cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754679
title: Materials Data on Th7S12 by Materials Project

description: Th7S12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (2.79 Å) and six longer (3.08 Å) Th–S bond lengths. In the second Th site, Th is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Th–S bond distances ranging from 2.81–3.01 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Th–S bond distances ranging from 2.76–3.01 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Th atoms to form distorted STh5 trigonal bipyramids that share corners with five equivalent STh4 tetrahedra, corners with ten STh5 trigonal bipyramids, edges with two equivalent STh4 tetrahedra, and edges with eight STh5 trigonal bipyramids. In the second S site, S is bonded to five Th atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent STh4 tetrahedra, corners with thirteen STh5 trigonal bipyramids, edges with two equivalent STh4 tetrahedra, and edges with eight STh5 trigonal bipyramids. In the third S site, S is bonded to four Th atoms to form STh4 tetrahedra that share corners with four equivalent STh4 tetrahedra, corners with nine STh5 trigonal bipyramids, and edges with eight STh5 trigonal bipyramids. In the fourth S site, S is bonded to five Th atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent STh4 tetrahedra, corners with eleven STh5 trigonal bipyramids, edges with four equivalent STh4 tetrahedra, and edges with eight STh5 trigonal bipyramids.
DOI: 10.17188/1754681
title: Materials Data on Nb6SiSn by Materials Project

description: Nb6SnSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Si atoms. There are one shorter (2.53 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.95 Å. Both Nb–Si bond lengths are 2.91 Å. Sn is bonded to twelve equivalent Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent SiNb12 cuboctahedra. Si is bonded to twelve equivalent Nb atoms to form SiNb12 cuboctahedra that share edges with six equivalent SiNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra.
DOI: 10.17188/1754682
title: Materials Data on FeSiN2 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: 10.17188/1754683
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1754684
title: Materials Data on Na2HgBi by Materials Project

description: Na2HgBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2HgBi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to one Hg and one Bi atom. The Na–Hg bond length is 3.22 Å. The Na–Bi bond length is 2.98 Å. Hg is bonded in a linear geometry to two equivalent Na atoms. Bi is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1754685
title: Materials Data on SbN 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: 10.17188/1754686
title: Materials Data on V2CoO6 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: 10.17188/1754687
title: Materials Data on VCr2Re by Materials Project

description: VCr2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VCr2Re ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Cr atoms. Both V–Cr bond lengths are 2.79 Å. Cr is bonded in a linear geometry to one V and one Re atom. The Cr–Re bond length is 2.28 Å. Re is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1754688
title: Materials Data on Li3MnV(PO4)3 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: 10.17188/1754691
title: Materials Data on RuN3Cl5O by Materials Project

description: RuNOCl5N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules and four RuNOCl5 clusters. In each RuNOCl5 cluster, Ru4+ is bonded in an octahedral geometry to one N1+ and five Cl1- atoms. The Ru–N bond length is 1.79 Å. There are a spread of Ru–Cl bond distances ranging from 2.31–2.34 Å. N1+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N1+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom.
DOI: 10.17188/1754693
title: Materials Data on Dy2Ni12As7 by Materials Project

description: Dy2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent As3- atoms to form distorted DyAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent DyAs6 pentagonal pyramids. All Dy–As bond lengths are 2.98 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent As3- atoms to form distorted DyAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent DyAs6 pentagonal pyramids. All Dy–As bond lengths are 2.97 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent DyAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three DyAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.41 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four DyAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one DyAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.27–2.39 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent DyAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three DyAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four DyAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one DyAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Dy3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1754694
title: Materials Data on Nb4NiSe8 by Materials Project

description: Nb4NiSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent NiSe6 octahedra. All Nb–Se bond lengths are 2.63 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent NiSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.60 Å) and four longer (2.65 Å) Nb–Se bond lengths. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Ni–Se bond lengths are 2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.50+ and one Ni2+ atom.
DOI: 10.17188/1754695
title: Materials Data on Tl3Co3O8 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: 10.17188/1754696
title: Materials Data on Co2C2O7 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: 10.17188/1754697
title: Materials Data on Nb5(NO)2 by Materials Project

description: Nb5(NO)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form NbN2O3 square pyramids that share corners with six NbN2O3 square pyramids and edges with seven NbN3O2 square pyramids. There are one shorter (2.21 Å) and one longer (2.32 Å) Nb–N bond lengths. There are two shorter (2.23 Å) and one longer (2.41 Å) Nb–O bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Nb–N bond lengths. There are one shorter (2.30 Å) and one longer (2.72 Å) Nb–O bond lengths. In the third Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form NbN3O2 square pyramids that share corners with six NbN3O2 square pyramids and edges with seven NbN2O3 square pyramids. There are two shorter (2.21 Å) and one longer (2.25 Å) Nb–N bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Nb–O bond lengths. In the fourth Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form a mixture of edge and corner-sharing NbN3O2 square pyramids. All Nb–N bond lengths are 2.22 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Nb–O bond lengths. In the fifth Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN2O3 square pyramids. There are one shorter (2.18 Å) and one longer (2.33 Å) Nb–N bond lengths. There are one shorter (2.22 Å) and two longer (2.23 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb2+ atoms to form distorted NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. In the second N3- site, N3- is bonded to six Nb2+ atoms to form NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Nb2+ atoms to form ONb6 octahedra that share corners with two NNb6 octahedra, corners with two equivalent ONb6 octahedra, and edges with six NNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to six Nb2+ atoms.
DOI: 10.17188/1754698
title: Materials Data on NaZnO3 by Materials Project

