cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191892
title: Materials Data on Al3Au8 by Materials Project

description: Au8Al3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to four Al atoms. There are one shorter (2.63 Å) and three longer (2.85 Å) Au–Al bond lengths. In the second Au site, Au is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing AuAl4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.82 Å) Au–Al bond lengths. In the third Au site, Au is bonded to four Al atoms to form a mixture of distorted corner and edge-sharing AuAl4 tetrahedra. There are a spread of Au–Al bond distances ranging from 2.65–2.85 Å. In the fourth Au site, Au is bonded in a 3-coordinate geometry to three Al atoms. There are a spread of Au–Al bond distances ranging from 2.70–2.84 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Au atoms. In the second Al site, Al is bonded in a distorted q6 geometry to ten Au atoms. In the third Al site, Al is bonded in a distorted q6 geometry to ten Au atoms.
DOI: 10.17188/1191893
title: Materials Data on TiAlAu by Materials Project

description: TiAlAu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti, six equivalent Au, and six equivalent Al atoms. Both Ti–Ti bond lengths are 2.88 Å. All Ti–Au bond lengths are 2.95 Å. All Ti–Al bond lengths are 2.95 Å. Au is bonded in a 11-coordinate geometry to six equivalent Ti and five equivalent Al atoms. There are three shorter (2.58 Å) and two longer (2.88 Å) Au–Al bond lengths. Al is bonded to six equivalent Ti and five equivalent Au atoms to form a mixture of distorted corner and face-sharing AlTi6Au5 trigonal bipyramids.
DOI: 10.17188/1191894
title: Materials Data on TiAlAu2 by Materials Project

description: TiAlAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ti–Au bond lengths are 2.80 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Au–Al bond lengths are 2.80 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1191895
title: Materials Data on BaAl9Fe2 by Materials Project

description: BaFe2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Al atoms to form face-sharing BaAl12 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.31 Å) and six longer (2.55 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and eight equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Fe, and eight Al atoms. There are two shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths.
DOI: 10.17188/1191896
title: Materials Data on Ce2Al2Co15 by Materials Project

description: Ce2Al2Co15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 3-coordinate geometry to fifteen Co and one Al atom. There are a spread of Ce–Co bond distances ranging from 2.88–3.17 Å. The Ce–Al bond length is 3.06 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CoCe2Al2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.59 Å. Both Co–Al bond lengths are 2.72 Å. In the second Co site, Co is bonded to three equivalent Ce, eight Co, and one Al atom to form a mixture of distorted corner, edge, and face-sharing CoCe3AlCo8 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Co–Co bond lengths. The Co–Al bond length is 2.59 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co and two equivalent Al atoms. Both Co–Al bond lengths are 2.52 Å. Al is bonded in a 6-coordinate geometry to one Ce, twelve Co, and one Al atom. The Al–Al bond length is 2.60 Å.
DOI: 10.17188/1191897
title: Materials Data on Ce(Al2Fe)4 by Materials Project

description: CeFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Ce–Fe bond lengths are 3.34 Å. There are four shorter (3.00 Å) and eight longer (3.17 Å) Ce–Al bond lengths. Fe is bonded to two equivalent Ce, two equivalent Fe, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing FeCe2Al8Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.54 Å) and four longer (2.65 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ce, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1191898
title: Materials Data on Ce(MnAl2)4 by Materials Project

description: CeMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Ce–Mn bond lengths are 3.38 Å. There are four shorter (3.01 Å) and eight longer (3.27 Å) Ce–Al bond lengths. Mn is bonded to two equivalent Ce, two equivalent Mn, and eight Al atoms to form distorted MnCe2Mn2Al8 cuboctahedra that share corners with eight equivalent AlCe2Mn4Al6 cuboctahedra, corners with ten equivalent MnCe2Mn2Al8 cuboctahedra, edges with four equivalent MnCe2Mn2Al8 cuboctahedra, edges with four equivalent AlCe2Mn4Al6 cuboctahedra, faces with six equivalent MnCe2Mn2Al8 cuboctahedra, and faces with eight equivalent AlCe2Mn4Al6 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. There are four shorter (2.57 Å) and four longer (2.68 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ce, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.83 Å. In the second Al site, Al is bonded to two equivalent Ce, four equivalent Mn, and six Al atoms to form distorted AlCe2Mn4Al6 cuboctahedra that share corners with eight equivalent MnCe2Mn2Al8 cuboctahedra, corners with ten equivalent AlCe2Mn4Al6 cuboctahedra, edges with three equivalent AlCe2Mn4Al6 cuboctahedra, edges with four equivalent MnCe2Mn2Al8 cuboctahedra, faces with seven equivalent AlCe2Mn4Al6 cuboctahedra, and faces with eight equivalent MnCe2Mn2Al8 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1191899
title: Materials Data on Al9Co2 by Materials Project

