivalent Pd and one Se atom to form distorted BiPd3Se trigonal pyramids that share corners with three equivalent PdBi3Se3 octahedra, corners with six equivalent BiPd3Se trigonal pyramids, and corners with nine equivalent SeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.80 Å. Se is bonded to three equivalent Pd and one Bi atom to form SeBiPd3 trigonal pyramids that share corners with three equivalent PdBi3Se3 octahedra, corners with six equivalent SeBiPd3 trigonal pyramids, and corners with nine equivalent BiPd3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1740392
title: Materials Data on Mg2CO5 by Materials Project

description: Mg2CO5 crystallizes in the monoclinic P2_1/c 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 edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.50 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg and one C atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1740393
title: Materials Data on NiO3 by Materials Project

description: NiO3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two water molecules and one NiO2 sheet oriented in the (0, 0, 1) direction. In the NiO2 sheet, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Ni–O bond lengths are 1.81 Å. O is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1740394
title: Materials Data on ZnCdSe2 by Materials Project

description: CdZnSe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Cd–Se bond lengths are 3.01 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Zn–Se bond lengths are 3.01 Å. Se2- is bonded in a body-centered cubic geometry to four equivalent Cd2+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1740395
title: Materials Data on Ba3(IrN2)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: 10.17188/1740396
title: Materials Data on ClO3 by Materials Project

description: ClO3 is alpha carbon monoxide-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four hypochlorous acid molecules.
DOI: 10.17188/1740397
title: Materials Data on Eu(GaSe2)2 by Materials Project

description: EuGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.26 Å) and four longer (3.29 Å) Eu–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Eu2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Ga2 trigonal pyramids.
DOI: 10.17188/1740398
title: Materials Data on Li4Ni2C4SO16 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: 10.17188/1740399
title: Materials Data on Ni3Ag by Materials Project

description: Ni3Ag1 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ag atoms to form NiNi8Ag4 cuboctahedra that share corners with twelve equivalent NiNi8Ag4 cuboctahedra, edges with eight equivalent AgNi12 cuboctahedra, edges with sixteen NiNi8Ag4 cuboctahedra, faces with four equivalent AgNi12 cuboctahedra, and faces with fourteen NiNi8Ag4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.61 Å) Ni–Ni bond lengths. All Ni–Ag bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ag atoms to form NiNi8Ag4 cuboctahedra that share corners with four equivalent NiNi8Ag4 cuboctahedra, corners with eight equivalent AgNi12 cuboctahedra, edges with twenty-four NiNi8Ag4 cuboctahedra, faces with six equivalent AgNi12 cuboctahedra, and faces with twelve NiNi8Ag4 cuboctahedra. All Ni–Ag bond lengths are 2.60 Å. Ag is bonded to twelve Ni atoms to form AgNi12 cuboctahedra that share corners with four equivalent AgNi12 cuboctahedra, corners with eight equivalent NiNi8Ag4 cuboctahedra, edges with eight equivalent AgNi12 cuboctahedra, edges with sixteen equivalent NiNi8Ag4 cuboctahedra, faces with four equivalent AgNi12 cuboctahedra, and faces with fourteen NiNi8Ag4 cuboctahedra.
DOI: 10.17188/1740400
title: Materials Data on Co(N2Cl)3 by Materials Project

description: Co(N2Cl)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent ClN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.79 Å. N is bonded in a distorted single-bond geometry to one Co3+ and five Cl1- atoms. There are one shorter (2.24 Å) and four longer (2.86 Å) N–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve equivalent N atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent ClN6 octahedra. In the second Cl1- site, Cl1- is bonded to six equivalent N atoms to form ClN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent ClN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740401
title: Materials Data on Lu2(Ni7B2)3 by Materials Project

description: Lu2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded to sixteen Ni atoms to form distorted LuNi16 tetrahedra that share edges with six equivalent LuNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.52 Å) and twelve longer (2.92 Å) Lu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent LuNi16 tetrahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to one Lu and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiLuB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Lu, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1740402
title: Materials Data on Sr2Co(BrO)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: 10.17188/1740403
title: Materials Data on HoInNi4 by Materials Project

description: HoNi4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Ho–Ni bond lengths are 2.91 Å. All Ho–In bond lengths are 3.04 Å. Ni is bonded to three equivalent Ho, six equivalent Ni, and three equivalent In atoms to form a mixture of edge, face, and corner-sharing NiHo3In3Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Ni atoms.
DOI: 10.17188/1740404
title: Materials Data on NiO2 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: 10.17188/1740405
title: Materials Data on CsS2N3 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: 10.17188/1740406
title: Materials Data on K3Ni(NO2)5 by Materials Project

description: K3Ni(NO2)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.18 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.17 Å. Ni2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Ni–O bond lengths. There are five inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one N3+ atom.
DOI: 10.17188/1740407
title: Materials Data on In3Cl by Materials Project

description: (In)6Cl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and six indium molecules.
DOI: 10.17188/1740408
title: Materials Data on LiAlSiH2O5 by Materials Project

description: LiAlSiH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1740409
title: Materials Data on Li3CrO4 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: 10.17188/1740410
title: Materials Data on Fe2NiN2 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: 10.17188/1740411
title: Materials Data on Gd3Ge13Os4 by Materials Project

description: Gd3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Gd–Os bond lengths are 3.21 Å. There are eight shorter (3.18 Å) and four longer (3.25 Å) Gd–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ge atoms. All Os–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Gd, two equivalent Os, and two Ge atoms. There are one shorter (2.66 Å) and one longer (3.06 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1740412
title: Materials Data on ReW3 by Materials Project

description: W3Re crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to two equivalent W and two equivalent Re atoms. Both W–W bond lengths are 2.75 Å. Both W–Re bond lengths are 2.74 Å. In the second W site, W is bonded in a distorted body-centered cubic geometry to eight W atoms. All W–W bond lengths are 2.74 Å. Re is bonded in a 4-coordinate geometry to four equivalent W atoms.
DOI: 10.17188/1740413
title: Materials Data on LiVF6 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: 10.17188/1740414
title: Materials Data on LaMnNi4 by Materials Project

description: LaNi4Mn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Mn and fifteen Ni atoms. All La–Mn bond lengths are 2.93 Å. There are three shorter (2.93 Å) and twelve longer (3.23 Å) La–Ni bond lengths. Mn is bonded to three equivalent La and nine Ni atoms to form distorted MnLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Mn3Ni6 cuboctahedra, edges with six equivalent MnLa3Ni9 cuboctahedra, faces with two equivalent MnLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Mn3Ni6 cuboctahedra. There are six shorter (2.49 Å) and three longer (2.93 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, three equivalent Mn, and six equivalent Ni atoms to form NiLa3Mn3Ni6 cuboctahedra that share corners with nine equivalent MnLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Mn2Ni6 cuboctahedra, edges with six equivalent NiLa3Mn3Ni6 cuboctahedra, faces with three equivalent MnLa3Ni9 cuboctahedra, and faces with twenty NiLa3Mn3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Mn, and six Ni atoms to form distorted NiLa4Mn2Ni6 cuboctahedra that share corners with four equivalent MnLa3Ni9 cuboctahedra, corners with twenty NiLa3Mn3Ni6 cuboctahedra, edges with ten equivalent NiLa4Mn2Ni6 cuboctahedra, faces with six equivalent MnLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Mn3Ni6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Ni–Ni bond lengths.