cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc248x5j
title: CCDC 1974767: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.5517/ccdc.csd.cc26p48b
title: CCDC 2046101: Experimental Crystal Structure Determination

description: Related Article: Wei-Yang Ma, Coralie Gelis, Damien Bouchet, Pascal Retailleau, Xavier Moreau, Luc Neuville, Géraldine Masson|2021|Org.Lett.|23|442|doi:10.1021/acs.orglett.0c03947
DOI: 10.17188/1689016
title: Materials Data on VMoAs2 by Materials Project

description: VMoAs2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. V4+ is bonded to six As3- atoms to form distorted VAs6 pentagonal pyramids that share corners with four equivalent VAs6 pentagonal pyramids, corners with eight equivalent MoAs6 pentagonal pyramids, edges with two equivalent VAs6 pentagonal pyramids, edges with four equivalent MoAs6 pentagonal pyramids, and faces with two equivalent VAs6 pentagonal pyramids. There are a spread of V–As bond distances ranging from 2.45–2.64 Å. Mo2+ is bonded to six As3- atoms to form distorted MoAs6 pentagonal pyramids that share corners with four equivalent MoAs6 pentagonal pyramids, corners with eight equivalent VAs6 pentagonal pyramids, edges with two equivalent MoAs6 pentagonal pyramids, edges with four equivalent VAs6 pentagonal pyramids, and faces with two equivalent MoAs6 pentagonal pyramids. There are a spread of Mo–As bond distances ranging from 2.52–2.74 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent V4+ and two equivalent Mo2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to two equivalent V4+ and four equivalent Mo2+ atoms.
DOI: 10.5517/ccdc.csd.cc25pgmz
title: CCDC 2016631: Experimental Crystal Structure Determination

description: Related Article: Wei-Yang Ma, Coralie Gelis, Damien Bouchet, Pascal Retailleau, Xavier Moreau, Luc Neuville, Géraldine Masson|2021|Org.Lett.|23|442|doi:10.1021/acs.orglett.0c03947
DOI: 10.5517/ccdc.csd.cc26gl2c
title: CCDC 2039802: Experimental Crystal Structure Determination

description: Related Article: Wei-Yang Ma, Coralie Gelis, Damien Bouchet, Pascal Retailleau, Xavier Moreau, Luc Neuville, Géraldine Masson|2021|Org.Lett.|23|442|doi:10.1021/acs.orglett.0c03947
DOI: 10.17188/1689017
title: Materials Data on Nd6Mn23 by Materials Project

description: Mn23Nd6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Nd–Mn bond distances ranging from 2.97–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Nd and nine Mn atoms to form distorted MnNd3Mn9 cuboctahedra that share corners with twelve MnNd3Mn9 cuboctahedra and faces with twelve MnNd4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.63 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.53 Å. In the third Mn site, Mn is bonded to four equivalent Nd and eight Mn atoms to form a mixture of face and corner-sharing MnNd4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.67 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Nd and ten Mn atoms. All Mn–Mn bond lengths are 2.93 Å.
DOI: 10.5517/ccdc.csd.cc26p9px
title: CCDC 2046269: Experimental Crystal Structure Determination

description: Related Article: Yujun Song, Gang Zhang|2021|Org.Lett.|23|491|doi:10.1021/acs.orglett.0c04008
DOI: 10.5517/ccdc.csd.cc26p9qy
title: CCDC 2046270: Experimental Crystal Structure Determination

description: Related Article: Yujun Song, Gang Zhang|2021|Org.Lett.|23|491|doi:10.1021/acs.orglett.0c04008
DOI: 10.17188/1689018
title: Materials Data on SrEu(PPt)2 by Materials Project

description: SrEu(PtP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form distorted SrP6 octahedra that share corners with twelve equivalent EuP6 octahedra, edges with six equivalent SrP6 octahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Sr–P bond lengths are 3.34 Å. Eu2+ is bonded to six equivalent P3- atoms to form EuP6 octahedra that share corners with twelve equivalent SrP6 octahedra, edges with six equivalent EuP6 octahedra, and faces with two equivalent SrP6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Eu–P bond lengths are 3.19 Å. Pt1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Pt–P bond lengths are 2.40 Å. P3- is bonded in a 3-coordinate geometry to three equivalent Sr2+, three equivalent Eu2+, and three equivalent Pt1+ atoms.
DOI: 10.5517/ccdc.csd.cc26pqzm
title: CCDC 2046681: Experimental Crystal Structure Determination

