cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278947
title: Materials Data on Ti3Al2NiO (SG:227) 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: 10.17188/1278948
title: Materials Data on KSrVO4 (SG:19) 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: 10.17188/1278949
title: Materials Data on Ba2Ti(GeO4)2 by Materials Project

description: Ba2TiGe2O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70 Å) and four longer (1.99 Å) Ti–O bond length. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OBa3Ge tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1278950
title: Materials Data on KICl2 by Materials Project

description: KICl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.63 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.36 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) I–Cl bond lengths. In the second I site, I is bonded in a linear geometry to two Cl atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) I–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. In the second Cl site, Cl is bonded to three K and one I atom to form a mixture of distorted edge and corner-sharing ClK3I tetrahedra. In the third Cl site, Cl is bonded to three K and one I atom to form a mixture of edge and corner-sharing ClK3I trigonal pyramids. In the fourth Cl site, Cl is bonded to three K and one I atom to form a mixture of edge and corner-sharing ClK3I tetrahedra.
DOI: 10.17188/1278951
title: Materials Data on V2P2O9 by Materials Project

description: (VO)2P2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–O bond distances ranging from 1.68–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1278952
title: Materials Data on SrCrP2O7 (SG:14) 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: 10.17188/1278953
title: Materials Data on BN by Materials Project

description: BN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
DOI: 10.17188/1278954
title: Materials Data on Fe2C9O7F4 by Materials Project

description: (Fe(CO)3)2CO(CF2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, four formaldehyde molecules, and eight Fe(CO)3 clusters. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In four of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) Fe–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1278957
title: Materials Data on CoSb2S2(OF3)4 (SG: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: 10.17188/1278958
title: Materials Data on FeNiN by Materials Project

description: FeNiN crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Fe–N bond lengths are 1.98 Å. Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.87 Å. N3- is bonded to four equivalent Fe2+ and two equivalent Ni1+ atoms to form a mixture of edge and corner-sharing NFe4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278959
title: Materials Data on Sr2ErRuO6 by Materials Project

description: Sr2RuErO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.91 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are four shorter (2.21 Å) and two longer (2.22 Å) Er–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Er3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Er3+, and one Ru5+ atom.
DOI: 10.17188/1278960
title: Materials Data on SrLi2CrN3 by Materials Project

description: Li2SrCrN3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with three equivalent CrN4 tetrahedra, and an edgeedge with one CrN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.66 Å. Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.90 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two Li1+, two equivalent Sr2+, and two equivalent Cr5+ atoms to form a mixture of distorted corner and edge-sharing NSr2Li2Cr2 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second N3- site, N3- is bonded in a 7-coordinate geometry to four Li1+, two equivalent Sr2+, and one Cr5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Sr2+, and one Cr5+ atom.
DOI: 10.17188/1278961
title: Materials Data on Li2EuGeS4 by Materials Project

description: Li2EuGeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.46 Å. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.08 Å) and four longer (3.17 Å) Eu–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.25 Å. S2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Eu2+, and one Ge4+ atom.
DOI: 10.17188/1278962
title: Materials Data on BC2N by Materials Project

description: BC2N crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C and two equivalent N3- atoms to form BC2N2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra and corners with eight equivalent CC2N2 tetrahedra. Both B–C bond lengths are 1.59 Å. Both B–N bond lengths are 1.58 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent B3+ and two equivalent C atoms to form distorted CB2C2 tetrahedra that share corners with four equivalent CB2C2 tetrahedra and corners with eight equivalent NB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the second C site, C is bonded to two equivalent C and two equivalent N3- atoms to form distorted CC2N2 tetrahedra that share corners with four equivalent CC2N2 tetrahedra and corners with eight equivalent BC2N2 tetrahedra. Both C–N bond lengths are 1.58 Å. N3- is bonded to two equivalent B3+ and two equivalent C atoms to form NB2C2 tetrahedra that share corners with four equivalent NB2C2 tetrahedra and corners with eight equivalent CB2C2 tetrahedra.
DOI: 10.17188/1278963
title: Materials Data on RuC3SeO3 by Materials Project

