cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727188
title: Materials Data on Pr3Mn2Sb3O14 by Materials Project

description: Pr3Mn2Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.21 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.06 Å) and six longer (2.66 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OPr2MnSb tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Mn2+ atom to form OPr3Mn tetrahedra that share corners with ten OPr3Mn tetrahedra and edges with three equivalent OPr2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, one Mn2+, and two equivalent Sb5+ atoms.
DOI: 10.17188/1727189
title: Materials Data on LiFe3OF5 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: 10.17188/1727190
title: Materials Data on LiV4O5F7 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: 10.17188/1727191
title: Materials Data on Li4Mn5NiO12 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: 10.17188/1727192
title: Materials Data on Ba8Mn3N8 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: 10.17188/1727194
title: Materials Data on LiTiCoO4 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: 10.17188/1727195
title: Materials Data on Na2InAgBr6 by Materials Project

description: (Na)2AgInBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgInBr6 framework. In the AgInBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.80 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to one Ag1+ and one In3+ atom.
DOI: 10.17188/1727196
title: Materials Data on HoWClO4 by Materials Project

description: HoWO4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.68 Å. There are one shorter (2.72 Å) and one longer (2.76 Å) Ho–Cl bond lengths. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and one W6+ atom. Cl1- is bonded in a distorted water-like geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1727198
title: Materials Data on LaPrMg2 by Materials Project

description: Mg2PrLa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms. All Mg–Pr bond lengths are 3.41 Å. All Mg–La bond lengths are 3.41 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1727199
title: Materials Data on MgFe(SiO3)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: 10.17188/1727200
title: Materials Data on CaYTl2 by Materials Project

description: CaYTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYTl2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.14 Å. Y is bonded in a linear geometry to two equivalent Tl atoms. Both Y–Tl bond lengths are 3.00 Å. Tl is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.17188/1727202
title: Materials Data on ZrPd4 by Materials Project

description: ZrPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Pd atoms to form distorted ZrPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent ZrPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Zr and three equivalent Pd atoms to form a mixture of distorted corner and edge-sharing PdZr3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent ZrPd6 cuboctahedra, corners with fifteen PdZr3Pd3 cuboctahedra, edges with three equivalent ZrPd6 cuboctahedra, edges with twenty-one PdZr3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths.
DOI: 10.17188/1727203
title: Materials Data on Fe5(OF4)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: 10.17188/1727204
title: Materials Data on U3(Al3Co)4 by Materials Project

description: U3(CoAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to two equivalent U, four equivalent Co, and eleven Al atoms. Both U–U bond lengths are 3.25 Å. All U–Co bond lengths are 3.23 Å. There are a spread of U–Al bond distances ranging from 2.92–3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.33 Å) and six longer (2.48 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent U and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.47–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.85 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent U, three Co, and two equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent U, three equivalent Co, and three equivalent Al atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent U and two equivalent Co atoms.
DOI: 10.17188/1727205
title: Materials Data on LiVFe(P2O7)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: 10.17188/1727206
title: Materials Data on CeHo3 by Materials Project

description: Ho3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Ce atoms to form HoCe4Ho8 cuboctahedra that share corners with twelve equivalent HoCe4Ho8 cuboctahedra, edges with eight equivalent CeHo12 cuboctahedra, edges with sixteen equivalent HoCe4Ho8 cuboctahedra, faces with four equivalent CeHo12 cuboctahedra, and faces with fourteen equivalent HoCe4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å. All Ho–Ce bond lengths are 3.55 Å. Ce is bonded to twelve equivalent Ho atoms to form CeHo12 cuboctahedra that share corners with twelve equivalent CeHo12 cuboctahedra, edges with twenty-four equivalent HoCe4Ho8 cuboctahedra, faces with six equivalent CeHo12 cuboctahedra, and faces with twelve equivalent HoCe4Ho8 cuboctahedra.
DOI: 10.17188/1727207
title: Materials Data on Hf2(Co7B2)3 by Materials Project

description: Co21Hf2B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Hf–Co bond lengths are 2.48 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded to one Hf and three equivalent B atoms to form a mixture of edge and corner-sharing CoHfB3 tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1727208
title: Materials Data on MnZn(GaSe2)4 by Materials Project

description: MnZn(GaSe2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms.
DOI: 10.17188/1727209
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1727211
title: Materials Data on ZrTaOs2 by Materials Project

description: ZrTaOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTaOs2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Os atoms. Both Zr–Os bond lengths are 2.42 Å. Ta is bonded in a linear geometry to two equivalent Os atoms. Both Ta–Os bond lengths are 2.31 Å. Os is bonded in a linear geometry to one Zr and one Ta atom.
DOI: 10.17188/1727212
title: Materials Data on Tb2Co14B by Materials Project

description: Tb2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Tb–Co bond distances ranging from 2.92–3.19 Å. Both Tb–B bond lengths are 3.10 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Tb–Co bond distances ranging from 2.93–3.28 Å. The Tb–B bond length is 2.80 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Tb and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoTb2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.57 Å. In the second Co site, Co is bonded to four Tb and eight Co atoms to form a mixture of face and corner-sharing CoTb4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tb, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Tb and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Tb, seven Co, and one B atom. The Co–Co bond length is 2.53 Å. The Co–B bond length is 2.03 Å. In the sixth Co site, Co is bonded to three Tb and nine Co atoms to form distorted CoTb3Co9 cuboctahedra that share corners with fourteen CoTb2Co10 cuboctahedra, edges with three CoTb3Co9 cuboctahedra, and faces with twelve CoTb2Co10 cuboctahedra. The Co–Co bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to three Tb and six Co atoms.
DOI: 10.17188/1727213
title: Materials Data on SrCrO3 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: 10.17188/1727214
title: Materials Data on CrIr by Materials Project

description: IrCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr is bonded to six equivalent Ir atoms to form a mixture of distorted edge, face, and corner-sharing CrIr6 cuboctahedra. All Cr–Ir bond lengths are 2.62 Å. Ir is bonded to six equivalent Cr atoms to form a mixture of distorted edge, face, and corner-sharing IrCr6 cuboctahedra.
DOI: 10.17188/1727215
title: Materials Data on YbAlB4 by Materials Project

description: YbAlB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.63–2.74 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.26–2.37 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.
DOI: 10.17188/1727216
title: Materials Data on Lu2Ga3Ni14 by Materials Project

description: Lu2Ni14Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.84–3.23 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Ni and six Ga atoms. There are a spread of Lu–Ni bond distances ranging from 2.87–3.06 Å. All Lu–Ga bond lengths are 3.14 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Lu, seven Ni, and two Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.61 Å. Both Ni–Ga bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Lu, seven Ni, and two equivalent Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.62 Å. Both Ni–Ga bond lengths are 2.41 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to one Lu, ten Ni, and three Ga atoms. There are one shorter (2.38 Å) and six longer (2.79 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.54 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. There are one shorter (2.41 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to two Lu, eight Ni, and two equivalent Ga atoms. Both Ni–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu and ten Ni atoms to form a mixture of distorted face and corner-sharing GaLu2Ni10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Lu and ten Ni atoms to form a mixture of distorted face and corner-sharing GaLu2Ni10 cuboctahedra.
DOI: 10.17188/1727217
title: Materials Data on Dy2Al3Fe14 by Materials Project

description: Dy2Fe14Al3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to sixteen Fe and three equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.25 Å. All Dy–Al bond lengths are 3.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. Both Fe–Al bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to three equivalent Dy, seven Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Al2Fe7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.68 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to one Dy, ten Fe, and three equivalent Al atoms. The Fe–Fe bond length is 2.31 Å. All Fe–Al bond lengths are 2.62 Å. Al is bonded in a 10-coordinate geometry to two equivalent Dy and ten Fe atoms.
DOI: 10.17188/1727218
title: Materials Data on CeFeO3 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: 10.17188/1727219
title: Materials Data on Re3Mo2 by Materials Project

description: Mo2Re3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.02 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.03 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.01 Å. In the third Mo site, Mo is bonded to two equivalent Mo and ten Re atoms to form distorted edge-sharing MoRe10Mo2 cuboctahedra. Both Mo–Mo bond lengths are 2.81 Å. There are a spread of Mo–Re bond distances ranging from 2.61–2.88 Å. In the fourth Mo site, Mo is bonded to twelve Re atoms to form edge-sharing MoRe12 cuboctahedra. There are a spread of Mo–Re bond distances ranging from 2.60–2.88 Å. In the fifth Mo site, Mo is bonded in a 2-coordinate geometry to five Mo and nine Re atoms. There are a spread of Mo–Re bond distances ranging from 2.52–3.21 Å. There are seven inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to five Mo and eight Re atoms. There are a spread of Re–Re bond distances ranging from 2.98–3.10 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Mo and six Re atoms. There are four shorter (2.99 Å) and two longer (3.22 Å) Re–Re bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.83 Å. In the fourth Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.66–2.82 Å. In the fifth Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded in a 2-coordinate geometry to three Mo and four Re atoms. In the seventh Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms.