cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696364
title: Materials Data on Ir3Pb by Materials Project

description: Ir3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to eight equivalent Ir and four equivalent Pb atoms to form IrIr8Pb4 cuboctahedra that share corners with twelve equivalent IrIr8Pb4 cuboctahedra, edges with eight equivalent PbIr12 cuboctahedra, edges with sixteen equivalent IrIr8Pb4 cuboctahedra, faces with four equivalent PbIr12 cuboctahedra, and faces with fourteen equivalent IrIr8Pb4 cuboctahedra. All Ir–Ir bond lengths are 2.87 Å. All Ir–Pb bond lengths are 2.87 Å. Pb is bonded to twelve equivalent Ir atoms to form PbIr12 cuboctahedra that share corners with twelve equivalent PbIr12 cuboctahedra, edges with twenty-four equivalent IrIr8Pb4 cuboctahedra, faces with six equivalent PbIr12 cuboctahedra, and faces with twelve equivalent IrIr8Pb4 cuboctahedra.
DOI: 10.17188/1696366
title: Materials Data on Mg(ReO6)2 by Materials Project

description: Mg(ReO5)2O2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one molecular oxygen molecule and one Mg(ReO5)2 cluster. In the Mg(ReO5)2 cluster, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with two ReO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.05 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four O atoms to form ReO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded to four O atoms to form ReO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.73–1.82 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Re atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Re atom.
DOI: 10.17188/1696370
title: Materials Data on KCo(CO)4 by Materials Project

description: KCo(CO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–C bond length. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.50+ atom.
DOI: 10.17188/1696371
title: Materials Data on CsEr(WO4)2 by Materials Project

description: CsEr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.50 Å. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.33 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Er3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Er3+, and one W6+ atom.
DOI: 10.17188/1696372
title: Materials Data on YbCuO3 by Materials Project

description: YbCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Yb–O bond lengths are 2.65 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1696373
title: Materials Data on Fe2O3 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: 10.17188/1696374
title: Materials Data on Rb4TlSbCl12 by Materials Project

description: Rb4TlSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.99 Å. Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Tl–Cl bond lengths. Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.42 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Tl3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Tl square pyramids.
DOI: 10.17188/1696375
title: Materials Data on Ga2P3H8(NO4)3 by Materials Project

description: Ga2P3NO12(NH4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one Ga2P3NO12 framework. In the Ga2P3NO12 framework, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. N+1.67- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 3.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+1.67- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1696376
title: Materials Data on K2Ni3Se4 by Materials Project

description: K2Ni3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.53–3.56 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Ni–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Ni2+ atoms.
DOI: 10.17188/1696377
title: Materials Data on Sr2NbCrO6 by Materials Project

description: Sr2CrNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CrO6 octahedra. All Sr–O bond lengths are 2.83 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Cr3+ atom.
DOI: 10.17188/1696378
title: Materials Data on MgSnRu2 by Materials Project

description: MgRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sn atoms. All Mg–Ru bond lengths are 2.75 Å. All Mg–Sn bond lengths are 3.17 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.75 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Ru atoms.
DOI: 10.17188/1696381
title: Materials Data on RbBaSc(SiO3)3 by Materials Project

description: RbBaScSi3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.54 Å. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.21 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ba2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ba2+, one Sc3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ba2+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1696382
title: Materials Data on LiFePO4 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: 10.17188/1696384
title: Materials Data on PtN4Cl5O by Materials Project

description: (PtNOCl3)2N2(NCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight chloramine molecules, and four PtNOCl3 clusters. In each PtNOCl3 cluster, Pt5+ is bonded in a T-shaped geometry to three Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Pt–Cl bond lengths. N+0.50+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.14 Å. The N–Cl bond length is 2.50 Å. O2- is bonded in a single-bond geometry to one N+0.50+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pt5+ and one N+0.50+ atom.
DOI: 10.17188/1696385
title: Materials Data on Rb3MnO3 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: 10.17188/1696386
title: Materials Data on As2PHBr3F11 by Materials Project

description: PHBr3As2F11 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two phosphorus tribromide molecules and two As2F11 clusters. In each As2F11 cluster, there are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to six F1- atoms to form corner-sharing AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is five shorter (1.76 Å) and one longer (1.90 Å) As–F bond length. In the second As4+ site, As4+ is bonded to six F1- atoms to form corner-sharing AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of As–F bond distances ranging from 1.74–2.09 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As4+ atom.
DOI: 10.17188/1696387
title: Materials Data on UBi4(AsO8)2 by Materials Project

description: UBi4(AsO8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.50 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded to four Bi4+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Bi4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi4+ atoms.
DOI: 10.17188/1696388
title: Materials Data on MgHN by Materials Project

description: MgNH crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Mg2+ and one H1+ atom to form distorted corner-sharing NMg4H trigonal bipyramids. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Mg2+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1696389
title: Materials Data on Eu(Mo3Se4)2 by Materials Project

description: EuMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.94 Å) and six longer (3.19 Å) Eu–Se bond lengths. Mo+2.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Eu2+ and three equivalent Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Eu2+ and four equivalent Mo+2.33+ atoms.
DOI: 10.17188/1696390
title: Materials Data on Ba3Al2O12 by Materials Project

description: Ba3Al2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ba is bonded to eight equivalent O atoms to form distorted BaO8 hexagonal bipyramids that share edges with four equivalent BaO8 hexagonal bipyramids and edges with four equivalent AlO6 octahedra. All Ba–O bond lengths are 2.81 Å. Al is bonded to six equivalent O atoms to form distorted AlO6 octahedra that share edges with six equivalent BaO8 hexagonal bipyramids. All Al–O bond lengths are 1.86 Å. O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom.
DOI: 10.17188/1696391
title: Materials Data on Ba3(H6Ir)2 by Materials Project

description: Ba3Ir2H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six H1- atoms to form BaH6 octahedra that share edges with two equivalent IrBa2H5 pentagonal bipyramids. There are two shorter (2.57 Å) and four longer (2.85 Å) Ba–H bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Ir3+ and three H1- atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Ba–Ir bond lengths. There are one shorter (2.53 Å) and two longer (3.01 Å) Ba–H bond lengths. Ir3+ is bonded to two equivalent Ba2+ and five H1- atoms to form IrBa2H5 pentagonal bipyramids that share corners with two equivalent IrBa2H5 pentagonal bipyramids and an edgeedge with one BaH6 octahedra. There are a spread of Ir–H bond distances ranging from 1.63–1.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the third H1- site, H1- is bonded in a distorted single-bond geometry to one Ir3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Ir3+ atom.