description: RuSe(CO)3 crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules and two RuSe clusters. In each RuSe cluster, Ru4+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Ru–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ru4+ atoms.
DOI: 10.17188/1278964
title: Materials Data on Ce2SbS5Br by Materials Project

description: Ce2SbS5Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.10 Å. There are one shorter (3.31 Å) and two longer (3.34 Å) Ce–Br bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.97–3.00 Å. The Ce–Br bond length is 3.10 Å. Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one S2- atom to form distorted SCe3S tetrahedra that share corners with four equivalent SCe3S tetrahedra, a cornercorner with one SCe3Sb2 trigonal bipyramid, corners with five equivalent SCe3Sb trigonal pyramids, edges with two equivalent SCe3Sb2 trigonal bipyramids, and a faceface with one SCe3S tetrahedra. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Sb5+ atoms to form distorted SCe3Sb2 trigonal bipyramids that share corners with two equivalent SCe3S tetrahedra, corners with four equivalent SCe3Sb2 trigonal bipyramids, corners with three equivalent SCe3Sb trigonal pyramids, edges with four equivalent SCe3S tetrahedra, and edges with two equivalent SCe3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.16 Å. In the fourth S2- site, S2- is bonded to three Ce3+ and one Sb5+ atom to form distorted SCe3Sb trigonal pyramids that share corners with ten equivalent SCe3S tetrahedra, corners with three equivalent SCe3Sb2 trigonal bipyramids, corners with two equivalent SCe3Sb trigonal pyramids, and edges with two equivalent SCe3Sb2 trigonal bipyramids. Br1- is bonded in a 5-coordinate geometry to four Ce3+ and one S2- atom.
DOI: 10.17188/1278966
title: Materials Data on K6Cd4Sn3Se13 by Materials Project

description: K6Cd4Sn3Se13 crystallizes in the trigonal R3m 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 four Se2- atoms. There are two shorter (3.38 Å) and two longer (3.59 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.29 Å) and two longer (3.63 Å) K–Se bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.71 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three CdSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.71 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four CdSe4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.58 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Cd2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cd2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded to two equivalent K1+, one Cd2+, and one Sn4+ atom to form distorted SeK2CdSn trigonal pyramids that share a cornercorner with one SeCd4 tetrahedra and corners with two equivalent SeK2CdSn trigonal pyramids.
DOI: 10.17188/1278968
title: Materials Data on CaCu(GeO3)2 by Materials Project

description: CaCuGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu2+, and one Ge4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two equivalent Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCaCu2Ge tetrahedra.
DOI: 10.17188/1278969
title: Materials Data on Ba2CoSe2(ClO3)2 (SG:58) 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: 10.17188/1278970
title: Materials Data on HfMo2Se8(Cl7O)2 (SG:14) 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: 10.17188/1278971
title: Materials Data on K2Mg2(SO4)3 by Materials Project

description: K2Mg2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.21 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.25 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one S6+ atom.
DOI: 10.17188/1278972
title: Materials Data on Pr by Materials Project

description: Pr is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Pr atoms. All Pr–Pr bond lengths are 3.62 Å.
DOI: 10.17188/1278973
title: Materials Data on RbHgSbSe3 by Materials Project

description: RbHgSbSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.99 Å. Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.84 Å) Hg–Se bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Hg2+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Hg2+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Hg2+, and one Sb3+ atom.
DOI: 10.17188/1278974
title: Materials Data on GdAl2Ni by Materials Project

description: GdNiAl2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 1-coordinate geometry to three equivalent Ni and ten Al atoms. There are one shorter (2.81 Å) and two longer (3.07 Å) Gd–Ni bond lengths. There are a spread of Gd–Al bond distances ranging from 3.08–3.31 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to three equivalent Ni and ten Al atoms. There are one shorter (2.82 Å) and two longer (3.06 Å) Gd–Ni bond lengths. There are a spread of Gd–Al bond distances ranging from 3.08–3.32 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Gd and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.48–2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Gd and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.52 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to five Gd and three Ni atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to five Gd and three Ni atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to five Gd and three Ni atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to five Gd and three Ni atoms.