cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732853
title: Materials Data on BaSrIn2 by Materials Project

description: BaSrIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrIn2 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent In atoms. Both Ba–In bond lengths are 3.35 Å. Sr is bonded in a linear geometry to two equivalent In atoms. Both Sr–In bond lengths are 3.34 Å. In is bonded in a linear geometry to one Ba and one Sr atom.
DOI: 10.17188/1732854
title: Materials Data on Mo2(CN2)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: 10.17188/1732855
title: Materials Data on LiCoSnO4 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: 10.17188/1732856
title: Materials Data on Y2Ni7 by Materials Project

description: Y2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.25 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiY5Ni7 cuboctahedra, edges with ten NiY5Ni7 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.48 Å. In the fourth Ni site, Ni is bonded to five Y and seven Ni atoms to form distorted NiY5Ni7 cuboctahedra that share corners with seventeen NiY6Ni6 cuboctahedra, edges with eight NiY4Ni8 cuboctahedra, and faces with fourteen NiY6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms.
DOI: 10.17188/1732857
title: Materials Data on Rb3TiF6 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: 10.17188/1732858
title: Materials Data on Ca4Mn3AlO11 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: 10.17188/1732859
title: Materials Data on P4Os by Materials Project

description: OsP4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os4+ is bonded to six P1- atoms to form OsP6 octahedra that share corners with four equivalent OsP6 octahedra and corners with fourteen PP2Os2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.39 Å) and two longer (2.43 Å) Os–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Os4+ and two equivalent P1- atoms to form PP2Os2 tetrahedra that share corners with two equivalent OsP6 octahedra and corners with fourteen PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Os4+ and three P1- atoms to form PP3Os tetrahedra that share corners with five equivalent OsP6 octahedra and corners with nine PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–80°. The P–P bond length is 2.35 Å.
DOI: 10.17188/1732860
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.62 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with five OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, an edgeedge with one OFe4 tetrahedra, and edges with four OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with nine OFe5 trigonal bipyramids, and edges with two OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with six OFe5 trigonal bipyramids, and an edgeedge with one OFe5 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.67+ atoms.
DOI: 10.17188/1732861
title: Materials Data on Al8V5 by Materials Project

description: Al8V5 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 4-coordinate geometry to three V and ten Al atoms. There are two shorter (2.76 Å) and one longer (2.83 Å) V–V bond lengths. There are a spread of V–Al bond distances ranging from 2.60–2.95 Å. In the second V site, V is bonded in a 12-coordinate geometry to three equivalent V and nine Al atoms. There are a spread of V–Al bond distances ranging from 2.62–2.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six V and six Al atoms. There are three shorter (2.81 Å) and three longer (2.90 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to six V and five Al atoms. All Al–Al bond lengths are 2.69 Å.
DOI: 10.17188/1732862
title: Materials Data on Ca2CrH3(IO5)2 by Materials Project

description: Ca2CrH3(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ca–H bond length is 2.72 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. Cr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.88 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one H1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cr3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1732863
title: Materials Data on CaNiBN by Materials Project

description: CaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are one shorter (2.46 Å) and four longer (2.50 Å) Ca–N bond lengths. Ni4+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.12 Å. B3- is bonded in a single-bond geometry to four equivalent Ni4+ and one N3- atom. The B–N bond length is 1.39 Å. N3- is bonded to five equivalent Ca2+ and one B3- atom to form distorted NCa5B octahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NCa5B octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1732864
title: Materials Data on Ba2RuN3 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: 10.17188/1732865
title: Materials Data on Cs2NaAlF6 by Materials Project

description: Cs2NaAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AlF6 octahedra. All Cs–F bond lengths are 3.11 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.51 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.86 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Na1+, and one Al3+ atom.
DOI: 10.17188/1732866
title: Materials Data on Ca3Mn2O12 by Materials Project

description: Ca3Mn2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Ca–O bond lengths are 2.46 Å. Mn is bonded in a distorted octahedral geometry to six equivalent O atoms. All Mn–O bond lengths are 1.88 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Mn atom.
DOI: 10.17188/1732867
title: Materials Data on LiNi3 by Materials Project

description: LiNi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Ni atoms to form a mixture of edge, corner, and face-sharing LiNi12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.49 Å) Li–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Li atoms to form a mixture of distorted edge and corner-sharing NiLi4 cuboctahedra. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1732869
title: Materials Data on Li3Y3(TeO6)2 by Materials Project

description: Li3Y3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.91 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.48 Å) Y–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Te6+ atom.
DOI: 10.17188/1732870
title: Materials Data on Ba2MnSi2ClO7 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: 10.17188/1732871
title: Materials Data on Pr by Materials Project

description: Pr is Copper structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pr atoms to form a mixture of edge, corner, and face-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.63–3.80 Å.
DOI: 10.17188/1732873
title: Materials Data on YFe3(BO3)4 by Materials Project

description: YFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Y–O bond lengths are 2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent YO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.
DOI: 10.17188/1732875
title: Materials Data on Y3Ru by Materials Project

description: Y3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Y–Ru bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Y–Ru bond distances ranging from 2.87–3.24 Å. Ru is bonded in a 6-coordinate geometry to eight Y atoms.
DOI: 10.17188/1732876
title: Materials Data on ZnCr(GeO3)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: 10.17188/1732877
title: Materials Data on PrNdAl4 by Materials Project

description: NdPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Nd–Pr bond lengths are 3.50 Å. All Nd–Al bond lengths are 3.35 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.35 Å. Al is bonded to three equivalent Nd, three equivalent Pr, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPr3Nd3Al6 cuboctahedra. There are three shorter (2.85 Å) and three longer (2.86 Å) Al–Al bond lengths.
DOI: 10.17188/1732878
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg2Sn sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Sn atoms to form a mixture of distorted face and corner-sharing MgSn3 cuboctahedra. All Mg–Sn bond lengths are 3.15 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1732879
title: Materials Data on TbNbRu2 by Materials Project

description: TbNbRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tb–Ru bond lengths are 2.85 Å. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.85 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Nb atoms.
DOI: 10.17188/1732880
title: Materials Data on LaInCu5 by Materials Project

description: LaCu5In crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.32 Å. Both La–In bond lengths are 3.40 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of La–Cu bond distances ranging from 3.09–3.40 Å. There are two shorter (3.40 Å) and four longer (3.41 Å) La–In bond lengths. In the third La site, La is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–In bond distances ranging from 3.36–3.44 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.59 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.58 Å. There are one shorter (2.86 Å) and one longer (2.89 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.88 Å. In the fourth Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.66 Å. Both Cu–In bond lengths are 2.88 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three La, four Cu, and three In atoms. There are one shorter (2.71 Å) and two longer (3.09 Å) Cu–In bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three La, seven Cu, and one In atom. The Cu–In bond length is 2.86 Å. In the eighth Cu site, Cu is bonded in a 10-coordinate geometry to three La, three Cu, and four In atoms. There are a spread of Cu–In bond distances ranging from 2.71–3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms.