cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720837
title: Materials Data on DyAl3 by Materials Project

description: Al3Dy crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with six equivalent AlDy4Al8 cuboctahedra, and faces with eight DyAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Dy–Al bond lengths. In the second Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with six equivalent AlDy4Al8 cuboctahedra, corners with nine DyAl12 cuboctahedra, and faces with seven DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 3.02–3.06 Å. In the third Dy site, Dy is bonded to twelve Al atoms to form DyAl12 cuboctahedra that share corners with twelve DyAl12 cuboctahedra, edges with six equivalent AlDy4Al8 cuboctahedra, faces with three equivalent AlDy4Al8 cuboctahedra, and faces with six DyAl12 cuboctahedra. There are a spread of Dy–Al bond distances ranging from 2.97–3.06 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Dy and eight Al atoms to form distorted AlDy4Al8 cuboctahedra that share corners with four equivalent DyAl12 cuboctahedra, corners with six equivalent AlDy4Al8 cuboctahedra, edges with four equivalent AlDy4Al8 cuboctahedra, edges with six DyAl12 cuboctahedra, faces with four DyAl12 cuboctahedra, and faces with four equivalent AlDy4Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four Dy and six Al atoms. Both Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1720838
title: Materials Data on Mn10CrN9 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: 10.17188/1720839
title: Materials Data on BaReH9 by Materials Project

description: BaReH9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.82–3.05 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.70 Å) Re–H bond length. There are two inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom.
DOI: 10.17188/1720840
title: Materials Data on K4Bi by Materials Project

description: K4Bi is Silicon tetrafluoride-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight K4Bi clusters. K is bonded in a single-bond geometry to one Bi atom. The K–Bi bond length is 3.31 Å. Bi is bonded in a tetrahedral geometry to four equivalent K atoms.
DOI: 10.17188/1720842
title: Materials Data on KIn(PSe3)2 by Materials Project

description: KIn(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.88 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1720843
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1720845
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.97 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.90–2.98 Å. In the eighth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.88–3.13 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to eleven Mg2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.54 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si4- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom.
DOI: 10.17188/1720846
title: Materials Data on K4RuC6(N3O)2 by Materials Project

description: Ru(K2C3N3O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four rutenio molecules and one K2C3N3O framework. In the K2C3N3O framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.88–3.28 Å. The K–O bond length is 2.83 Å. In the second K1+ site, K1+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing KN5O pentagonal pyramids. There are a spread of K–N bond distances ranging from 2.85–3.09 Å. The K–O bond length is 2.86 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.67+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.67+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+2.67+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to four K1+ and one C+2.67+ atom. O2- is bonded in a bent 150 degrees geometry to two K1+ atoms.
DOI: 10.17188/1720848
title: Materials Data on Ca4ZnCo(Si2O7)2 by Materials Project

description: Ca4CoZn(Si2O7)2 crystallizes in the tetragonal P-4 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 2.40–2.74 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Co–O bond lengths are 1.95 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Zn–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom.
DOI: 10.17188/1720849
title: Materials Data on UVNO6 by Materials Project

description: (UVO6)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one UVO6 sheet oriented in the (1, 0, 0) direction. In the UVO6 sheet, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.45 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.62–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1720850
title: Materials Data on DyErCd2 by Materials Project

description: ErDyCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Er–Cd bond lengths are 3.24 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.24 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1720852
title: Materials Data on Na2IO6 by Materials Project

description: Na2O6I is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent IO6 octahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one IO6 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There are a spread of Na–O bond distances ranging from 2.40–2.53 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share corners with eight equivalent NaO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°.
DOI: 10.17188/1720853
title: Materials Data on Tb2Ge6Pt by Materials Project

description: Tb2PtGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.03–3.16 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Tb–Pt bond lengths are 3.17 Å. There are a spread of Tb–Ge bond distances ranging from 3.13–3.43 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.52 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pt, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.91 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. All Ge–Ge bond lengths are 2.91 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Pt, and five Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Pt, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms.
DOI: 10.17188/1720854
title: Materials Data on MnOF 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: 10.17188/1720855
title: Materials Data on Zr2FeB2Ru5 by Materials Project

description: Zr2FeRu5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Zr–Ru bond distances ranging from 2.79–2.96 Å. There are one shorter (2.65 Å) and two longer (2.85 Å) Zr–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.22 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent B atoms. All Ru–B bond lengths are 2.25 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 9-coordinate geometry to three equivalent Zr and six Ru atoms.
DOI: 10.17188/1720856
title: Materials Data on ErBe13 by Materials Project

description: Be13Er crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Er atoms to form distorted BeEr2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeEr2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.21–2.31 Å. Both Be–Er bond lengths are 2.98 Å. Er is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1720857
title: Materials Data on Rb2AsH5O6 by Materials Project

description: Rb2AsH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Rb2AsH5O6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.89 Å) and one longer (2.94 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.81–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 3.01–3.04 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.79 Å) As–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms.
DOI: 10.17188/1720859
title: Materials Data on LaBrO2 by Materials Project

description: LaO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) La–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent La and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to three equivalent La and one O atom to form a mixture of corner and edge-sharing OLa3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent La atoms.
DOI: 10.17188/1720860
title: Materials Data on YMgAlGe2 by Materials Project

description: YAlMgGe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six equivalent YGe6 octahedra, corners with six equivalent MgGe4 tetrahedra, edges with three equivalent YGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–56°. There are three shorter (2.61 Å) and one longer (2.74 Å) Mg–Ge bond lengths. Y is bonded to six Ge atoms to form YGe6 octahedra that share corners with six equivalent MgGe4 tetrahedra, corners with six equivalent AlGe4 tetrahedra, edges with six equivalent YGe6 octahedra, edges with three equivalent MgGe4 tetrahedra, and edges with three equivalent AlGe4 tetrahedra. There are three shorter (2.98 Å) and three longer (3.01 Å) Y–Ge bond lengths. Al is bonded to four Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent YGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent YGe6 octahedra, and edges with three equivalent MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are three shorter (2.64 Å) and one longer (2.65 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Mg, three equivalent Y, and one Al atom to form distorted GeY3Mg3Al pentagonal bipyramids that share corners with three equivalent GeY3MgAl3 pentagonal bipyramids and edges with twelve GeY3Mg3Al pentagonal bipyramids. In the second Ge site, Ge is bonded to one Mg, three equivalent Y, and three equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeY3MgAl3 pentagonal bipyramids.
DOI: 10.17188/1720861
title: Materials Data on YbAl7Cu5 by Materials Project

description: YbCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Yb–Cu bond distances ranging from 3.16–3.34 Å. There are a spread of Yb–Al bond distances ranging from 2.97–3.21 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.50–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Yb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Yb, six Cu, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Yb, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.73 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, five Cu, and five Al atoms.