description: Al9Co2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.53 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the third Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Co atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Co atoms.
DOI: 10.17188/1191900
title: Materials Data on Fe3Pt by Materials Project

description: Fe3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Pt atoms to form distorted FeFe8Pt4 cuboctahedra that share corners with twelve equivalent FeFe8Pt4 cuboctahedra, edges with eight equivalent PtFe12 cuboctahedra, edges with sixteen equivalent FeFe8Pt4 cuboctahedra, faces with four equivalent PtFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Pt4 cuboctahedra. All Fe–Fe bond lengths are 2.65 Å. All Fe–Pt bond lengths are 2.65 Å. Pt is bonded to twelve equivalent Fe atoms to form PtFe12 cuboctahedra that share corners with twelve equivalent PtFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Pt4 cuboctahedra, faces with six equivalent PtFe12 cuboctahedra, and faces with twelve equivalent FeFe8Pt4 cuboctahedra.
DOI: 10.17188/1191901
title: Materials Data on Lu2Al3Co by Materials Project

description: Lu2CoAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, three equivalent Co, and nine equivalent Al atoms. There are three shorter (3.28 Å) and one longer (3.30 Å) Lu–Lu bond lengths. All Lu–Co bond lengths are 3.18 Å. There are three shorter (3.05 Å) and six longer (3.18 Å) Lu–Al bond lengths. Co is bonded to six equivalent Lu and six equivalent Al atoms to form CoLu6Al6 cuboctahedra that share corners with twelve equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent CoLu6Al6 cuboctahedra, faces with two equivalent CoLu6Al6 cuboctahedra, and faces with eighteen equivalent AlLu6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Lu, two equivalent Co, and four equivalent Al atoms to form distorted AlLu6Al4Co2 cuboctahedra that share corners with four equivalent CoLu6Al6 cuboctahedra, corners with fourteen equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent AlLu6Al4Co2 cuboctahedra, faces with six equivalent CoLu6Al6 cuboctahedra, and faces with twelve equivalent AlLu6Al4Co2 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.79 Å) Al–Al bond lengths.
DOI: 10.17188/1191902
title: Materials Data on SrAl9Co2 by Materials Project

description: SrCo2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Al atoms to form face-sharing SrAl12 cuboctahedra. All Sr–Al bond lengths are 3.53 Å. Co is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.28 Å) and six longer (2.55 Å) Co–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Co and eight equivalent Al atoms. All Al–Al bond lengths are 2.82 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Co, and eight Al atoms. There are two shorter (2.83 Å) and two longer (2.93 Å) Al–Al bond lengths.
DOI: 10.17188/1191903
title: Materials Data on YAl2Co by Materials Project

description: YCoAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to three equivalent Co and ten equivalent Al atoms. There are one shorter (2.78 Å) and two longer (3.03 Å) Y–Co bond lengths. There are a spread of Y–Al bond distances ranging from 3.12–3.30 Å. Co is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Al atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Co–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Y and three equivalent Co atoms.
DOI: 10.17188/1191904
title: Materials Data on AlCrCu2 by Materials Project

description: Cu2CrAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cr–Cu bond lengths are 2.57 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Al atoms. All Cu–Al bond lengths are 2.57 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1191905
title: Materials Data on AlCrFe2 by Materials Project

description: Fe2CrAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Cr–Fe bond lengths are 2.45 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Al atoms. All Fe–Al bond lengths are 2.45 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1191906
title: Materials Data on Al(CuRe)2 by Materials Project

description: Al(ReCu)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re is bonded in a 11-coordinate geometry to five equivalent Re, six equivalent Cu, and four equivalent Al atoms. There are one shorter (2.74 Å) and four longer (3.13 Å) Re–Re bond lengths. There are two shorter (2.58 Å) and four longer (2.64 Å) Re–Cu bond lengths. All Re–Al bond lengths are 2.95 Å. Cu is bonded in a 2-coordinate geometry to six equivalent Re and two equivalent Al atoms. Both Cu–Al bond lengths are 2.30 Å. Al is bonded in a square co-planar geometry to eight equivalent Re and four equivalent Cu atoms.
DOI: 10.17188/1191907
title: Materials Data on ScAlCu2 by Materials Project

