cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204304
title: Materials Data on AsCl3O by Materials Project

description: AsOCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two AsOCl3 clusters. As5+ is bonded to two equivalent O2- and three Cl1- atoms to form edge-sharing AsCl3O2 trigonal bipyramids. There is one shorter (1.77 Å) and one longer (1.93 Å) As–O bond length. There are a spread of As–Cl bond distances ranging from 2.16–2.22 Å. O2- is bonded in a water-like geometry to two equivalent As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1204305
title: Materials Data on SnCl4 by Materials Project

description: SnCl4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tin tetrachloride molecules. Sn4+ is bonded in a tetrahedral geometry to four Cl1- atoms. All Sn–Cl bond lengths are 2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1204306
title: Materials Data on LiAuC2 by Materials Project

description: LiAuC2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent C atoms. All Li–C bond lengths are 2.32 Å. Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a 1-coordinate geometry to three equivalent Li1+, one Au1-, and one C atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1204307
title: Materials Data on Li2MgTl by Materials Project

description: Li2MgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Li–Mg bond lengths are 2.94 Å. All Li–Tl bond lengths are 2.94 Å. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1204308
title: Materials Data on Ir(Cl2F3)2 by Materials Project

description: IrF6(Cl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorine molecules and two IrF6 clusters. In each IrF6 cluster, Ir is bonded in an octahedral geometry to six F atoms. There is four shorter (1.89 Å) and two longer (1.90 Å) Ir–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.
DOI: 10.17188/1204310
title: Materials Data on Rb2CdCl4 by Materials Project

description: Rb2CdCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.77 Å. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.62 Å) and four longer (2.66 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cd2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cd2+ atom to form distorted ClRb5Cd octahedra that share corners with seventeen ClRb4Cd2 octahedra, edges with eight equivalent ClRb5Cd octahedra, and faces with four equivalent ClRb4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1204311
title: Materials Data on K2ReH9 by Materials Project

description: K2ReH9 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten H+0.56- atoms. There are eight shorter (2.70 Å) and two longer (2.92 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to fourteen H+0.56- atoms. There are a spread of K–H bond distances ranging from 2.92–3.06 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.69 Å) and six longer (1.71 Å) Re–H bond length. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a 1-coordinate geometry to three K1+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent K1+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a 4-coordinate geometry to three K1+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent K1+ and one Re3+ atom.
DOI: 10.17188/1204312
title: Materials Data on Re2PCl13 by Materials Project

description: Re2Cl9PCl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two Re2Cl9 clusters. In each Re2Cl9 cluster, there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.32–2.44 Å. In the second Re4+ site, Re4+ is bonded to six Cl1- atoms to form face-sharing ReCl6 octahedra. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom.
DOI: 10.17188/1204313
title: Materials Data on Li2GaRh by Materials Project

description: Li2RhGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. All Li–Ga bond lengths are 2.60 Å. In the second Li site, Li is bonded to four equivalent Rh atoms to form distorted corner-sharing LiRh4 tetrahedra. All Li–Rh bond lengths are 2.60 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.60 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Rh atoms.
DOI: 10.17188/1204314
title: Materials Data on Sm2SCl4 by Materials Project

description: Sm2SCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six Cl1- atoms. Both Sm–S bond lengths are 2.80 Å. There are a spread of Sm–Cl bond distances ranging from 2.79–3.23 Å. S2- is bonded to four equivalent Sm3+ atoms to form distorted edge-sharing SSm4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.
DOI: 10.17188/1204315
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca3SiBr2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- and two equivalent Br1- atoms to form CaSi4Br2 octahedra that share corners with four equivalent CaSi4Br2 octahedra, corners with two equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 3.03 Å. Both Ca–Br bond lengths are 3.55 Å. In the second Ca2+ site, Ca2+ is bonded to one Si4- and five equivalent Br1- atoms to form distorted CaSiBr5 pentagonal pyramids that share a cornercorner with one CaSi4Br2 octahedra, corners with five equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. The Ca–Si bond length is 2.76 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Ca–Br bond lengths. Si4- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.
DOI: 10.17188/1204316
title: Materials Data on CsPdCl3 by Materials Project

description: CsPdCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–3.91 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pd2+ atom.
DOI: 10.17188/1204317
title: Materials Data on Rb3PbCl5 by Materials Project