description: Related Article: Carolin Dusold, Corinna Weiss, Frank Hampel, Andreas Hirsch|2021|Chem.Commun.|57|583|doi:10.1039/D0CC07773A
DOI: 10.5517/ccdc.csd.cc26pr0p
title: CCDC 2046682: Experimental Crystal Structure Determination

description: Related Article: Carolin Dusold, Corinna Weiss, Frank Hampel, Andreas Hirsch|2021|Chem.Commun.|57|583|doi:10.1039/D0CC07773A
DOI: 10.17188/1689019
title: Materials Data on V3Ag2TeS6 by Materials Project

description: V3Ag2TeS6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. V4+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share corners with two equivalent TeAg6S2 hexagonal bipyramids and edges with six equivalent VS6 pentagonal pyramids. All V–S bond lengths are 2.35 Å. Ag1+ is bonded in a distorted linear geometry to three equivalent Te2- and two equivalent S2- atoms. All Ag–Te bond lengths are 3.20 Å. Both Ag–S bond lengths are 2.57 Å. Te2- is bonded to six equivalent Ag1+ and two equivalent S2- atoms to form distorted TeAg6S2 hexagonal bipyramids that share corners with six equivalent VS6 pentagonal pyramids and edges with six equivalent TeAg6S2 hexagonal bipyramids. Both Te–S bond lengths are 2.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent V4+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent V4+ and one Te2- atom.
DOI: 10.17188/1689020
title: Materials Data on Li2CuPd by Materials Project

description: Li2PdCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PdCu ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Pd and one Cu atom. The Li–Pd bond length is 2.43 Å. The Li–Cu bond length is 2.45 Å. Pd is bonded in a linear geometry to two equivalent Li atoms. Cu is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.5517/ccdc.csd.cc26q6nt
title: CCDC 2047136: Experimental Crystal Structure Determination

description: Related Article: Xiao Wang, Huimin Song, Congbin Fan, Shouzhi Pu|2021|Spectrochim.Acta,Part A|250|119373|doi:10.1016/j.saa.2020.119373
DOI: 10.5517/ccdc.csd.cc26qgs6
title: CCDC 2047388: Experimental Crystal Structure Determination

description: Related Article: Jiru Shao, Qinyuan Luo, Hongyan Bi, Sunewang R. Wang|2021|Org.Lett.|23|459|doi:10.1021/acs.orglett.0c03976
DOI: 10.5517/ccdc.csd.cc26qgt7
title: CCDC 2047389: Experimental Crystal Structure Determination

description: Related Article: Jiru Shao, Qinyuan Luo, Hongyan Bi, Sunewang R. Wang|2021|Org.Lett.|23|459|doi:10.1021/acs.orglett.0c03976
DOI: 10.5517/ccdc.csd.cc26qgv8
title: CCDC 2047390: Experimental Crystal Structure Determination

description: Related Article: Jiru Shao, Qinyuan Luo, Hongyan Bi, Sunewang R. Wang|2021|Org.Lett.|23|459|doi:10.1021/acs.orglett.0c03976
DOI: 10.5517/ccdc.csd.cc26qgw9
title: CCDC 2047391: Experimental Crystal Structure Determination

description: Related Article: Jiru Shao, Qinyuan Luo, Hongyan Bi, Sunewang R. Wang|2021|Org.Lett.|23|459|doi:10.1021/acs.orglett.0c03976
DOI: 10.5517/ccdc.csd.cc26qgxb
title: CCDC 2047392: Experimental Crystal Structure Determination

description: Related Article: Jiru Shao, Qinyuan Luo, Hongyan Bi, Sunewang R. Wang|2021|Org.Lett.|23|459|doi:10.1021/acs.orglett.0c03976
DOI: 10.5517/ccdc.csd.cc26qgyc
title: CCDC 2047393: Experimental Crystal Structure Determination

description: Related Article: Jiru Shao, Qinyuan Luo, Hongyan Bi, Sunewang R. Wang|2021|Org.Lett.|23|459|doi:10.1021/acs.orglett.0c03976
DOI: 10.17188/1689023
title: Materials Data on Dy2B6Ru by Materials Project

description: Dy2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.73–2.81 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing DyB12 cuboctahedra. There are a spread of Dy–B bond distances ranging from 2.60–2.63 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.34–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. The B–B bond length is 2.12 Å.
DOI: 10.5517/ccdc.csd.cc261c4s
title: CCDC 2027094: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.5517/ccdc.csd.cc261c5t
title: CCDC 2027095: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.17188/1689024
title: Materials Data on KLa5V2O13 by Materials Project

