cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666550
title: Materials Data on Rb3SbS3 by Materials Project

description: Rb3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are three shorter (3.34 Å) and three longer (3.49 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.33 Å) and three longer (3.52 Å) Rb–S bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are three shorter (3.67 Å) and three longer (3.72 Å) Rb–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to six Rb1+ and one Sb3+ atom to form a mixture of distorted face, edge, and corner-sharing SRb6Sb pentagonal bipyramids.
DOI: 10.17188/1666551
title: Materials Data on LaB5BrO11 by Materials Project

description: La(BO2)5BrO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hypobromous acid molecules and one La(BO2)5 framework. In the La(BO2)5 framework, La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La2+ and two B3+ atoms.
DOI: 10.17188/1666552
title: Materials Data on Eu2Zn2CuP3 by Materials Project

description: Eu2CuZn2P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.99 Å) and three longer (3.11 Å) Eu–P bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent EuP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent EuP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.47 Å) and one longer (2.55 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Eu2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PEu3Zn4 pentagonal bipyramids.
DOI: 10.17188/1666553
title: Materials Data on Pr7Ru3 by Materials Project

description: Pr7Ru3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing PrRu4 tetrahedra. There are a spread of Pr–Ru bond distances ranging from 3.00–3.08 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Pr–Ru bond distances ranging from 2.92–3.16 Å. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.84 Å) and one longer (2.88 Å) Pr–Ru bond lengths. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of Pr–Ru bond distances ranging from 2.84–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms.
DOI: 10.17188/1666554
title: Materials Data on InNi4 by Materials Project

description: InNi4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five equivalent Ni and four equivalent In atoms. There are four shorter (2.47 Å) and one longer (2.50 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.68 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to nine Ni and one In atom. All Ni–Ni bond lengths are 2.43 Å. The Ni–In bond length is 2.94 Å. In is bonded in a distorted body-centered cubic geometry to ten Ni atoms.
DOI: 10.17188/1666556
title: Materials Data on K2CoC4S4N4O3 by Materials Project

description: K2CoC4N4S4O3 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two K2CoC4N4S4O3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.95 Å. Co2+ is bonded in a tetrahedral geometry to four N+1.50- atoms. All Co–N bond lengths are 1.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a linear geometry to one Co2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a linear geometry to one Co2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one O2- atom. The S–O bond length is 1.57 Å. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one O2- atom. The S–O bond length is 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+ and two equivalent S2- atoms.
DOI: 10.17188/1666557
title: Materials Data on AlZn2Sb(HO)12 by Materials Project

description: Zn2Al(OH)6Sb(HO)6 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Sb(HO)6 cluster and one Zn2Al(OH)6 sheet oriented in the (0, 0, 1) direction. In the Sb(HO)6 cluster, Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.01 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the Zn2Al(OH)6 sheet, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share edges with three equivalent ZnO6 octahedra and edges with three equivalent AlO6 octahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Zn–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share edges with six equivalent ZnO6 octahedra. All Al–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Zn2+, one Al3+, and one H1+ atom.
DOI: 10.17188/1666560
title: Materials Data on SrCaSi4 by Materials Project

description: SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1666561
title: Materials Data on PmS by Materials Project

description: PmS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing PmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pm–S bond lengths are 2.85 Å. S is bonded to six equivalent Pm atoms to form a mixture of edge and corner-sharing SPm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1666563
title: Materials Data on Mo(PO4)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: 10.17188/1666564
title: Materials Data on Li5V3P8O29 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: 10.17188/1666565
title: Materials Data on YC3O8 by Materials Project

description: YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.71 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a linear geometry to one Y and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom.
DOI: 10.17188/1666566
title: Materials Data on BaThO3 by Materials Project

description: BaThO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. Th4+ is bonded to six O2- atoms to form corner-sharing ThO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Th–O bond distances ranging from 2.33–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Th4+ atoms to form distorted corner-sharing OBa2Th2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Th4+ atoms.
DOI: 10.17188/1666567
title: Materials Data on Bi(WBr3)3 by Materials Project

description: Bi(WBr3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Br bond distances ranging from 2.62–2.68 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are one shorter (2.64 Å) and four longer (2.65 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one BiBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of W–Br bond distances ranging from 2.63–2.68 Å. Bi3+ is bonded to six Br1- atoms to form distorted BiBr6 octahedra that share corners with three WBr5 square pyramids and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.66–3.28 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the fifth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the ninth Br1- site, Br1- is bonded in a 9-coordinate geometry to three W2+ atoms.
DOI: 10.17188/1666568
title: Materials Data on Na2CoO3 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: 10.17188/1666569
title: Materials Data on Yb(ZnSb)2 by Materials Project

description: YbZn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Zn4 pentagonal bipyramids.
DOI: 10.17188/1666570
title: Materials Data on K2LiIrF6 by Materials Project

description: K2LiIrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent IrF6 octahedra. All K–F bond lengths are 2.91 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 2.04 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ir3+ atom.
DOI: 10.17188/1666571
title: Materials Data on Mn(IO3)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: 10.17188/1666572
title: Materials Data on ZnC8(NCl2)2 by Materials Project

description: CZnC2Cl3C2NCNC2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ch3nc molecules, four chloromethane;methane molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted trigonal planar geometry to three Cl1- atoms. There are one shorter (2.13 Å) and two longer (2.26 Å) Zn–Cl bond lengths. C1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The C–Cl bond length is 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1666573
title: Materials Data on K4V5CdClO15 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: 10.17188/1666574
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1666575
title: Materials Data on Rb2BeNi2F14 by Materials Project

description: Rb2BeNi2F14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.45 Å. Be is bonded in an octahedral geometry to six F atoms. There are a spread of Be–F bond distances ranging from 1.68–1.73 Å. Ni is bonded in a tetrahedral geometry to four F atoms. There is three shorter (1.79 Å) and one longer (1.83 Å) Ni–F bond length. There are seven inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and one Ni atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Ni atom. In the third F site, F is bonded in a single-bond geometry to one Rb and one Ni atom. In the fourth F site, F is bonded in a single-bond geometry to one Rb and one Be atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Rb and one Ni atom. In the sixth F site, F is bonded in a single-bond geometry to one Rb and one Be atom. In the seventh F site, F is bonded in a single-bond geometry to one Be atom.
DOI: 10.17188/1666576
title: Materials Data on U3Sb4Pd3 by Materials Project

description: U3Pd3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Pd and eight equivalent Sb atoms. All U–Pd bond lengths are 2.98 Å. There are four shorter (3.35 Å) and four longer (3.39 Å) U–Sb bond lengths. Pd is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.73 Å. Sb is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Pd atoms.
DOI: 10.17188/1666577
title: Materials Data on BIr by Materials Project

description: IrB is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent B3- atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.22 Å. B3- is bonded to six equivalent Ir3+ atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.