description: NaZnO3 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.76 Å. Zn is bonded to five O atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.89–2.08 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and two equivalent O atoms. Both O–O bond lengths are 1.86 Å. In the second O site, O is bonded in a 4-coordinate geometry to one Na and three equivalent Zn atoms. In the third O site, O is bonded to three equivalent Na and one Zn atom to form corner-sharing ONa3Zn tetrahedra.
DOI: 10.17188/1754702
title: Materials Data on Cs4Sr3(PO3)12 by Materials Project

description: Cs4Sr3(PO3)12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.20 Å) and three longer (3.33 Å) Cs–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.59 Å) and four longer (2.71 Å) Sr–O bond lengths. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Sr, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Cs, one Sr, and one P atom.
DOI: 10.17188/1754705
title: Materials Data on Mn3InC by Materials Project

description: Mn3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Mn–In bond lengths are 2.79 Å. Both Mn–C bond lengths are 1.97 Å. In is bonded to twelve equivalent Mn atoms to form InMn12 cuboctahedra that share corners with twelve equivalent InMn12 cuboctahedra, faces with six equivalent InMn12 cuboctahedra, and faces with eight equivalent CMn6 octahedra. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent CMn6 octahedra and faces with eight equivalent InMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754706
title: Materials Data on MgFe2BO5 by Materials Project

description: Fe2MgBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. There are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.06 Å) and four longer (2.23 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the third O2- site, O2- is bonded to one Mg2+ and four Fe+2.50+ atoms to form OMgFe4 square pyramids that share corners with two equivalent OMgFe4 square pyramids, corners with three equivalent OMgFe3 tetrahedra, edges with three equivalent OMgFe4 square pyramids, and an edgeedge with one OMgFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe+2.50+, and one B3+ atom. In the fifth O2- site, O2- is bonded to one Mg2+ and three Fe+2.50+ atoms to form distorted OMgFe3 tetrahedra that share corners with three equivalent OMgFe4 square pyramids, corners with three equivalent OMgFe3 tetrahedra, and an edgeedge with one OMgFe4 square pyramid.
DOI: 10.17188/1754707
title: Materials Data on Al2Fe3F15 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: 10.17188/1754708
title: Materials Data on Li4VFe3O8 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: 10.17188/1754709
title: Materials Data on K2RbAuBr6 by Materials Project

description: (K)2RbAuBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbAuBr6 framework. In the RbAuBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent AuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.22 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to one Rb1+ and one Au3+ atom.
DOI: 10.17188/1754710
title: Materials Data on Mg2V3O8 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: 10.17188/1754711
title: Materials Data on TbMn2SiC by Materials Project

description: TbMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.97 Å) and two longer (2.99 Å) Tb–Si bond lengths. All Tb–C bond lengths are 2.60 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.39 Å) and one longer (2.42 Å) Mn–Si bond lengths. The Mn–C bond length is 1.83 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Tb4+ and six equivalent Mn2+ atoms. C4- is bonded to four equivalent Tb4+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing CTb4Mn2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1754712
title: Materials Data on Be4CrMo by Materials Project

description: Be4MoCr is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.14 Å. All Be–Cr bond lengths are 2.54 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. All Be–Be bond lengths are 2.23 Å. All Be–Mo bond lengths are 2.55 Å. In the third Be site, Be is bonded to six Be, three equivalent Mo, and three equivalent Cr atoms to form BeBe6Cr3Mo3 cuboctahedra that share corners with eighteen BeBe6Cr6 cuboctahedra, edges with six equivalent BeBe6Cr3Mo3 cuboctahedra, and faces with eighteen BeBe6Cr6 cuboctahedra. There are two shorter (2.13 Å) and two longer (2.22 Å) Be–Be bond lengths. There are two shorter (2.57 Å) and one longer (2.61 Å) Be–Mo bond lengths. There are one shorter (2.47 Å) and two longer (2.53 Å) Be–Cr bond lengths. Mo is bonded in a 3-coordinate geometry to twelve Be, three equivalent Mo, and one Cr atom. All Mo–Mo bond lengths are 2.68 Å. The Mo–Cr bond length is 2.66 Å. Cr is bonded in a 1-coordinate geometry to twelve Be, one Mo, and three equivalent Cr atoms. All Cr–Cr bond lengths are 2.65 Å.