cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700887
title: Materials Data on Eu(ErSe2)2 by Materials Project

description: EuEr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–Se bond distances ranging from 2.79–2.87 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–Se bond distances ranging from 2.81–2.88 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.18–3.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form distorted edge-sharing SeEu2Er3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1700888
title: Materials Data on Rb3NdN6 by Materials Project

description: Rb3NdN6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are two shorter (3.04 Å) and four longer (3.15 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.55 Å. Nd3+ is bonded in an octahedral geometry to six N1- atoms. All Nd–N bond lengths are 2.38 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 4-coordinate geometry to three Rb1+ and one Nd3+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Nd3+ atom.
DOI: 10.17188/1700889
title: Materials Data on KUN3O11 by Materials Project

description: KUN3O11 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.30 Å. U6+ is bonded in a distorted linear geometry to three O2- atoms. There are two shorter (1.80 Å) and one longer (2.48 Å) U–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom.
DOI: 10.17188/1700890
title: Materials Data on KRb2Na by Materials Project

description: Rb2KNa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2KNa ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one K and one Na atom. The Rb–K bond length is 4.66 Å. The Rb–Na bond length is 3.94 Å. K is bonded in a linear geometry to two equivalent Rb atoms. Na is bonded in a linear geometry to two equivalent Rb atoms.
DOI: 10.17188/1700891
title: Materials Data on Li3Fe3(OF)4 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: 10.17188/1700892
title: Materials Data on SiAg6HgSe6 by Materials Project

description: Ag6HgSiSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six equivalent AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.82 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.67 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra, corners with four AgSe4 tetrahedra, and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.70–2.80 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.64 Å. Hg2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) Hg–Se bond lengths. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six AgSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Si4+ atom to form corner-sharing SeSiAg3 tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one Si4+ atom to form corner-sharing SeSiAg3 tetrahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one Hg2+ atom. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Si4+ atom to form distorted corner-sharing SeSiAg3 tetrahedra. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one Hg2+ atom.
DOI: 10.17188/1700893
title: Materials Data on LiCr(PO3)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: 10.17188/1700894
title: Materials Data on Li4Ti3V4Cr2O18 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: 10.17188/1700895
title: Materials Data on Nb4NiP by Materials Project

description: Nb4NiP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent P atoms. Both Nb–Ni bond lengths are 2.64 Å. Both Nb–P bond lengths are 2.61 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å. P is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent P atoms. Both P–P bond lengths are 2.50 Å.
DOI: 10.17188/1700896
title: Materials Data on CrH20N2O6F5 by Materials Project

description: CrN2H20O6F5 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.01 Å. N3- is bonded to four H1+ atoms to form NH4 tetrahedra that share a cornercorner with one FH4 tetrahedra. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.50 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent H1+ atoms. In the second F1- site, F1- is bonded to four H1+ atoms to form distorted FH4 tetrahedra that share a cornercorner with one NH4 tetrahedra.
DOI: 10.17188/1700898
title: Materials Data on Li7Mn2(CoO4)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: 10.17188/1700899
title: Materials Data on Sm2Ga12Pd by Materials Project

description: Sm2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.17–3.37 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.56 Å) and four longer (2.57 Å) Pd–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Sm, two equivalent Pd, and two equivalent Ga atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to one Sm and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.05 Å.
DOI: 10.17188/1700900
title: Materials Data on BaRe3 by Materials Project

description: BaRe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to fourteen Re atoms. There are eight shorter (2.89 Å) and six longer (3.33 Å) Ba–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent Ba and four equivalent Re atoms to form a mixture of distorted edge, corner, and face-sharing ReBa4Re4 tetrahedra. All Re–Re bond lengths are 2.89 Å. In the second Re site, Re is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Re atoms.
DOI: 10.17188/1700901
title: Materials Data on ReMoN3 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: 10.17188/1700902
title: Materials Data on SrCaMg2 by Materials Project

description: SrCaMg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrCaMg2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.79 Å. Ca is bonded in a linear geometry to two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a linear geometry to one Sr and one Ca atom.
DOI: 10.17188/1700903
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.33 Å. There are two shorter (3.12 Å) and one longer (3.22 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and five equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.14–3.19 Å. Sn is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1700904
title: Materials Data on V2O3F 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: 10.17188/1700905
title: Materials Data on Sc3Ni11Ge4 by Materials Project

description: Sc3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Ni and four equivalent Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.83–2.91 Å. All Sc–Ge bond lengths are 3.08 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.75 Å. There are one shorter (2.41 Å) and two longer (2.53 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.63 Å. All Ni–Ge bond lengths are 2.37 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Ge atoms. Both Ni–Ni bond lengths are 2.48 Å. Both Ni–Ge bond lengths are 2.31 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of distorted face and corner-sharing GeSc4Ni8 cuboctahedra.
DOI: 10.17188/1700906
title: Materials Data on Rb3TlBr6 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: 10.17188/1700909
title: Materials Data on NbAlVC by Materials Project

description: NbVAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.87 Å. All Nb–C bond lengths are 2.17 Å. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 2.05 Å. Al is bonded to three equivalent Nb, three equivalent V, and six equivalent Al atoms to form distorted AlNb3Al6V3 cuboctahedra that share corners with six equivalent AlNb3Al6V3 cuboctahedra, corners with six CNb6 octahedra, edges with six equivalent AlNb3Al6V3 cuboctahedra, edges with six CNb6 octahedra, and faces with six equivalent AlNb3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 3.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlNb3Al6V3 cuboctahedra, edges with six equivalent AlNb3Al6V3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlNb3Al6V3 cuboctahedra, edges with six equivalent AlNb3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.
DOI: 10.17188/1700910
title: Materials Data on CsNbS2O9 by Materials Project

description: CsNbS2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.66 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.42 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom.
DOI: 10.17188/1700911
title: Materials Data on KLu3F10 by Materials Project

description: KLu3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.17 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.15–2.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Lu3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing FKLu3 tetrahedra. In the fifth F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FKLu3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1700912
title: Materials Data on NdAl2Pt3 by Materials Project

description: NdPt3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to twelve equivalent Pt and six equivalent Al atoms. All Nd–Pt bond lengths are 3.45 Å. All Nd–Al bond lengths are 3.24 Å. Pt is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Al atoms. All Pt–Al bond lengths are 2.57 Å. Al is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Pt atoms.
DOI: 10.17188/1700913
title: Materials Data on Ba2EuRuO6 by Materials Project

description: Ba2EuRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent EuO6 octahedra, and faces with four equivalent RuO6 octahedra. All Ba–O bond lengths are 3.01 Å. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–O bond lengths are 2.29 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent EuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Eu3+, and one Ru5+ atom.
DOI: 10.17188/1700914
title: Materials Data on V2Zn3(Si2O7)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: 10.17188/1700915
title: Materials Data on Y2Cu3Si by Materials Project

description: Y2Cu3Si is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to ten Cu and two equivalent Si atoms to form a mixture of edge and face-sharing YCu10Si2 cuboctahedra. There are a spread of Y–Cu bond distances ranging from 3.01–3.10 Å. Both Y–Si bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Cu and four equivalent Si atoms to form a mixture of edge and face-sharing YCu8Si4 cuboctahedra. There are a spread of Y–Cu bond distances ranging from 3.00–3.09 Å. All Y–Si bond lengths are 3.04 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three Cu atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y, one Cu, and two equivalent Si atoms. Both Cu–Si bond lengths are 2.38 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Si atom. The Cu–Si bond length is 2.42 Å. Si is bonded in a 9-coordinate geometry to six Y and three Cu atoms.