cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682797
title: Materials Data on Gd2Hf2(MoO4)7 by Materials Project

description: Gd2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.50 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.76 Å) and two longer (1.83 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.17188/1682798
title: Materials Data on Er(Al5Ru)2 by Materials Project

description: Er(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Er–Ru bond lengths are 3.47 Å. There are a spread of Er–Al bond distances ranging from 3.14–3.35 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Er and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Er and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to one Er and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Er and two equivalent Ru atoms.
DOI: 10.17188/1682799
title: Materials Data on TmZrF7 by Materials Project

description: TmZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.15–2.33 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.05 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Tm3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Tm3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Tm3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tm3+ and one Zr4+ atom.
DOI: 10.17188/1682800
title: Materials Data on NaCu2H3(SO5)2 by Materials Project

description: NaCu2H3(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.68 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.39 Å) Cu–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra.
DOI: 10.17188/1682802
title: Materials Data on BaCo2As6(H2O7)2 by Materials Project

description: BaCo2As6(H2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCo2As6(H2O7)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. Co2+ is bonded to six O2- atoms to form distorted edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.44 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.91 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.88 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent As3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent As3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and two As3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one As3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one As3+ atom.
DOI: 10.17188/1682804
title: Materials Data on RbP by Materials Project

description: PRb is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent P1- atoms to form a mixture of corner and edge-sharing RbP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–P bond lengths are 3.52 Å. P1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing PRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1682805
title: Materials Data on O2 by Materials Project

description: O2 is gamma plutonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four trioxidane molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length.
DOI: 10.17188/1682807
title: Materials Data on Y10Cd3Ru by Materials Project

description: Y10RuCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Cd atoms. All Y–Cd bond lengths are 3.12 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to one Ru and three equivalent Cd atoms. The Y–Ru bond length is 2.79 Å. There are one shorter (3.45 Å) and two longer (3.57 Å) Y–Cd bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to one Ru and two equivalent Cd atoms. The Y–Ru bond length is 3.47 Å. Both Y–Cd bond lengths are 3.17 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded in a 12-coordinate geometry to ten Y and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.31 Å.
DOI: 10.17188/1682808
title: Materials Data on Fe4OF7 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: 10.17188/1682809
title: Materials Data on Fe(SeO3)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: 10.17188/1682810
title: Materials Data on Ta4C3 by Materials Project

description: Ta4C3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ta4C3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six C4- atoms to form a mixture of distorted corner and edge-sharing TaC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.26 Å) and three longer (2.27 Å) Ta–C bond lengths. In the second Ta3+ site, Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.15 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.20 Å. In the fourth Ta3+ site, Ta3+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Ta–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the third C4- site, C4- is bonded to six Ta3+ atoms to form a mixture of corner, edge, and face-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 1–47°.
DOI: 10.17188/1682811
title: Materials Data on YFe(WO4)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: 10.17188/1682813
title: Materials Data on LuNpRu2 by Materials Project

description: NpLuRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Np–Ru bond lengths are 2.89 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.89 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Np and four equivalent Lu atoms.
DOI: 10.17188/1682814
title: Materials Data on BC7 by Materials Project

description: BC7 is beta beryllia-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are seven inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to one B3+ and three equivalent C+0.43- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.55 Å. In the second C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) C–C bond length. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. In the sixth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.50 Å. In the seventh C+0.43- site, C+0.43- is bonded to three equivalent B3+ and one C+0.43- atom to form distorted corner-sharing CB3C tetrahedra.
DOI: 10.17188/1682815
title: Materials Data on Sr2PdN2 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: 10.17188/1682816
title: Materials Data on CaMn2O4 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: 10.17188/1682818
title: Materials Data on Cd(BrO2)2 by Materials Project

description: Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Br atoms. There are one shorter (1.82 Å) and one longer (2.47 Å) O–Br bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.77 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.85 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Br atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the third Br site, Br is bonded in a single-bond geometry to one O atom. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to four O atoms.
DOI: 10.17188/1682819
title: Materials Data on GdFe2SiC by Materials Project

description: GdFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.91 Å) and two longer (2.95 Å) Gd–Si bond lengths. All Gd–C bond lengths are 2.58 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.35 Å) and two longer (2.37 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Gd3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Gd3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CGd4Fe2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1682821
title: Materials Data on Cu2H3NO6 by Materials Project

description: Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2(OH)3NO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.84 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.53 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.08 Å. Both N–O bond lengths are 1.24 Å. There are three inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1682822
title: Materials Data on LiP3W2O13 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: 10.17188/1682824
title: Materials Data on Er5(In2Pd)2 by Materials Project

description: Er5(PdIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.19 Å) and four longer (3.32 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Pd and six In atoms. There are two shorter (2.94 Å) and two longer (2.96 Å) Er–Pd bond lengths. There are a spread of Er–In bond distances ranging from 3.31–3.43 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to two equivalent Pd and six In atoms. Both Er–Pd bond lengths are 2.84 Å. There are a spread of Er–In bond distances ranging from 3.21–3.40 Å. Pd is bonded in a 9-coordinate geometry to six Er and three In atoms. There are a spread of Pd–In bond distances ranging from 2.95–3.30 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Er, one Pd, and one In atom. The In–In bond length is 3.31 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Er, two equivalent Pd, and one In atom.
DOI: 10.17188/1682825
title: Materials Data on La2(Al3Rh)3 by Materials Project

description: La2Rh3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of La–Rh bond distances ranging from 3.49–3.53 Å. There are a spread of La–Al bond distances ranging from 3.11–3.21 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent La and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent La and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent La and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent La and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Rh atoms.