cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689508
title: Materials Data on Sb8Cl2O21 by Materials Project

description: (Sb2O3)8O2(ClO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules; eight ClO4 clusters; and two Sb2O3 sheets oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Sb2O3 sheet, there are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. In the second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.21 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.25 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Sb atoms.
DOI: 10.17188/1689509
title: Materials Data on BaMgF4 by Materials Project

description: BaMgF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to thirteen F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.28 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–F bond distances ranging from 1.96–2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mg2+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1689510
title: Materials Data on Sr3Ca by Materials Project

description: Sr3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Sr–Sr bond lengths are 4.01 Å. All Sr–Ca bond lengths are 4.01 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1689511
title: Materials Data on NaWO4 by Materials Project

description: NaWO4 crystallizes in the triclinic P-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 five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the third O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one W atom. In the fifth O site, O is bonded in a distorted linear geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one W atom. In the eighth O site, O is bonded in an L-shaped geometry to two Na atoms.
DOI: 10.17188/1689512
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.05 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.00 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.10 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.14 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.80 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1689513
title: Materials Data on Li3V2(O2F)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: 10.17188/1689514
title: Materials Data on Cs2ZrI6 by Materials Project

description: Cs2ZrI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent ZrI6 octahedra. All Cs–I bond lengths are 4.28 Å. Zr4+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.88 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Zr4+ atom.
DOI: 10.17188/1689516
title: Materials Data on Er3Fe2Si3 by Materials Project

description: Er3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Er–Fe bond lengths are 3.16 Å. There are four shorter (2.84 Å) and one longer (3.25 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Er–Fe bond distances ranging from 2.96–3.09 Å. There are a spread of Er–Si bond distances ranging from 2.92–3.26 Å. Fe is bonded in a 10-coordinate geometry to six Er and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.57 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Er, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.80 Å.
DOI: 10.17188/1689517
title: Materials Data on SmGa3(BO3)4 by Materials Project

description: SmGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Sm–O bond lengths are 2.39 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent SmO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.
DOI: 10.17188/1689518
title: Materials Data on Cu3NiHgSe4 by Materials Project

description: NiCu3HgSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.34 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Se2- is bonded to one Ni2+, three equivalent Cu+1.33+, and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCu3NiHg trigonal bipyramids.
DOI: 10.17188/1689520
title: Materials Data on Ba3(LiSb)4 by Materials Project

description: Ba3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–Sb bond distances ranging from 2.99–3.06 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.60 Å) and four longer (3.64 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.49 Å) and two longer (3.54 Å) Ba–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 6-coordinate geometry to six equivalent Li1+ and three Ba2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Ba2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.86 Å.
DOI: 10.17188/1689521
title: Materials Data on Tm3(In2Co)2 by Materials Project

description: Tm3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to three Co and eight In atoms. There are two shorter (2.79 Å) and one longer (3.16 Å) Tm–Co bond lengths. There are a spread of Tm–In bond distances ranging from 3.15–3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent In atoms. All Co–In bond lengths are 2.70 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Tm and three equivalent In atoms. All Co–In bond lengths are 3.01 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Tm, three Co, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent In atoms.
DOI: 10.17188/1689522
title: Materials Data on KP(HO2)2 by Materials Project

description: KH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of K–H bond distances ranging from 2.83–2.96 Å. There are a spread of K–O bond distances ranging from 2.82–3.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom.
DOI: 10.17188/1689523
title: Materials Data on H2 by Materials Project

description: H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.74 Å.
DOI: 10.17188/1689524
title: Materials Data on SrTl3 by Materials Project

description: SrTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Tl atoms to form a mixture of corner and face-sharing SrTl12 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.64 Å) Sr–Tl bond lengths. Tl is bonded in a 4-coordinate geometry to four equivalent Sr atoms.
DOI: 10.17188/1689525
title: Materials Data on CsGaH6(CF)2 by Materials Project

description: CsGaH6(CF)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsGaH6(CF)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Cs–F bond distances ranging from 2.94–3.19 Å. Ga3+ is bonded in a distorted tetrahedral geometry to two C4- and two F1- atoms. Both Ga–C bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.90 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form corner-sharing CGaH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1689526
title: Materials Data on ZrUS2 by Materials Project

description: UZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–S bond lengths are 2.68 Å. Zr is bonded to six equivalent S atoms to form ZrS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–S bond lengths are 2.63 Å. S is bonded to three equivalent U and three equivalent Zr atoms to form a mixture of edge and corner-sharing SZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689529
title: Materials Data on Tm2CuTe2(SO7)2 by Materials Project

description: Tm2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.56 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1689531
title: Materials Data on VCo2N3 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: 10.17188/1689532
title: Materials Data on Ta(BMo)2 by Materials Project

description: Ta(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ta is bonded to eight equivalent Mo and four equivalent B atoms to form a mixture of distorted corner and face-sharing TaB4Mo8 cuboctahedra. All Ta–Mo bond lengths are 2.77 Å. All Ta–B bond lengths are 2.49 Å. Mo is bonded in a 10-coordinate geometry to four equivalent Ta and six equivalent B atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) Mo–B bond lengths. B is bonded in a 9-coordinate geometry to two equivalent Ta, six equivalent Mo, and one B atom. The B–B bond length is 1.89 Å.