cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280308
title: Materials Data on RbAlSiO4 by Materials Project

description: RbAlSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.45 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1280309
title: Materials Data on Ba4Y(CuO3)3 by Materials Project

description: YBa4Cu3O9 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.09 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu+2.33+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1280310
title: Materials Data on MnH2SeO5 by Materials Project

description: MnH2SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280311
title: Materials Data on MnH2SO5 by Materials Project

description: MnSO4H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280313
title: Materials Data on AgH4WS4N by Materials Project

description: WAgS4NH4 is I4/mcm-derived structured and crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two ammonium molecules and two WAgS4 ribbons oriented in the (0, 0, 1) direction. In each WAgS4 ribbon, W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with two equivalent AgS4 tetrahedra. All W–S bond lengths are 2.23 Å. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 tetrahedra that share edges with two equivalent WS4 tetrahedra. All Ag–S bond lengths are 2.56 Å. S2- is bonded in a distorted L-shaped geometry to one W6+ and one Ag1+ atom.
DOI: 10.17188/1280314
title: Materials Data on H3N by Materials Project

description: NH3 is Ammonia-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules. N3- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. All N–H bond lengths are 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: 10.17188/1280315
title: Materials Data on BaMg2H8Os by Materials Project

description: BaMg2OsH8 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ba2+ is bonded to eight H+0.50- atoms to form BaH8 hexagonal bipyramids that share corners with four equivalent OsH6 octahedra and edges with four equivalent BaH8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. There are four shorter (2.70 Å) and four longer (2.79 Å) Ba–H bond lengths. Mg2+ is bonded in a 6-coordinate geometry to six H+0.50- atoms. There are two shorter (1.96 Å) and four longer (2.14 Å) Mg–H bond lengths. Os2- is bonded to six H+0.50- atoms to form OsH6 octahedra that share corners with four equivalent BaH8 hexagonal bipyramids. There is two shorter (1.71 Å) and four longer (1.72 Å) Os–H bond length. There are three inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a T-shaped geometry to two equivalent Mg2+ and one Os2- atom. In the second H+0.50- site, H+0.50- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H+0.50- site, H+0.50- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Os2- atom.
DOI: 10.17188/1280316
title: Materials Data on Ca2AlH8S2Cl(O6F)2 by Materials Project

description: Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2-, one Cl1-, and one F1- atom to form CaClO4F octahedra that share a cornercorner with one CaClO4F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. The Ca–Cl bond length is 2.61 Å. The Ca–F bond length is 2.22 Å. Al3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.94 Å. Both Al–F bond lengths are 1.77 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S6+ atom. Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms. F1- is bonded in a linear geometry to one Ca2+ and one Al3+ atom.
DOI: 10.17188/1280317
title: Materials Data on BaMg2H8Ru by Materials Project

description: BaMg2RuH8 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ba2+ is bonded to eight H1- atoms to form BaH8 hexagonal bipyramids that share corners with four equivalent RuH6 octahedra and edges with four equivalent BaH8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. There are four shorter (2.68 Å) and four longer (2.77 Å) Ba–H bond lengths. Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are two shorter (1.97 Å) and four longer (2.12 Å) Mg–H bond lengths. Ru2+ is bonded to six H1- atoms to form RuH6 octahedra that share corners with four equivalent BaH8 hexagonal bipyramids. There is two shorter (1.69 Å) and four longer (1.71 Å) Ru–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a T-shaped geometry to two equivalent Mg2+ and one Ru2+ atom. In the second H1- site, H1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ru2+ atom.
DOI: 10.17188/1280318
title: Materials Data on LiHSO4 by Materials Project

description: LiHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1280319
title: Materials Data on SnHg2(SBr)2 by Materials Project

description: Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two S2- and three Br1- atoms. Both Hg–S bond lengths are 2.40 Å. There are two shorter (3.38 Å) and one longer (3.43 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three S2- and two equivalent Br1- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.08 Å. There are one shorter (3.46 Å) and one longer (3.56 Å) Hg–Br bond lengths. Sn2+ is bonded to two S2- and three Br1- atoms to form distorted edge-sharing SnS2Br3 square pyramids. There are one shorter (3.01 Å) and one longer (3.08 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.84–2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Hg2+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1280320
title: Materials Data on Ba2Y(Cu2O3)2 by Materials Project

description: Ba2Y(Cu2O3)2 crystallizes in the orthorhombic Cmmm 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 2.74–3.10 Å. Y3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.36 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.13 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.25+ atoms to form distorted OBa4Cu2 octahedra that share corners with four equivalent OBa4Cu2 octahedra, corners with five equivalent OBa2Cu3 trigonal bipyramids, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.25+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Cu+1.25+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with five equivalent OBa4Cu2 octahedra, corners with four equivalent OBa2Cu3 trigonal bipyramids, edges with two equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1280322
title: Materials Data on CaGe2 by Materials Project

description: CaGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ge atoms to form a mixture of distorted edge and face-sharing CaGe12 cuboctahedra. There are a spread of Ca–Ge bond distances ranging from 3.07–3.56 Å. Ge is bonded in a 2-coordinate geometry to six equivalent Ca and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.61 Å) Ge–Ge bond lengths.
DOI: 10.17188/1280323
title: Materials Data on CoH2SO5 by Materials Project

description: CoH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.06–2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280324
title: Materials Data on VH6(OF)3 by Materials Project

description: V(OF)3(H2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules and one V(OF)3 cluster. In the V(OF)3 cluster, V3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.80 Å) and two longer (1.86 Å) V–O bond length. There is one shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one F1- atom. The O–F bond length is 1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.
DOI: 10.17188/1280325
title: Materials Data on FeH2SO5 by Materials Project

description: FeH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Fe2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280326
title: Materials Data on NiH2SO5 by Materials Project

description: NiH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ni2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280327
title: Materials Data on Mg3MnH7 by Materials Project

description: Mg3MnH7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to ten H atoms. There are a spread of Mg–H bond distances ranging from 1.89–2.35 Å. Mn is bonded in an octahedral geometry to six equivalent H atoms. All Mn–H bond lengths are 1.63 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 5-coordinate geometry to four Mg and one Mn atom. In the second H site, H is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1280328
title: Materials Data on CoH12(BrO7)2 by Materials Project

description: Co(H2O)6(BrO4)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of one cobalt hexahydrate molecule and two hypobromous acid;trihydrate molecules.
DOI: 10.17188/1280329
title: Materials Data on MnGeO3 by Materials Project

description: MnGeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent MnO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.47 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five MnO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven MnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ge trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded to three Mn2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ge trigonal pyramids.
DOI: 10.17188/1280330
title: Materials Data on SbH3OF6 by Materials Project

description: H3OSbF6 is Tetraauricupride structured and crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of eight hydrogen hydrate molecules and eight SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.90 Å) and three longer (1.94 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ atom.