cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687926
title: Materials Data on BaPtO3 by Materials Project

description: BaPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent PtO6 octahedra. All Ba–O bond lengths are 2.93 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1687927
title: Materials Data on Sc2H10S3O17 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: 10.17188/1687929
title: Materials Data on Tb2AgPd by Materials Project

description: Tb2PdAg is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ag atoms. All Tb–Pd bond lengths are 3.06 Å. All Tb–Ag bond lengths are 3.19 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1687930
title: Materials Data on TmZn5 by Materials Project

description: TmZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.01–3.28 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.59 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tm and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Tm and eight Zn atoms to form ZnTm4Zn8 cuboctahedra that share corners with fourteen ZnTm4Zn8 cuboctahedra, edges with four equivalent ZnTm3Zn9 cuboctahedra, and faces with fourteen ZnTm4Zn8 cuboctahedra. There are two shorter (2.47 Å) and four longer (2.75 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tm and ten Zn atoms. There are two shorter (2.65 Å) and four longer (2.73 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form distorted ZnTm3Zn9 cuboctahedra that share corners with thirteen ZnTm4Zn8 cuboctahedra, edges with six ZnTm3Zn9 cuboctahedra, and faces with eleven ZnTm4Zn8 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.95 Å) Zn–Zn bond lengths.
DOI: 10.17188/1687931
title: Materials Data on Cr3CoTe2(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1687932
title: Materials Data on Ba5Mn5O14 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: 10.17188/1687933
title: Materials Data on InAgTe2 by Materials Project

description: AgInTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.04 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form TeIn2Ag4 octahedra that share corners with six equivalent TeIn2Ag4 octahedra and edges with twelve TeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687934
title: Materials Data on TaFe by Materials Project

description: FeTa is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.12 Å. All Ta–Fe bond lengths are 2.66 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.76–3.11 Å. All Ta–Fe bond lengths are 2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Fe atoms. There are three shorter (2.84 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are three shorter (2.83 Å) and six longer (2.99 Å) Ta–Fe bond lengths. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Fe atoms. All Ta–Ta bond lengths are 2.91 Å. There are a spread of Ta–Fe bond distances ranging from 2.77–2.93 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. All Ta–Ta bond lengths are 2.81 Å. There are three shorter (2.79 Å) and three longer (2.83 Å) Ta–Fe bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six Fe atoms. There are three shorter (2.78 Å) and three longer (2.82 Å) Ta–Fe bond lengths. In the seventh Ta site, Ta is bonded to six equivalent Ta and six equivalent Fe atoms to form distorted TaTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa8Fe4 cuboctahedra, edges with six equivalent TaTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa8Fe4 cuboctahedra. All Ta–Fe bond lengths are 2.55 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to seven Ta and five Fe atoms to form FeTa7Fe5 cuboctahedra that share corners with fifteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, and faces with thirteen FeTa7Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the second Fe site, Fe is bonded to eight Ta and four equivalent Fe atoms to form distorted FeTa8Fe4 cuboctahedra that share corners with two equivalent TaTa6Fe6 cuboctahedra, corners with thirteen FeTa7Fe5 cuboctahedra, edges with five FeTa8Fe4 cuboctahedra, faces with three equivalent TaTa6Fe6 cuboctahedra, and faces with ten equivalent FeTa8Fe4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa7Fe5 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa7Fe5 cuboctahedra.
DOI: 10.17188/1687935
title: Materials Data on ZnBi2(PO5)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: 10.17188/1687936
title: Materials Data on UCoNiGe2 by Materials Project

description: UCoNiGe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Co, four equivalent Ni, and eight Ge atoms. All U–Co bond lengths are 3.15 Å. All U–Ni bond lengths are 3.14 Å. There are four shorter (3.10 Å) and four longer (3.18 Å) U–Ge bond lengths. Co is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.32 Å) and four longer (2.38 Å) Co–Ge bond lengths. Ni is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, one Co, and four equivalent Ni atoms.
DOI: 10.17188/1687937
title: Materials Data on Ti2CuRh by Materials Project

description: Ti2RhCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2RhCu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Rh and one Cu atom. The Ti–Rh bond length is 2.19 Å. The Ti–Cu bond length is 2.58 Å. Rh is bonded in a linear geometry to two equivalent Ti atoms. Cu is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1687939
title: Materials Data on K2InAgI6 by Materials Project

description: K2AgInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AgI6 octahedra, and faces with four equivalent InI6 octahedra. All K–I bond lengths are 4.21 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.00 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.96 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one In3+ atom.
DOI: 10.17188/1687940
title: Materials Data on CsAlCuF6 by Materials Project

description: CsCuAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.40 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are two shorter (1.95 Å) and four longer (2.09 Å) Cu–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is four shorter (1.81 Å) and two longer (1.87 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.
DOI: 10.17188/1687941
title: Materials Data on H9Au(ClO)4 by Materials Project

description: AuCl4(H2O)2H5O2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one molecular hydrogen;dihydrate molecule, two water molecules, and one AuCl4 cluster. In the AuCl4 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Au–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.
DOI: 10.17188/1687942
title: Materials Data on H6N4O9 by Materials Project

description: NH4HNO3H(NO3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two 204575-95-1 molecules, two ammonium molecules, and two nitric acid molecules.
DOI: 10.17188/1687943
title: Materials Data on Li2Mn3VO8 by Materials Project

description: Li2VMn3O8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.80–2.06 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted OLiMn2V trigonal pyramids that share corners with two equivalent OLiMn2V tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn3+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn3+ atoms.
DOI: 10.17188/1687944
title: Materials Data on Ta2CrN3 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: 10.17188/1687945
title: Materials Data on INO4 by Materials Project

description: NO4I crystallizes in the tetragonal I4_1/a space group. The structure is two-dimensional and consists of four NO4I sheets oriented in the (0, 0, 1) direction. N3+ is bonded to four equivalent O2- atoms to form NO4 tetrahedra that share corners with four equivalent IO4 trigonal pyramids. All N–O bond lengths are 1.39 Å. O2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one I5+ atom. The O–I bond length is 2.22 Å. I5+ is bonded to four equivalent O2- atoms to form distorted IO4 trigonal pyramids that share corners with four equivalent NO4 tetrahedra.
DOI: 10.17188/1687947
title: Materials Data on BaSrLuBiO6 by Materials Project

description: BaSrLuBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.05 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are three shorter (2.18 Å) and three longer (2.20 Å) Lu–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.
DOI: 10.17188/1687948
title: Materials Data on Sr2NbFeO6 by Materials Project

description: Sr2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.85 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.02 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Fe3+ atom.
DOI: 10.17188/1687949
title: Materials Data on UMn5Al7 by Materials Project

description: UMn5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to ten Mn and ten Al atoms. There are a spread of U–Mn bond distances ranging from 3.10–3.44 Å. There are a spread of U–Al bond distances ranging from 2.93–3.21 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent U, three Mn, and seven Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.34–2.62 Å. There are a spread of Mn–Al bond distances ranging from 2.50–2.67 Å. In the second Mn site, Mn is bonded in a distorted q6 geometry to two equivalent U, four equivalent Mn, and six Al atoms. There are a spread of Mn–Al bond distances ranging from 2.66–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, six Mn, and seven Al atoms. There are two shorter (2.88 Å) and four longer (3.08 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to one U, five Mn, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.72 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, five Mn, and five Al atoms.