cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687045
title: Materials Data on InGaAs2 by Materials Project

description: InGaAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent InAs4 tetrahedra and corners with eight equivalent GaAs4 tetrahedra. All In–As bond lengths are 2.65 Å. Ga3+ is bonded to four equivalent As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Ga–As bond lengths are 2.52 Å. As3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing AsIn2Ga2 tetrahedra.
DOI: 10.17188/1687046
title: Materials Data on AcSe3 by Materials Project

description: AcSe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac3+ is bonded to twelve Se1- atoms to form AcSe12 cuboctahedra that share corners with four equivalent AcSe12 cuboctahedra, edges with eight equivalent AcSe12 cuboctahedra, edges with sixteen equivalent SeAc4Se8 cuboctahedra, faces with four equivalent AcSe12 cuboctahedra, and faces with eight equivalent SeAc4Se8 cuboctahedra. There are four shorter (3.08 Å) and eight longer (3.48 Å) Ac–Se bond lengths. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded to four equivalent Ac3+ and eight Se1- atoms to form distorted SeAc4Se8 cuboctahedra that share corners with twelve equivalent SeAc4Se8 cuboctahedra, edges with eight equivalent AcSe12 cuboctahedra, edges with eight equivalent SeAc4Se8 cuboctahedra, faces with four equivalent AcSe12 cuboctahedra, and faces with ten equivalent SeAc4Se8 cuboctahedra. There are four shorter (3.08 Å) and four longer (3.48 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a square co-planar geometry to four equivalent Ac3+ and eight equivalent Se1- atoms.
DOI: 10.17188/1687047
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1687048
title: Materials Data on PaGaPt2 by Materials Project

description: PaPt2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Pa–Pt bond lengths are 2.93 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Ga atoms. All Pt–Ga bond lengths are 2.93 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1687050
title: Materials Data on Fe3Ni2 by Materials Project

description: Fe3Ni2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe8Ni4 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to four equivalent Fe and eight Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe8Ni4 cuboctahedra, edges with eight FeFe8Ni4 cuboctahedra, edges with sixteen NiFe8Ni4 cuboctahedra, faces with eight NiFe8Ni4 cuboctahedra, and faces with ten FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent Fe and eight equivalent Ni atoms to form FeFe4Ni8 cuboctahedra that share corners with twelve FeFe4Ni8 cuboctahedra, edges with eight equivalent FeFe4Ni8 cuboctahedra, edges with sixteen equivalent NiFe8Ni4 cuboctahedra, faces with eight equivalent NiFe8Ni4 cuboctahedra, and faces with ten FeFe4Ni8 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight equivalent NiFe8Ni4 cuboctahedra, edges with eight equivalent NiFe8Ni4 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with two equivalent NiFe8Ni4 cuboctahedra, and faces with sixteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with four equivalent FeFe12 cuboctahedra, corners with eight NiFe8Ni4 cuboctahedra, edges with four equivalent NiFe8Ni4 cuboctahedra, edges with twenty FeFe8Ni4 cuboctahedra, faces with nine FeFe8Ni4 cuboctahedra, and faces with nine NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Ni atoms to form NiFe8Ni4 cuboctahedra that share corners with twelve NiFe8Ni4 cuboctahedra, edges with eight NiFe8Ni4 cuboctahedra, edges with sixteen FeFe4Ni8 cuboctahedra, faces with eight FeFe4Ni8 cuboctahedra, and faces with ten NiFe8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1687052
title: Materials Data on K2LaN5O17 by Materials Project

description: K2LaN5O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.27 Å. La is bonded in a distorted q6 geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.66–2.76 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one La, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one La, and one N atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one La, and one N atom. In the ninth O site, O is bonded in a water-like geometry to one K and one La atom.
DOI: 10.17188/1687053
title: Materials Data on Er2Al17 by Materials Project

description: Er2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Er–Al bond distances ranging from 3.25–3.59 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Er–Al bond distances ranging from 3.11–3.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.00 Å. In the second Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.76 Å. In the third Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra.
DOI: 10.5281/zenodo.4486156
title: Dataset - research methodology annotation (Information Science)

description: Datasets used for developing text mining methods for extracting research methods reported in Information Science journal articles.
DOI: 10.17188/1687054
title: Materials Data on TbMnO3 by Materials Project

description: TbMnO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tb–O bond distances ranging from 2.26–2.30 Å. Mn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Tb4+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1687055
title: Materials Data on BaMo(PO4)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: 10.5281/zenodo.4486155
title: Dataset - research methodology annotation (Information Science)

