cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266450
title: Materials Data on NaCu4(AsO4)3 by Materials Project

description: NaCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.51–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one As5+ atom to form distorted ONa2CuAs trigonal pyramids that share corners with six ONa2CuAs trigonal pyramids and edges with three ONaCu2As trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Cu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCu2As trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two Cu2+, and one As5+ atom.
DOI: 10.17188/1266451
title: Materials Data on Cr(MoS2)2 by Materials Project

description: Cr(MoS2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six CrS6 octahedra, edges with six MoS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mo–S bond distances ranging from 2.37–2.64 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cr–S bond distances ranging from 2.45–2.51 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Cr–S bond distances ranging from 2.45–2.53 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Cr3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Cr3+ atoms.
DOI: 10.17188/1266455
title: Materials Data on Ag4HgGe2S7 by Materials Project

description: Ag4HgGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with five AgS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.60 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.68 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.66 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent HgS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.33 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one HgS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten AgS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.40 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form corner-sharing SAg2HgGe tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form distorted corner-sharing SAg2HgGe trigonal pyramids. In the third S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form corner-sharing SAg2HgGe tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Hg2+, and one Ge4+ atom to form corner-sharing SAg2HgGe tetrahedra. In the fifth S2- site, S2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SAg3Ge tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+ and two Ge4+ atoms to form corner-sharing SAg2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SAg3Ge tetrahedra.
DOI: 10.17188/1266456
title: Materials Data on CdAg4Ge2S7 by Materials Project

description: Ag4CdGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with five AgS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.67 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.61 Å. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.60 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.69 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.32 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten AgS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.40 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the second S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form distorted corner-sharing SCdAg2Ge trigonal pyramids. In the third S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the fourth S2- site, S2- is bonded to two Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the fifth S2- site, S2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SAg3Ge tetrahedra. In the sixth S2- site, S2- is bonded to two Ag1+ and two Ge4+ atoms to form corner-sharing SAg2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to three Ag1+ and one Ge4+ atom to form corner-sharing SAg3Ge tetrahedra.
DOI: 10.17188/1266457
title: Materials Data on Ba3Nb2O8 by Materials Project

description: Ba3Nb2O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.17 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Nb5+ atom.
DOI: 10.17188/1266458
title: Materials Data on BaYFe2O5 by Materials Project

description: YBaFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.17 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1266459
title: Materials Data on Ba3LiOs2O9 by Materials Project

description: LiBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Li–O bond lengths are 2.19 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.93 Å) and nine longer (2.95 Å) Ba–O bond lengths. Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.90 Å) and three longer (2.07 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Os+5.50+ atom.
DOI: 10.17188/1266460
title: Materials Data on Ba3NaOs2O9 by Materials Project

description: NaBa3Os2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Na–O bond lengths are 2.29 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent OsO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.96–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent OsO6 octahedra. There are six shorter (2.96 Å) and six longer (2.99 Å) Ba–O bond lengths. Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.89 Å) and three longer (2.07 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Os+5.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Os+5.50+ atoms.
DOI: 10.17188/1266462
title: Materials Data on Si6Cl10O7 by Materials Project

description: Si6O7Cl10 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two decachlorobicyclo[5.5.1]tridecanehexasiloxane molecules. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.62 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. The Si–Cl bond length is 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1266465
title: Materials Data on Li2ZrF6 by Materials Project

description: Li2ZrF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.57 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Zr4+ atom.
DOI: 10.17188/1266466
title: Materials Data on Cs3As by Materials Project

description: Cs3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted bent 120 degrees geometry to two equivalent As3- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.83 Å) and two longer (3.94 Å) Cs–As bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.72 Å. In the fourth Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.75 Å. As3- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.
DOI: 10.17188/1266468
title: Materials Data on Tb2H16S3O20 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