cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680290
title: Materials Data on Na16Al12Si12I3ClO48 by Materials Project

description: Na16Al12Si12O48I3Cl crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to three O and one I atom to form distorted NaIO3 tetrahedra that share corners with three NaIO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. All Na–O bond lengths are 2.37 Å. The Na–I bond length is 3.08 Å. In the second Na site, Na is bonded to three O and one I atom to form distorted NaIO3 tetrahedra that share corners with three NaIO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. All Na–O bond lengths are 2.37 Å. The Na–I bond length is 3.08 Å. In the third Na site, Na is bonded to three equivalent O and one Cl atom to form distorted NaClO3 tetrahedra that share corners with three equivalent NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. All Na–O bond lengths are 2.40 Å. The Na–Cl bond length is 3.00 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four NaIO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four NaIO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four NaIO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. The O–Al bond length is 1.76 Å. The O–Si bond length is 1.64 Å. I is bonded in a tetrahedral geometry to four Na atoms. Cl is bonded in a tetrahedral geometry to four equivalent Na atoms.
DOI: 10.17188/1680291
title: Materials Data on Ca(BO4)3 by Materials Project

description: Ca(BO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ca(BO4)3 clusters. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.99 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.29–1.55 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom.
DOI: 10.17188/1680292
title: Materials Data on Mn3Nb2Co3O16 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: 10.17188/1680293
title: Materials Data on Ho2Fe17N3 by Materials Project

description: Ho2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ho–Fe bond lengths. All Ho–N bond lengths are 2.53 Å. In the second Ho site, Ho is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent N atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ho–Fe bond lengths. All Ho–N bond lengths are 2.53 Å. In the third Ho site, Ho is bonded in a trigonal planar geometry to three equivalent N atoms. All Ho–N bond lengths are 2.45 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent NHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent NHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1680294
title: Materials Data on Li7Mn7(P4O17)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: 10.17188/1680295
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (1, 0, 0) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.61 Å) and two longer (2.71 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three S2- atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Pb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pb2+ atoms to form distorted edge-sharing SPb4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Pb2+ atoms.
DOI: 10.17188/1680296
title: Materials Data on Al6W5N16 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: 10.17188/1680297
title: Materials Data on CeCdPt by Materials Project

description: CePtCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pt and six equivalent Cd atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ce–Pt bond lengths. There are two shorter (3.32 Å) and four longer (3.41 Å) Ce–Cd bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cd atoms. All Pt–Cd bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Pt–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pt atoms.
DOI: 10.17188/1680298
title: Materials Data on Ce4P5SO28 by Materials Project

description: Ce4P5SO28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.64 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.71 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ce and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a water-like geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eighth O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1680300
title: Materials Data on TbCuTe2 by Materials Project

description: TbCuTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra, edges with six equivalent TbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.05 Å) and three longer (3.15 Å) Tb–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent TbTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and edges with three equivalent TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are three shorter (2.61 Å) and one longer (2.64 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded to three equivalent Tb3+ and three equivalent Cu1+ atoms to form distorted edge-sharing TeTb3Cu3 octahedra.
DOI: 10.17188/1680301
title: Materials Data on NbMoN3 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: 10.17188/1680302
title: Materials Data on Li2CuSnO4 by Materials Project

description: Li2CuSnO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.31 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.09 Å) and two longer (2.52 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent SnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.28 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SnO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cu2+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six equivalent OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The O–Li bond length is 2.52 Å. The O–Sn bond length is 2.08 Å. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with six OLi3Cu2Sn octahedra and edges with twelve OLi3CuSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.10 Å) and one longer (2.52 Å) O–Li bond lengths. Both O–Cu bond lengths are 2.10 Å. The O–Sn bond length is 2.08 Å.
DOI: 10.17188/1680304
title: Materials Data on MgZn2Pt by Materials Project

description: MgPtZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPtZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.69 Å. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.42 Å. Zn is bonded in a linear geometry to one Mg and one Pt atom.
DOI: 10.17188/1680305
title: Materials Data on Rb2Pt(CN)4 by Materials Project

description: Rb2Pt(CN)4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are four shorter (3.36 Å) and four longer (3.49 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.13–3.38 Å. Pt2+ is bonded in a square co-planar geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C2+ atom.
DOI: 10.17188/1680306
title: Materials Data on SrZnO5 by Materials Project

description: SrZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.29–3.01 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.78–2.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Zn, and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Zn, and one O atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Sr, one Zn, and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom.
DOI: 10.17188/1680307
title: Materials Data on Cs2KYbCl6 by Materials Project

description: Cs2KYbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 4.04 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Yb3+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.68 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Yb3+ atom.
DOI: 10.17188/1680308
title: Materials Data on Li2V3O3F5 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: 10.17188/1680309
title: Materials Data on PrI3O10 by Materials Project

description: PrO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.61 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Pr and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.
DOI: 10.17188/1680310
title: Materials Data on Li2Mn2(Si2O5)3 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: 10.17188/1680311
title: Materials Data on TiAlCu2 by Materials Project

description: AlCu2Ti is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Ti–Cu bond lengths are 2.70 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Cu–Al bond lengths are 2.56 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.