description: Datasets used for developing text mining methods for extracting research methods reported in Information Science journal articles.
DOI: 10.17188/1687056
title: Materials Data on Cr4AgBiO14 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: 10.17188/1687057
title: Materials Data on Mn2AlTc by Materials Project

description: TcMn2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcMn2Al ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Mn atoms. Both Tc–Mn bond lengths are 2.36 Å. Mn is bonded in a linear geometry to one Tc and one Al atom. The Mn–Al bond length is 2.53 Å. Al is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1687058
title: Materials Data on K2NaGaBr6 by Materials Project

description: K2NaGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All K–Br bond lengths are 3.87 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.90 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1687059
title: Materials Data on Nb3N2Cl7O5 by Materials Project

description: Nb3O5Cl7N2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules and two Nb3O5Cl7 sheets oriented in the (1, 0, 0) direction. In each Nb3O5Cl7 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.36–2.80 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.88 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1687061
title: Materials Data on Li(BH)6 by Materials Project

description: Li(BH)4(BH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and four Li(BH)4 clusters. In each Li(BH)4 cluster, Li is bonded in a 5-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.94–2.26 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 120 degrees geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the fourth H site, H is bonded in a water-like geometry to one Li and one B atom.
DOI: 10.17188/1687062
title: Materials Data on Zr2Ti(PbO3)3 by Materials Project

description: Zr2Ti(PbO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.41 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms.
DOI: 10.17188/1687063
title: Materials Data on SmZnNi by Materials Project

description: SmNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.87 Å) and one longer (2.95 Å) Sm–Ni bond lengths. There are two shorter (3.14 Å) and four longer (3.19 Å) Sm–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.55 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.79 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Sm, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.93 Å.
DOI: 10.17188/1687064
title: Materials Data on TmCoSi by Materials Project

description: TmCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.89–3.12 Å. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.36–2.54 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Tm3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1687066
title: Materials Data on Ho3Mn3Ga2Ge by Materials Project

description: Ho3Mn3GeGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Ge atoms. There are a spread of Ho–Mn bond distances ranging from 3.19–3.30 Å. All Ho–Ga bond lengths are 2.94 Å. Both Ho–Ge bond lengths are 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Ho, two equivalent Mn, three Ga, and one Ge atom. Both Mn–Mn bond lengths are 2.79 Å. There are two shorter (2.61 Å) and one longer (2.77 Å) Mn–Ga bond lengths. The Mn–Ge bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Mn atoms. In the second Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Ho and six equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Mn atoms.
DOI: 10.17638/datacat.liverpool.ac.uk/1230
title: Who let the dogs out? Exploring the spatial ecology of free-roaming domestic dogs in western Kenya
DOI: 10.17188/1687067
title: Materials Data on LuMnSi2 by Materials Project

description: LuMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Lu–Si bond distances ranging from 3.07–3.13 Å. Mn is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.27–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Lu, one Mn, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Mn atoms.
DOI: 10.17188/1687068
title: Materials Data on Li3V2H4(OF5)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: 10.17188/1687069
title: Materials Data on Li2Cr3WO8 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: 10.17188/1687070
title: Materials Data on Li7Fe4NiO12 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: 10.17188/1687071
title: Materials Data on ZrAlCu by Materials Project

description: CuZrAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.16 Å) and two longer (3.20 Å) Zr–Zr bond lengths. There are two shorter (3.01 Å) and four longer (3.07 Å) Zr–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.04 Å) Zr–Al bond lengths. Cu is bonded to six equivalent Zr, two equivalent Cu, and four equivalent Al atoms to form CuZr6Al4Cu2 cuboctahedra that share corners with eight equivalent AlZr6Al2Cu4 cuboctahedra, corners with ten equivalent CuZr6Al4Cu2 cuboctahedra, edges with six equivalent CuZr6Al4Cu2 cuboctahedra, faces with six equivalent CuZr6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlZr6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Zr, four equivalent Cu, and two equivalent Al atoms to form distorted AlZr6Al2Cu4 cuboctahedra that share corners with eight equivalent CuZr6Al4Cu2 cuboctahedra, corners with ten equivalent AlZr6Al2Cu4 cuboctahedra, edges with six equivalent AlZr6Al2Cu4 cuboctahedra, faces with six equivalent AlZr6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuZr6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.