cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698573
title: Materials Data on CaTiMo(PO4)3 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.cc27054l
title: CCDC 2055738: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Markus Kreye, Marc D. Walter|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc27055m
title: CCDC 2055739: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Markus Kreye, Marc D. Walter|2021|CSD Communication|||
DOI: 10.17188/1698574
title: Materials Data on Li11Mn12(BO3)12 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.cc27056n
title: CCDC 2055740: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Markus Kreye, Marc D. Walter|2021|CSD Communication|||
DOI: 10.17188/1698575
title: Materials Data on LiH2IO by Materials Project

description: LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. Both Li–O bond lengths are 2.12 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. Both Li–O bond lengths are 2.10 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–I bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.
DOI: 10.17188/1698576
title: Materials Data on LiV2(PO4)3 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: 10.17188/1698578
title: Materials Data on Eu(BH4)2 by Materials Project

description: Eu(BH4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Eu2+ is bonded in a 2-coordinate geometry to ten H+0.50+ atoms. There are a spread of Eu–H bond distances ranging from 2.44–2.69 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Eu2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Eu2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Eu2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Eu2+ and one B3- atom.
DOI: 10.17188/1698579
title: Materials Data on Cs4Os2Cl10O by Materials Project

description: Cs4Os2OCl10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.69 Å. Os4+ is bonded to one O2- and five Cl1- atoms to form corner-sharing OsCl5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Os–O bond length is 1.82 Å. There are a spread of Os–Cl bond distances ranging from 2.37–2.41 Å. O2- is bonded in a linear geometry to two equivalent Os4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Os4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Os4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Os4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Os4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Os4+ atom.
DOI: 10.17188/1698580
title: Materials Data on Sr2CoSbO6 by Materials Project

description: Sr2CoSbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.27 Å. Co3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Co–O bond length. Sb5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Co3+, and one Sb5+ atom.
DOI: 10.17188/1698581
title: Materials Data on Y3Au2 by Materials Project

description: Y3Au2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a square co-planar geometry to four equivalent Au atoms. All Y–Au bond lengths are 3.20 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (3.04 Å) and four longer (3.09 Å) Y–Au bond lengths. Au is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1698582
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.83 Å. All Ca–Mg bond lengths are 3.64 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of edge and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1698583
title: Materials Data on MnAu4 by Materials Project

description: Au4Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms. All Mn–Au bond lengths are 2.72 Å. There are two inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Mn2+ and three equivalent Au+0.50- atoms. All Au–Au bond lengths are 2.96 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of face, edge, and corner-sharing AuAu12 cuboctahedra. There are three shorter (2.96 Å) and six longer (3.00 Å) Au–Au bond lengths.
DOI: 10.17188/1698587
title: Materials Data on LiPu3 by Materials Project

description: LiPu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to fourteen Pu atoms. There are eight shorter (2.87 Å) and six longer (3.32 Å) Li–Pu bond lengths. There are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pu atoms. All Pu–Pu bond lengths are 2.87 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pu atoms.
DOI: 10.17188/1698588
title: Materials Data on YSeF by Materials Project

description: YSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to four equivalent Se2- and three equivalent F1- atoms to form a mixture of distorted corner and edge-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.83–2.97 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. Se2- is bonded in a 4-coordinate geometry to four equivalent Y3+ atoms. F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1698589
title: Materials Data on Eu6WO12 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: 10.17188/1698590
title: Materials Data on Na2LiAuF6 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: 10.17188/1698591
title: Materials Data on Pr3(TaN3)2 by Materials Project

description: Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.65 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.06 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ta+4.50+ atom.
DOI: 10.17188/1698592
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted L-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.26 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. In the sixth Mg2+ site, Mg2+ is bonded in a water-like geometry to two Si4- atoms. There are one shorter (2.79 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the seventh Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.94 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to six Mg2+ and two Si4- atoms. The Si–Si bond length is 2.42 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom.
DOI: 10.17188/1698593
title: Materials Data on Rb3SbF6 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: 10.17188/1698594
title: Materials Data on K2Se4O by Materials Project

description: K2Se4O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two K2Se4O sheets oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to two equivalent Se and one O2- atom. There are one shorter (3.29 Å) and one longer (3.34 Å) K–Se bond lengths. The K–O bond length is 2.73 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to two equivalent Se and one O2- atom. There are one shorter (3.30 Å) and one longer (3.31 Å) K–Se bond lengths. The K–O bond length is 2.60 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.39 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to four K1+ and one Se atom. In the fourth Se site, Se is bonded in a single-bond geometry to one Se and one O2- atom. The Se–O bond length is 1.75 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se atom.
DOI: 10.17188/1698595
title: Materials Data on Zr3(Sn2Sb)2 by Materials Project

description: Zr3(Sn2Sb)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six Sn and four equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Sb bond distances ranging from 3.01–3.24 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to eight Sn and two equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.24 Å. Both Zr–Sb bond lengths are 3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.26 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, one Sn, and four equivalent Sb atoms. There are a spread of Sn–Sb bond distances ranging from 3.05–3.24 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, three equivalent Sn, and two equivalent Sb atoms. Both Sn–Sb bond lengths are 3.05 Å. Sb is bonded in a 10-coordinate geometry to five Zr and five Sn atoms.
DOI: 10.17188/1698598
title: Materials Data on Re3PbSe6 by Materials Project

description: Re3PbSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.64 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fourth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the fifth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. In the sixth Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.78–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.91–3.63 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re+3.33+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re+3.33+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Re+3.33+ and two Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+ and two Pb2+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Pb2+ atom.
DOI: 10.17188/1698599
title: Materials Data on Zn3Cu3(TeO6)2 by Materials Project

description: Cu3Zn3(TeO6)2 is Hausmannite-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Cu–O bond distances ranging from 1.94–2.39 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 2.05–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is three shorter (1.97 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+, two equivalent Zn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu2+, one Zn2+, and one Te6+ atom.
DOI: 10.17188/1698601
title: Materials Data on WN2(OF2)2 by Materials Project

description: W(OF2)2N2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and two W(OF2)2 clusters. In each W(OF2)2 cluster, W6+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four F1- atoms. Both W–O bond lengths are 1.91 Å. All W–F bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1698602
title: Materials Data on CsPtBr3 by Materials Project

description: CsPtBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.53–4.29 Å. Pt2+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pt–Br bond distances ranging from 2.43–2.59 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Cs1+ and one Pt2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Pt2+ atom. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1698604
title: Materials Data on RbGd(MoO4)2 by Materials Project

description: RbGd(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.04 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.61 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom.