cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736759
title: Materials Data on Y3Ga(FeO3)4 by Materials Project

description: Y3Fe4GaO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and corners with four FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–O bond lengths are 1.90 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra.
DOI: 10.17188/1736760
title: Materials Data on RbDyI3 by Materials Project

description: RbDyI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are six shorter (3.74 Å) and two longer (4.03 Å) Rb–I bond lengths. Dy is bonded to six I atoms to form a mixture of edge and corner-sharing DyI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.11 Å) and two longer (3.12 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Dy atoms.
DOI: 10.17188/1736761
title: Materials Data on LaSiP3 by Materials Project

description: LaSiP2P crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of eight lantano molecules; eight phosphane molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.27 Å. In the second Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.28 Å. There are four inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1736762
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.11 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.78 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1736763
title: Materials Data on CrPdO2 by Materials Project

description: PdCrO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 2.01 Å. Pd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pd–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Cr2+ and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OCr3Pd tetrahedra.
DOI: 10.17188/1736764
title: Materials Data on K2ErSbO7 by Materials Project

description: K2ErSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.65–3.10 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent ErO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.77 Å) and four longer (3.16 Å) K–O bond lengths. Er is bonded to six O atoms to form ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are two shorter (2.21 Å) and four longer (2.25 Å) Er–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent ErO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Er, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Er atoms.
DOI: 10.17188/1736766
title: Materials Data on Cu3Ge by Materials Project

description: Cu3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.68 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.68 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded to eight equivalent Cu and four equivalent Ge atoms to form CuCu8Ge4 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Ge4 cuboctahedra, edges with six equivalent GeCu12 cuboctahedra, edges with twelve equivalent CuCu8Ge4 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Ge4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Ge bond lengths. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with six equivalent GeCu12 cuboctahedra, corners with twelve CuCu8Ge4 cuboctahedra, edges with eighteen CuCu8Ge4 cuboctahedra, faces with eight equivalent GeCu12 cuboctahedra, and faces with twelve CuCu8Ge4 cuboctahedra.
DOI: 10.17188/1736767
title: Materials Data on Mn2Co5O12 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: 10.17188/1736768
title: Materials Data on CsEuS2 by Materials Project

description: CsEuS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.53 Å. Eu3+ is bonded to six equivalent S2- atoms to form edge-sharing EuS6 octahedra. All Eu–S bond lengths are 2.87 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Eu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs3Eu3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
DOI: 10.17188/1736769
title: Materials Data on Fe2OF3 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: 10.17188/1736771
title: Materials Data on Ni2C15Se4S16N by Materials Project

description: (NiC6(SeS4)2)2C3N crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 2-azonia-1,3-butadiyne molecule and two NiC6(SeS4)2 clusters. In each NiC6(SeS4)2 cluster, Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.14 Å) and three longer (2.15 Å) Ni–S bond lengths. There are six inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) C–S bond length. In the second C+2.60+ site, C+2.60+ is bonded in a trigonal planar geometry to one Se2- and two S2- atoms. The C–Se bond length is 1.81 Å. Both C–S bond lengths are 1.73 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) C–S bond length. In the fourth C+2.60+ site, C+2.60+ is bonded in a trigonal planar geometry to one Se2- and two S2- atoms. The C–Se bond length is 1.80 Å. Both C–S bond lengths are 1.74 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) C–S bond length. In the sixth C+2.60+ site, C+2.60+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) C–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one C+2.60+ atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C+2.60+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two C+2.60+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two C+2.60+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two C+2.60+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one C+2.60+ atom.
DOI: 10.17188/1736772
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.69–3.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are two shorter (2.47 Å) and four longer (2.62 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted face and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Sn–S bond distances ranging from 2.53–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 tetrahedra. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1736773
title: Materials Data on Ta4MoSe10 by Materials Project

description: (TaSe2)4MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MoSe2 sheets oriented in the (0, 0, 1) direction and twelve TaSe2 sheets oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo2+ is bonded to six Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In each TaSe2 sheet, Ta+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms.
DOI: 10.17188/1736775
title: Materials Data on Na3VBPO7 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: 10.17188/1736776
title: Materials Data on Fe5O3F7 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: 10.17188/1736777
title: Materials Data on Ba3MnO5 by Materials Project

description: Ba3MnO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.03 Å) and eight longer (3.11 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.70 Å) and four longer (2.94 Å) Ba–O bond lengths. Mn4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Mn4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1736778
title: Materials Data on LiMnPO4 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: 10.17188/1736779
title: Materials Data on Li2VCrO4 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: 10.17188/1736780
title: Materials Data on Sr6Li2Cr2N8O 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: 10.17188/1736781
title: Materials Data on Na2Ca(PO4)2 by Materials Project

description: Na2Ca(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and corners with four equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Ca, and one P atom.
DOI: 10.17188/1736783
title: Materials Data on UReO3 by Materials Project

description: UReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U3+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All U–O bond lengths are 2.82 Å. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent U3+ and two equivalent Re3+ atoms.
DOI: 10.17188/1736784
title: Materials Data on B2MoRu by Materials Project

description: MoRuB2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Mo3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.51 Å. Ru3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ru–B bond distances ranging from 2.28–2.63 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Mo3+, four equivalent Ru3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Mo3+, three equivalent Ru3+, and two equivalent B3- atoms.