cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700835
title: Materials Data on Ba2SnSe4 by Materials Project

description: Ba2SnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.86 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four equivalent BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, an edgeedge with one BaSe7 pentagonal bipyramid, and edges with three equivalent SnSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.24–3.70 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid and edges with three equivalent BaSe7 pentagonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.55–2.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom.
DOI: 10.17188/1700836
title: Materials Data on CN6O by Materials Project

description: CN6O is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CN6O clusters. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.41 Å. The C–O bond length is 1.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1700837
title: Materials Data on Mn5Fe(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: 10.17188/1700838
title: Materials Data on Ca2HgBi by Materials Project

description: Ca2HgBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2HgBi ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Hg and one Bi atom. The Ca–Hg bond length is 3.27 Å. The Ca–Bi bond length is 2.84 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. Bi is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1700840
title: Materials Data on TbGaAg by Materials Project

description: TbAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Tb–Ag bond distances ranging from 3.12–3.33 Å. There are a spread of Tb–Ga bond distances ranging from 3.17–3.29 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Tb, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.80 Å. There are two shorter (2.64 Å) and one longer (2.94 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Tb, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1700841
title: Materials Data on KCe(WO4)2 by Materials Project

description: KCe(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.04 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ce3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Ce3+, and one W6+ atom.
DOI: 10.17188/1700842
title: Materials Data on BeH8(NF2)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: 10.17188/1700843
title: Materials Data on Li2CuNiO4 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: 10.17188/1700844
title: Materials Data on Al2PbSe4 by Materials Project

description: Al2PbSe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.44 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.44 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.42–2.45 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Al–Se bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.42 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Al3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two Al3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Al3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Al3+ and two equivalent Pb2+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Al3+ and two equivalent Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Al3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1700845
title: Materials Data on MnV2Fe3(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: 10.17188/1700846
title: Materials Data on LaFeAsO 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: 10.17188/1700847
title: Materials Data on K2MgGeO4 by Materials Project

description: K2MgGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.90 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.88 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.91 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four GeO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Mg–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MgO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MgO4 tetrahedra. All Ge–O bond lengths are 1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Mg2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Mg2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one Ge4+ atom.
DOI: 10.17188/1700848
title: Materials Data on LaRe3O16 by Materials Project

description: LaRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LaRe3O16 sheet oriented in the (1, 0, 0) direction. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–3.00 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one La and one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a distorted linear geometry to one La and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one La atom. In the thirteenth O site, O is bonded in a single-bond geometry to one La atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Re atom.
DOI: 10.17188/1700849
title: Materials Data on Li8Mn5Fe3(BO3)8 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: 10.17188/1700850
title: Materials Data on EuGdTi2O7 by Materials Project

description: GdEuTi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four equivalent EuO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.55 Å. Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.23–2.57 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. All Ti–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Eu3+ atoms to form corner-sharing OEu2Gd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Eu3+, and two Ti4+ atoms.
DOI: 10.17188/1700852
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.75 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form distorted corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.83 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.76 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.85 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1700853
title: Materials Data on MnFe4O5 by Materials Project

description: MnFe4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.30 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent FeO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and five equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMnFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to one Mn2+ and five equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMnFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Mn2+ and five equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMnFe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Fe bond distances ranging from 2.11–2.28 Å.
DOI: 10.17188/1700854
title: Materials Data on Co2Ni3Sb(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: 10.17188/1700855
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.86 Å) and three longer (2.87 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1700856
title: Materials Data on Tm(Al5Re)2 by Materials Project

description: Tm(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Tm–Re bond lengths. There are a spread of Tm–Al bond distances ranging from 3.05–3.50 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.13 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.05 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Tm, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Tm, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.96 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Tm, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Re, and four Al atoms.