cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695447
title: Materials Data on Sr2FeCu(PbO3)2 by Materials Project

description: Sr2FeCu(PbO3)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.00 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.98 Å) and two longer (2.21 Å) Fe–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu1+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1695448
title: Materials Data on YBi2NO7 by Materials Project

description: YBi2NO7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one YBi2NO7 sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.93 Å. N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.20 Å) and two longer (1.73 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+, one N5+, and one O2- atom. The O–O bond length is 1.47 Å.
DOI: 10.17188/1695449
title: Materials Data on U2S by Materials Project

description: SU2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SU2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent U sites. In the first U site, U is bonded in a distorted single-bond geometry to one U and two S atoms. The U–U bond length is 2.44 Å. Both U–S bond lengths are 2.72 Å. In the second U site, U is bonded in a distorted single-bond geometry to one U and two S atoms. The U–U bond length is 2.44 Å. Both U–S bond lengths are 2.72 Å. In the third U site, U is bonded in a distorted single-bond geometry to two S atoms. Both U–S bond lengths are 2.72 Å. In the fourth U site, U is bonded in a 1-coordinate geometry to two U and two S atoms. Both U–S bond lengths are 2.72 Å. There are two inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four U atoms. In the second S site, S is bonded in a square co-planar geometry to four U atoms.
DOI: 10.17188/1695450
title: Materials Data on CaH12(W3Cl)2 by Materials Project

description: Ca(WH2)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of one Ca ribbon oriented in the (0, 0, 1) direction; two Cl2 ribbons oriented in the (0, 0, 1) direction; and one WH2 ribbon oriented in the (0, 0, 1) direction. In the Ca ribbon, Ca2+ is bonded in a distorted linear geometry to two equivalent Ca2+ atoms. Both Ca–Ca bond lengths are 2.57 Å. In each Cl2 ribbon, Cl1- is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.57 Å. In the WH2 ribbon, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a linear geometry to two equivalent H1- atoms. Both W–H bond lengths are 2.07 Å. In the second W2+ site, W2+ is bonded to six H1- atoms to form distorted edge-sharing WH6 octahedra. There is four shorter (1.91 Å) and two longer (1.94 Å) W–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one W2+ and one H1- atom. The H–H bond length is 0.82 Å. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to three W2+ atoms.
DOI: 10.17188/1695451
title: Materials Data on NiSnO3 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: 10.17188/1695452
title: Materials Data on Cs2CrH8Cl5O4 by Materials Project

description: Cs2CrH8O4Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.79 Å. Cr3+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Cr–O bond lengths. Both Cr–Cl bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.04 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.05 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1695453
title: Materials Data on TiAlTc2 by Materials Project

description: TiTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTc2Al ribbons oriented in the (1, 0, 0) direction. Ti3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.18 Å. Tc3- is bonded in a linear geometry to one Ti3+ and one Al3+ atom. The Tc–Al bond length is 2.51 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1695454
title: Materials Data on K3NaH4 by Materials Project

description: NaK3H4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one K3H4 framework. In the K3H4 framework, K1+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded in a distorted square co-planar geometry to four equivalent K1+ atoms.
DOI: 10.17188/1695456
title: Materials Data on Na3B2PO5F4 by Materials Project

description: Na3B2PO5F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. There are a spread of Na–F bond distances ranging from 2.36–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. There are a spread of Na–F bond distances ranging from 2.51–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. There are a spread of Na–F bond distances ranging from 2.32–2.77 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO2F2 tetrahedra and a cornercorner with one PO4 tetrahedra. There is one shorter (1.42 Å) and one longer (1.47 Å) B–O bond length. There is one shorter (1.44 Å) and one longer (1.48 Å) B–F bond length. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO2F2 tetrahedra and a cornercorner with one PO4 tetrahedra. There is one shorter (1.44 Å) and one longer (1.48 Å) B–O bond length. There is one shorter (1.43 Å) and one longer (1.46 Å) B–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BO2F2 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Na1+ and one B3+ atom.
DOI: 10.17188/1695457
title: Materials Data on Sr2CoOsO6 by Materials Project

