cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651793
title: Materials Data on Y2Si3Rh by Materials Project

description: Y2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve equivalent Si atoms to form YSi12 cuboctahedra that share edges with twelve equivalent YSi8Rh4 cuboctahedra and faces with eight YSi12 cuboctahedra. All Y–Si bond lengths are 3.09 Å. In the second Y site, Y is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing YSi8Rh4 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.17 Å) Y–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.13 Å) Y–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Y, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1651794
title: Materials Data on La2NiIr by Materials Project

description: La2IrNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2IrNi ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ir and one Ni atom. The La–Ir bond length is 2.42 Å. The La–Ni bond length is 2.32 Å. Ir is bonded in a linear geometry to two equivalent La atoms. Ni is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1651796
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.93 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 2.66–2.99 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.88 Å.
DOI: 10.17188/1651797
title: Materials Data on La5CoGe3 by Materials Project

description: La5CoGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Ge atoms. Both La–Co bond lengths are 2.80 Å. There are one shorter (3.19 Å) and two longer (3.22 Å) La–Ge bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.27 Å. Co is bonded to six equivalent La atoms to form face-sharing CoLa6 octahedra. Ge is bonded in a 7-coordinate geometry to seven La atoms.
DOI: 10.17188/1651798
title: Materials Data on Cu3SbF12 by Materials Project

description: Cu3SbF12 is High-temperature superconductor-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Cu+2.33+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.02 Å) Cu–F bond length. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 1.91 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Sb bond length is 1.91 Å. In the third F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the fourth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sb bond length is 1.91 Å. In the fifth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the sixth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the seventh F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å. In the twelfth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sb bond length is 1.91 Å. In the thirteenth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. In the fourteenth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Cu bond length is 2.02 Å. The F–Sb bond length is 1.91 Å. In the fifteenth F1- site, F1- is bonded in a linear geometry to one Cu+2.33+ and one Sb5+ atom. The F–Sb bond length is 1.91 Å. In the sixteenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. In the eighteenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu+2.33+ atoms. Both F–Cu bond lengths are 1.96 Å.
DOI: 10.17188/1651799
title: Materials Data on NaUO4 by Materials Project

description: NaUO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are six shorter (2.56 Å) and two longer (2.93 Å) Na–O bond lengths. U is bonded to eight O atoms to form edge-sharing UO8 hexagonal bipyramids. There are two shorter (1.88 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Na and three equivalent U atoms to form distorted ONaU3 trigonal pyramids that share corners with six equivalent ONa3U tetrahedra, corners with ten equivalent ONaU3 trigonal pyramids, edges with three equivalent ONa3U tetrahedra, and edges with three equivalent ONaU3 trigonal pyramids. In the second O site, O is bonded to three equivalent Na and one U atom to form distorted ONa3U tetrahedra that share corners with ten equivalent ONa3U tetrahedra, corners with six equivalent ONaU3 trigonal pyramids, edges with three equivalent ONa3U tetrahedra, and edges with three equivalent ONaU3 trigonal pyramids.
DOI: 10.17188/1651800
title: Materials Data on Mn3Cr3(TeO8)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: 10.17188/1651802
title: Materials Data on BaTlP3O11 by Materials Project

description: BaTlP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. Tl is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 1.98–2.80 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba, one Tl, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Tl atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tl and two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one Tl atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms.
DOI: 10.17188/1651803
title: Materials Data on Fe10O11F9 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: 10.17188/1651804
title: Materials Data on Li5Co4(NiO6)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: 10.17188/1651806
title: Materials Data on Np(PS3)4 by Materials Project

description: Np(PS3)4 is I4/mcm-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.83 Å) and four longer (2.88 Å) Np–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Np4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Np4+ and one P5+ atom.
DOI: 10.17188/1651807
title: Materials Data on CsInAgF6 by Materials Project

description: CsAgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent AgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Cs–F bond distances ranging from 3.32–3.66 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (2.07 Å) and four longer (2.33 Å) Ag–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are four shorter (2.10 Å) and two longer (2.14 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ag2+, and one In3+ atom.
DOI: 10.17188/1651809
title: Materials Data on C11N4 by Materials Project

description: C11N4 crystallizes in the tetragonal P-42m space group. The structure is two-dimensional and consists of six methane molecules and one C5N4 sheet oriented in the (0, 0, 1) direction. In the C5N4 sheet, there are two inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.50 Å. In the second C+1.09+ site, C+1.09+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All C–N bond lengths are 1.47 Å. N3- is bonded in a trigonal non-coplanar geometry to three C+1.09+ atoms.
DOI: 10.17188/1651810
title: Materials Data on Mg6ZnC by Materials Project

description: Mg6ZnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in an L-shaped geometry to one Zn and two equivalent C atoms. The Mg–Zn bond length is 3.16 Å. Both Mg–C bond lengths are 2.47 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.25 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Zn and one C atom. Both Mg–Zn bond lengths are 2.67 Å. The Mg–C bond length is 2.62 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. Zn is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1651811
title: Materials Data on Pb2OF2 by Materials Project

description: Pb2OF2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing PbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–76°. There are one shorter (2.47 Å) and one longer (2.55 Å) Pb–O bond lengths. There are two shorter (2.46 Å) and two longer (2.63 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing PbO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 76°. There are one shorter (2.35 Å) and one longer (2.44 Å) Pb–O bond lengths. There are two shorter (2.59 Å) and two longer (2.73 Å) Pb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pb2+ atoms to form OPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra and edges with four equivalent FPb4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra and corners with eight equivalent FPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four OPb4 tetrahedra and corners with eight equivalent FPb4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, corners with six OPb4 tetrahedra, and an edgeedge with one OPb4 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1651812
title: Materials Data on Li3Mn2(CoO4)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: 10.17188/1651814
title: Materials Data on Mg2Co3MoS8 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: 10.17188/1651815
title: Materials Data on Rb2SbCl6 by Materials Project

description: Rb2SbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SbCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. Sb is bonded to six equivalent Cl atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Sb–Cl bond lengths are 2.54 Å. Cl is bonded to four equivalent Rb and one Sb atom to form a mixture of distorted face, edge, and corner-sharing ClRb4Sb square pyramids.
DOI: 10.17188/1651816
title: Materials Data on La2P3(HO2)5 by Materials Project

description: La2P3(HO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.72 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.20- and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are five inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H+0.20- atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1651817
title: Materials Data on VCdO3 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: 10.17188/1651818
title: Materials Data on NaTi2O4 by Materials Project

description: NaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaTi2O4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.85 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.53 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one Ti+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti+3.50+ atoms.
DOI: 10.17188/1651819
title: Materials Data on TmCrTeO6 by Materials Project

description: TmCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Tm–O bond lengths are 2.22 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent TmO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. All Cr–O bond lengths are 2.10 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1651820
title: Materials Data on HOs3 by Materials Project

description: (Os)6H2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one Os framework. In the Os framework, there are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded to four equivalent Os+0.33- atoms to form a mixture of distorted corner and edge-sharing OsOs4 tetrahedra. All Os–Os bond lengths are 2.56 Å. In the second Os+0.33- site, Os+0.33- is bonded in a body-centered cubic geometry to eight equivalent Os+0.33- atoms.