description: AlCu2Sc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Sc–Cu bond lengths are 2.68 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Al atoms. All Cu–Al bond lengths are 2.68 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1191908
title: Materials Data on Sm(Al2Cu)4 by Materials Project

description: Sm(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Sm–Cu bond lengths are 3.38 Å. There are four shorter (3.08 Å) and eight longer (3.23 Å) Sm–Al bond lengths. Cu is bonded to two equivalent Sm, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing CuSm2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. There are four shorter (2.57 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sm, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1191909
title: Materials Data on Si by Materials Project

description: Si is Lonsdaleite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths.
DOI: 10.17188/1191910
title: Materials Data on HfAlPd2 by Materials Project

description: Pd2HfAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.78 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Pd–Al bond lengths are 2.78 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1191911
title: Materials Data on Ho2Al by Materials Project

description: AlHo2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Ho–Al bond distances ranging from 3.06–3.41 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Ho–Al bond distances ranging from 3.14–3.54 Å. Al is bonded in a 10-coordinate geometry to ten Ho atoms.
DOI: 10.17188/1191912
title: Materials Data on HoAl2Ni by Materials Project

description: HoNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.81 Å) and two longer (3.03 Å) Ho–Ni bond lengths. There are a spread of Ho–Al bond distances ranging from 3.06–3.28 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Ho and three equivalent Ni atoms.
DOI: 10.17188/1191913
title: Materials Data on HoAl4Ni by Materials Project

description: HoNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ho–Ni bond lengths are 3.13 Å. There are a spread of Ho–Al bond distances ranging from 2.98–3.38 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Ho and six Al atoms. There are four shorter (2.86 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Ho, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three equivalent Ni, and one Al atom.
DOI: 10.17188/1191956
title: Materials Data on La3Al11 by Materials Project

description: Al11La3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Al atoms to form distorted LaAl16 cuboctahedra that share corners with four equivalent AlLa4Al8 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with six AlLa4Al8 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.31–3.65 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.25–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and eight Al atoms to form distorted AlLa4Al8 cuboctahedra that share corners with four equivalent LaAl16 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with six AlLa4Al8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.11 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four La and eight Al atoms to form distorted AlLa4Al8 cuboctahedra that share corners with four equivalent AlLa4Al8 cuboctahedra, an edgeedge with one AlLa4Al8 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with five AlLa4Al8 cuboctahedra. There are two shorter (2.67 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are three shorter (2.67 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four La and six Al atoms.
DOI: 10.17188/1191958
title: Materials Data on Li3Al2 by Materials Project

description: Al2Li3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Al atoms. There are three shorter (2.73 Å) and one longer (2.90 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a distorted linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.81 Å. Al is bonded in a 8-coordinate geometry to five Li atoms.
DOI: 10.17188/1191959
title: Materials Data on LuAl by Materials Project

description: LuAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Lu–Al bond distances ranging from 2.99–3.50 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Lu–Al bond distances ranging from 3.00–3.35 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Lu and four Al atoms to form a mixture of distorted edge, face, and corner-sharing AlLu8Al4 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Lu and two equivalent Al atoms.
DOI: 10.17188/1191960
title: Materials Data on Lu3Al2 by Materials Project

description: Lu3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Lu–Al bond lengths are 3.23 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.03 Å) and four longer (3.06 Å) Lu–Al bond lengths. In the third Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.00 Å) and four longer (3.14 Å) Lu–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Lu and two equivalent Al atoms. There are one shorter (2.73 Å) and one longer (2.94 Å) Al–Al bond lengths.
DOI: 10.17188/1191961
title: Materials Data on LuAl4Ni by Materials Project

description: LuNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Lu–Ni bond lengths are 3.04 Å. There are a spread of Lu–Al bond distances ranging from 2.96–3.41 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Lu and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Lu and six Al atoms. There are four shorter (2.84 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Lu, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Lu, three equivalent Ni, and one Al atom.
DOI: 10.17188/1191962
title: Materials Data on Th2Al by Materials Project

description: Th2Al is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Al atoms. All Th–Al bond lengths are 3.23 Å. Al is bonded in a distorted q6 geometry to eight equivalent Th and two equivalent Al atoms. Both Al–Al bond lengths are 2.86 Å.