description: KLa5O5(VO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (2.93 Å) K–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three VO4 tetrahedra, and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.37–2.70 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three VO4 tetrahedra, and edges with three LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.38–2.76 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.69 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.76 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one La3+, and one V5+ atom.
DOI: 10.5517/ccdc.csd.cc261c2q
title: CCDC 2027092: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.5517/ccdc.csd.cc261c1p
title: CCDC 2027091: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.17188/1689025
title: Materials Data on Cr2O5F2 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: 10.5517/ccdc.csd.cc26sf9r
title: CCDC 2049264: Experimental Crystal Structure Determination

description: Related Article: Lucia Pazderová, Tomáš David, Jan Kotek, Vojtěch Kubíček, Petr Hermann|2021|Polyhedron|196|114994|doi:10.1016/j.poly.2020.114994
DOI: 10.17188/1689026
title: Materials Data on Ce3Dy by Materials Project

description: DyCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Ce atoms to form DyCe12 cuboctahedra that share corners with twelve equivalent DyCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Dy4 cuboctahedra, faces with six equivalent DyCe12 cuboctahedra, and faces with twelve equivalent CeCe8Dy4 cuboctahedra. All Dy–Ce bond lengths are 3.44 Å. Ce is bonded to four equivalent Dy and eight equivalent Ce atoms to form CeCe8Dy4 cuboctahedra that share corners with twelve equivalent CeCe8Dy4 cuboctahedra, edges with eight equivalent DyCe12 cuboctahedra, edges with sixteen equivalent CeCe8Dy4 cuboctahedra, faces with four equivalent DyCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Dy4 cuboctahedra. All Ce–Ce bond lengths are 3.44 Å.
DOI: 10.5517/ccdc.csd.cc268fjg
title: CCDC 2033895: Experimental Crystal Structure Determination

description: Related Article: Ya-Jie Shi, Lin-Lin Chen, Ying Liu, Ying-Ying Wu, Ya-Min Li, Dong-Bin Dang, Yan Bai|2021|Inorg.Chem.|60|1264|doi:10.1021/acs.inorgchem.0c03433
DOI: 10.5517/ccdc.csd.cc268fkh
title: CCDC 2033896: Experimental Crystal Structure Determination

description: Related Article: Ya-Jie Shi, Lin-Lin Chen, Ying Liu, Ying-Ying Wu, Ya-Min Li, Dong-Bin Dang, Yan Bai|2021|Inorg.Chem.|60|1264|doi:10.1021/acs.inorgchem.0c03433
DOI: 10.17188/1689027
title: Materials Data on Sm2VCo16 by Materials Project

description: Sm2VCo16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.99–3.25 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to one V and eighteen Co atoms. The Sm–V bond length is 3.17 Å. There are a spread of Sm–Co bond distances ranging from 2.98–3.29 Å. V is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of V–Co bond distances ranging from 2.28–2.67 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three Sm, one V, and eight Co atoms to form a mixture of corner, edge, and face-sharing CoSm3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.57 Å. In the second Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of corner, edge, and face-sharing CoSm3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the third Co site, Co is bonded to two Sm, one V, and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoSm2VCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.68 Å. In the fourth Co site, Co is bonded to two Sm, one V, and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoSm2VCo9 cuboctahedra. The Co–Co bond length is 2.57 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one Sm, one V, and twelve Co atoms.
DOI: 10.17188/1689028
title: Materials Data on LiV2F9 by Materials Project

description: LiV2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Li–F bond lengths. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.
DOI: 10.17188/1689031
title: Materials Data on InSiO3 by Materials Project

description: InSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In2+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All In–O bond lengths are 2.59 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.83 Å. O2- is bonded in a distorted linear geometry to four equivalent In2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1689032
title: Materials Data on MgV8O24 by Materials Project

description: MgV8O24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.12 Å) Mg–O bond lengths. There are four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.14 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.64–1.84 Å. In the third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.60–2.51 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a linear geometry to one Mg and one V atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three V atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two V atoms.
DOI: 10.17188/1689035
title: Materials Data on OsBr3N5O by Materials Project

description: OsN5OBr2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and two OsN5OBr2 sheets oriented in the (0, 0, 1) direction. In each OsN5OBr2 sheet, Os8+ is bonded in a square pyramidal geometry to five N3- atoms. There is one shorter (1.83 Å) and four longer (1.96 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Os8+ and two equivalent Br3+ atoms. Both N–Br bond lengths are 2.21 Å. O2- is bonded in a single-bond geometry to one N3- atom. Br3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms.
DOI: 10.17188/1689036
title: Materials Data on LiMnPO4 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