description: Rb3PbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.26–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.50 Å. Pb2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.73–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Pb2+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb5Pb octahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pb2+ atom.
DOI: 10.17188/1204318
title: Materials Data on ZnNi10P3 by Materials Project

description: Ni10ZnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to one Ni and three equivalent P atoms. The Ni–Ni bond length is 2.27 Å. All Ni–P bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent P atoms. Both Ni–Zn bond lengths are 2.84 Å. Both Ni–P bond lengths are 2.21 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to one Zn and three P atoms. The Ni–Zn bond length is 2.50 Å. There are two shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to two Zn and two equivalent P atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Ni–Zn bond lengths. Both Ni–P bond lengths are 2.26 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one Zn and three P atoms. The Ni–Zn bond length is 2.58 Å. There are one shorter (2.25 Å) and two longer (2.26 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to one Zn and three equivalent P atoms to form distorted corner-sharing NiZnP3 tetrahedra. The Ni–Zn bond length is 2.45 Å. All Ni–P bond lengths are 2.39 Å. In the seventh Ni site, Ni is bonded to one Zn and three equivalent P atoms to form distorted corner-sharing NiZnP3 tetrahedra. The Ni–Zn bond length is 2.37 Å. All Ni–P bond lengths are 2.34 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to fourteen Ni atoms. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.
DOI: 10.17188/1204319
title: Materials Data on Ni10SnP3 by Materials Project

description: Ni10SnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. All Ni–P bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Sn and two equivalent P atoms. Both Ni–Sn bond lengths are 2.87 Å. Both Ni–P bond lengths are 2.25 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.51 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, two Sn, and two equivalent P atoms. The Ni–Ni bond length is 2.78 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.29 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.72 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.27 Å) and one longer (2.31 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to nine Ni, one Sn, and three equivalent P atoms. The Ni–Sn bond length is 2.54 Å. All Ni–P bond lengths are 2.40 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Sn and three equivalent P atoms. The Ni–Sn bond length is 2.45 Å. All Ni–P bond lengths are 2.36 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ni atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to fourteen Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.
DOI: 10.17188/1204320
title: Materials Data on Pr(ClO4)3 by Materials Project

description: Pr(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.50 Å) and three longer (2.57 Å) Pr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1204321
title: Materials Data on Er(ClO4)3 by Materials Project

description: Er(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.34 Å) and three longer (2.55 Å) Er–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1204322
title: Materials Data on Tl2PdCl4 by Materials Project

description: PdTl2Cl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Tl–Cl bond lengths are 3.37 Å. Cl1- is bonded to one Pd2+ and four equivalent Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing ClTl4Pd square pyramids.
DOI: 10.17188/1204323
title: Materials Data on Th2AuF11 by Materials Project

description: Th2AuF11 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.33–2.59 Å. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Au3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1204324
title: Materials Data on LiSb3O8 by Materials Project

description: LiSb3O8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six SbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1204326
title: Materials Data on Y2B3C2 by Materials Project

description: Y2B3C2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Y2B3C2 sheets oriented in the (0, 1, 0) direction. Y is bonded in a 4-coordinate geometry to four equivalent C atoms. All Y–C bond lengths are 2.53 Å. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. C is bonded in a distorted linear geometry to four equivalent Y and two B atoms.
DOI: 10.17188/1204327
title: Materials Data on Tl2Au4S3 by Materials Project

description: Au4Tl2S3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both Au–Tl bond lengths are 3.36 Å. Both Au–S bond lengths are 2.36 Å. In the second Au1+ site, Au1+ is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two S2- atoms. Both Au–Tl bond lengths are 3.21 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Au–S bond lengths. Tl1+ is bonded in a 1-coordinate geometry to four Au1+, one Tl1+, and six S2- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–S bond distances ranging from 2.98–3.89 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Au1+ and four equivalent Tl1+ atoms to form distorted edge-sharing STl4Au2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Au1+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1204328
title: Materials Data on Mo9Se11 by Materials Project

description: Mo9Se11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the second Mo+2.44+ site, Mo+2.44+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.69 Å. In the third Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the fourth Mo+2.44+ site, Mo+2.44+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.60 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.44+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.44+ atoms.