description: Sr2CoOsO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. All Os–O bond lengths are 1.94 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.03 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Os6+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSr4CoOs octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Os6+, and one Co2+ atom.
DOI: 10.17188/1695458
title: Materials Data on DyMnO3 by Materials Project

description: DyMnO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Dy–O bond distances ranging from 2.23–2.33 Å. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1695459
title: Materials Data on Fe5P6WO24 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: 10.17188/1695460
title: Materials Data on Na4Al3Ge3NO15 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: 10.17188/1695462
title: Materials Data on La4Br3ClO4 by Materials Project

description: La4O4Br3Cl is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- and five Br1- atoms. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. There are four shorter (3.33 Å) and one longer (3.54 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.40 Å. All La–Br bond lengths are 3.31 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2-, three Br1-, and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.42 Å. There are two shorter (3.31 Å) and one longer (3.50 Å) La–Br bond lengths. Both La–Cl bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1695463
title: Materials Data on Mg5Sb by Materials Project

description: Mg5Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent SbMg10 cuboctahedra, edges with ten MgMg8Sb4 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. All Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with twenty-two MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with six equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg and two equivalent Sb atoms to form distorted MgMg8Sb2 cuboctahedra that share corners with six equivalent SbMg10 cuboctahedra, corners with sixteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with nine MgMg8Sb4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg8Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg8Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.20 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg8Sb4 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.
DOI: 10.17188/1695464
title: Materials Data on V(ClO2)3 by Materials Project

description: (V(O3Cl)2)2Cl2 is Tungsten Carbide structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two V(O3Cl)2 clusters. In each V(O3Cl)2 cluster, V is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There is two shorter (1.82 Å) and two longer (1.83 Å) V–O bond length. Both V–Cl bond lengths are 2.42 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 2.35 Å. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one V atom. Cl is bonded in a distorted L-shaped geometry to one V and one O atom.
DOI: 10.17188/1695465
title: Materials Data on BiPb2F7 by Materials Project

description: Pb2BiF7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.08 Å. Bi3+ is bonded to twelve F1- atoms to form distorted BiF12 cuboctahedra that share corners with four equivalent BiF12 cuboctahedra, corners with sixteen equivalent FBi2Pb2F2 tetrahedra, edges with eight equivalent FBi2Pb2F2 tetrahedra, and faces with four equivalent BiF12 cuboctahedra. There are eight shorter (2.56 Å) and four longer (2.87 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Pb2+, two equivalent Bi3+, and two equivalent F1- atoms to form FBi2Pb2F2 tetrahedra that share corners with four equivalent BiF12 cuboctahedra, corners with twelve FPb4 tetrahedra, edges with two equivalent BiF12 cuboctahedra, edges with seven FPb4 tetrahedra, and faces with five equivalent FBi2Pb2F2 tetrahedra. Both F–F bond lengths are 2.56 Å. In the third F1- site, F1- is bonded in a 12-coordinate geometry to two equivalent Pb2+, four equivalent Bi3+, and eight equivalent F1- atoms.
DOI: 10.17188/1695466
title: Materials Data on UAl7Fe3Cu2 by Materials Project

description: UCu2Fe3Al7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to six Fe, four equivalent Cu, and ten Al atoms. There are a spread of U–Fe bond distances ranging from 3.14–3.37 Å. There are two shorter (3.31 Å) and two longer (3.39 Å) U–Cu bond lengths. There are a spread of U–Al bond distances ranging from 2.93–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, two equivalent Fe, two equivalent Cu, and six Al atoms to form distorted edge-sharing FeU2Al6Fe2Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Cu bond lengths are 2.60 Å. There are a spread of Fe–Al bond distances ranging from 2.56–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.47–2.67 Å. Cu is bonded in a 12-coordinate geometry to two equivalent U, one Fe, two equivalent Cu, and seven Al atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.52–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one U, two equivalent Fe, two equivalent Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to one U, four Fe, two equivalent Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one U, three Fe, two equivalent Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one U, three Fe, two equivalent Cu, and one Al atom. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, two equivalent Cu, and one Al atom. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and two equivalent Cu atoms. In the seventh Al site, Al is bonded in a 5-coordinate geometry to two equivalent U, three Fe, two equivalent Cu, and two equivalent Al atoms.