cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708077
title: Materials Data on CrH5O4 by Materials Project

description: Cr(OH)3.H2O crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr(OH)3.H2O sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Cr3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.
DOI: 10.17188/1708078
title: Materials Data on Ti5Mn3O16 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: 10.17188/1708079
title: Materials Data on Fe3Ge2 by Materials Project

description: Fe3Ge2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe and five equivalent Ge atoms. All Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Ge bond distances ranging from 2.44–2.46 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six equivalent Ge atoms to form face-sharing FeFe6Ge6 cuboctahedra. All Fe–Ge bond lengths are 2.83 Å. Ge is bonded in a 5-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1708080
title: Materials Data on PrVO4 by Materials Project

description: PrVO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.95 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one V5+ atom.
DOI: 10.17188/1708083
title: Materials Data on Sr5CaAl2(O4F)2 by Materials Project

description: Sr5CaAl2(O4F)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.81–2.88 Å. Both Sr–F bond lengths are 2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.46 Å) and four longer (2.66 Å) Sr–O bond lengths. Both Sr–F bond lengths are 2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. Both Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are two shorter (2.36 Å) and four longer (2.70 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
DOI: 10.17188/1708084
title: Materials Data on Sr2GdTa(CuO4)2 by Materials Project

description: Sr2GdTa(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.81–3.07 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.46 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ta–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.25 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1708085
title: Materials Data on LiVF5 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: 10.17188/1708086
title: Materials Data on Ba2LuIrO6 by Materials Project

description: Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.02 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. All Lu–O bond lengths are 2.18 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–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 Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom.
DOI: 10.17188/1708087
title: Materials Data on TbPd by Materials Project

description: TbPd is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Tb–Pd bond distances ranging from 2.88–3.05 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent Tb atoms.
DOI: 10.17188/1708088
title: Materials Data on CsCa(PO3)3 by Materials Project

description: CsCaP3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.68 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 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 two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ca2+, and one P5+ atom.
DOI: 10.17188/1708089
title: Materials Data on Tb12Ni6Pb by Materials Project

description: Tb12Ni6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to four equivalent Ni and one Pb atom. There are a spread of Tb–Ni bond distances ranging from 2.65–3.50 Å. The Tb–Pb bond length is 3.48 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent Tb and one Ni atom. The Ni–Ni bond length is 2.38 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Tb atoms.
DOI: 10.17188/1708090
title: Materials Data on Ba3Mo3N5 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: 10.17188/1708092
title: Materials Data on Li2CrSiO4 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: 10.17188/1708093
title: Materials Data on DyN3O10 by Materials Project

description: DyN3O10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one DyN3O10 ribbon oriented in the (0, 1, 0) direction. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.49 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Dy atom. In the second O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Dy and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Dy and one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1708094
title: Materials Data on Ta5N10Cl17 by Materials Project

description: Ta5N10Cl17 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N+0.80- and four Cl1- atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ta–N bond lengths are 2.11 Å. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to four equivalent N+0.80- and one Cl1- atom. All Ta–N bond lengths are 2.08 Å. The Ta–Cl bond length is 2.37 Å. There are three inequivalent N+0.80- sites. In the first N+0.80- site, N+0.80- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N+0.80- site, N+0.80- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.23–3.34 Å. In the third N+0.80- site, N+0.80- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and three N+0.80- atoms.
DOI: 10.17188/1708095
title: Materials Data on Ge by Materials Project

description: Ge is beta Sn structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ge is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.68–3.08 Å.
DOI: 10.17188/1708097
title: Materials Data on Ta2Mo2O5 by Materials Project

description: TaTaMo2O5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one tantalum molecule and one TaMo2O5 sheet oriented in the (0, 0, 1) direction. In the TaMo2O5 sheet, Ta3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing TaO12 cuboctahedra. There are eight shorter (2.31 Å) and four longer (2.44 Å) Ta–O bond lengths. Mo2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta3+ and two equivalent Mo2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Ta3+ atoms.
DOI: 10.17188/1708098
title: Materials Data on MgNb3 by Materials Project

description: MgNb3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Nb atoms to form distorted MgNb12 cuboctahedra that share corners with four equivalent MgNb12 cuboctahedra, corners with eight equivalent NbMg4Nb8 cuboctahedra, edges with eight equivalent MgNb12 cuboctahedra, faces with four equivalent MgNb12 cuboctahedra, and faces with six equivalent NbMg4Nb8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (3.16 Å) Mg–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Mg and eight equivalent Nb atoms to form NbMg4Nb8 cuboctahedra that share corners with four equivalent NbMg4Nb8 cuboctahedra, corners with eight equivalent MgNb12 cuboctahedra, edges with eight equivalent NbMg4Nb8 cuboctahedra, faces with four equivalent NbMg4Nb8 cuboctahedra, and faces with six equivalent MgNb12 cuboctahedra. All Nb–Nb bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent Nb atoms.
DOI: 10.17188/1708099
title: Materials Data on YbPr3 by Materials Project

description: YbPr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Pr atoms to form YbPr12 cuboctahedra that share corners with six equivalent YbPr12 cuboctahedra, corners with twelve PrYb4Pr8 cuboctahedra, edges with eighteen PrYb4Pr8 cuboctahedra, faces with eight equivalent YbPr12 cuboctahedra, and faces with twelve PrYb4Pr8 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.74 Å) Yb–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Yb and eight Pr atoms to form PrYb4Pr8 cuboctahedra that share corners with four equivalent YbPr12 cuboctahedra, corners with fourteen PrYb4Pr8 cuboctahedra, edges with six equivalent YbPr12 cuboctahedra, edges with twelve PrYb4Pr8 cuboctahedra, faces with four equivalent YbPr12 cuboctahedra, and faces with sixteen PrYb4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.78 Å. In the second Pr site, Pr is bonded to four equivalent Yb and eight Pr atoms to form PrYb4Pr8 cuboctahedra that share corners with four equivalent YbPr12 cuboctahedra, corners with fourteen PrYb4Pr8 cuboctahedra, edges with six equivalent YbPr12 cuboctahedra, edges with twelve PrYb4Pr8 cuboctahedra, faces with four equivalent YbPr12 cuboctahedra, and faces with sixteen PrYb4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.70–3.78 Å.
DOI: 10.17188/1708100
title: Materials Data on MnB4Mo3 by Materials Project

description: Mo3MnB4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.50 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.44 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.43 Å. Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.22–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo+3.33+, one Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms.
DOI: 10.17188/1708101
title: Materials Data on SrAsAu by Materials Project

description: SrAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing SrAs6Au6 cuboctahedra. All Sr–Au bond lengths are 3.39 Å. All Sr–As bond lengths are 3.39 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.62 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Sr2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1708102
title: Materials Data on Li4Ti3V3(SbO8)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: 10.17188/1708103
title: Materials Data on LiVOF3 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: 10.17188/1708104
title: Materials Data on Sr2LiGa by Materials Project

description: LiSr2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Ga ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.56 Å. Sr is bonded in a distorted linear geometry to one Li and one Ga atom. The Sr–Ga bond length is 3.15 Å. Ga is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1708105
title: Materials Data on Mn2O5 by Materials Project

description: Mn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn5+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.77–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mn5+ atoms.
DOI: 10.17188/1708107
title: Materials Data on H8C2SBrNO by Materials Project

description: C2NH8SOBr is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight (amino-hydroxy-methyl-$l^{4}-sulfanyl)methane molecules and eight hydrobromic acid molecules.