cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715449
title: Materials Data on VBiO4 by Materials Project

description: BiVO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.70 Å) and two longer (1.80 Å) V–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1715450
title: Materials Data on V2O5 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: 10.17188/1715451
title: Materials Data on CaV4O6 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: 10.17188/1715452
title: Materials Data on La2CoSb4 by Materials Project

description: La2CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of La–Sb bond distances ranging from 3.36–3.48 Å. Co2+ is bonded to four equivalent Sb2- atoms to form distorted corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.50 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent La3+ and two equivalent Co2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å.
DOI: 10.17188/1715453
title: Materials Data on Li3MnV(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: 10.17188/1715454
title: Materials Data on Cs6Ge2O7 by Materials Project

description: Cs6Ge2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.28 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.87 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom.
DOI: 10.17188/1715455
title: Materials Data on CsPdCl3 by Materials Project

description: CsPdCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight PdCl6 octahedra. All Cs–Cl bond lengths are 3.58 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.54 Å. In the second Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.52 Å. Cl1- is bonded to four equivalent Cs1+ and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1715456
title: Materials Data on Ac2ZnIn by Materials Project

description: Ac2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Ac–Zn bond lengths are 3.49 Å. All Ac–In bond lengths are 3.49 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1715458
title: Materials Data on Er3Al3Cr2O12 by Materials Project

description: Er3Cr2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.44 Å) Er–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Cr–O bond lengths are 2.03 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Cr3+, and one Al3+ atom.
DOI: 10.17188/1715459
title: Materials Data on Dy3Te3N by Materials Project

description: Dy3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Dy–N bond lengths. There are a spread of Dy–Te bond distances ranging from 3.20–3.39 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Dy–N bond length is 2.22 Å. There are a spread of Dy–Te bond distances ranging from 3.03–3.23 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Dy–N bond length is 2.22 Å. There are a spread of Dy–Te bond distances ranging from 3.06–3.31 Å. N3- is bonded to four Dy3+ atoms to form edge-sharing NDy4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.
DOI: 10.17188/1715460
title: Materials Data on Nd6Cd(SiS7)2 by Materials Project

description: Nd6Cd(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.08 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.07 Å. Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.68 Å) and three longer (2.75 Å) Cd–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cd2+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom.
DOI: 10.17188/1715461
title: Materials Data on ZnBr6 by Materials Project

description: ZnBr4(Br)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two ZnBr4 clusters. In each ZnBr4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br atoms. All Zn–Br bond lengths are 2.45 Å. Br is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1715462
title: Materials Data on KAlH3 by Materials Project

description: KAlH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent H atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with eight equivalent AlH6 octahedra. All K–H bond lengths are 2.82 Å. Al is bonded to six equivalent H atoms to form AlH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.99 Å. H is bonded to four equivalent K and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing HK4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1715463
title: Materials Data on Ti2ZnW by Materials Project

description: Ti2WZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2WZn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one W and one Zn atom. The Ti–W bond length is 2.20 Å. The Ti–Zn bond length is 2.82 Å. W is bonded in a linear geometry to two equivalent Ti atoms. Zn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1715464
title: Materials Data on CeTmMg2 by Materials Project

description: Mg2TmCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ce atoms. All Mg–Tm bond lengths are 3.31 Å. All Mg–Ce bond lengths are 3.31 Å. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1715465
title: Materials Data on Sr2GdCr(CuO4)2 by Materials Project

description: Sr2GdCr(CuO4)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–3.09 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There is four shorter (1.92 Å) and two longer (1.93 Å) Cr–O bond length. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CrO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.04 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cr6+, and one Cu+1.50+ atom to form a mixture of distorted corner and edge-sharing OSr4CrCu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cr6+ atoms.
DOI: 10.17188/1715466
title: Materials Data on Si by Materials Project

description: Si is Theoretical Carbon Structure-like structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are four inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1715467
title: Materials Data on Sr8Cr3N8 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: 10.17188/1715468
title: Materials Data on Ti2FeB6(Os2Rh)3 by Materials Project

description: Ti2FeB6(Os2Rh)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 2-coordinate geometry to eight Os2- and four B1- atoms. There are a spread of Ti–Os bond distances ranging from 2.76–2.82 Å. There are a spread of Ti–B bond distances ranging from 2.36–2.67 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.74 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to four equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.73 Å. There are two shorter (2.21 Å) and one longer (2.42 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 3-coordinate geometry to two equivalent Ti3+, two equivalent Rh3+, and three B1- atoms. Both Os–Rh bond lengths are 2.71 Å. There are two shorter (2.21 Å) and one longer (2.40 Å) Os–B bond lengths. Fe3+ is bonded in a distorted L-shaped geometry to four B1- atoms. There are two shorter (2.09 Å) and two longer (2.71 Å) Fe–B bond lengths. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six B1- atoms. There are two shorter (2.21 Å) and four longer (2.31 Å) Rh–B bond lengths. In the second Rh3+ site, Rh3+ is bonded in a 10-coordinate geometry to four Os2- and six B1- atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.45 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, six Os2-, and one Fe3+ atom. In the second B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Os2-, two equivalent Fe3+, four equivalent Rh3+, and one B1- atom. The B–B bond length is 2.07 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to two equivalent Ti3+, two Os2-, four Rh3+, and one B1- atom. The B–B bond length is 1.89 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to six Rh3+ and three B1- atoms.
DOI: 10.17188/1715469
title: Materials Data on ThGeTe by Materials Project

description: ThGeTe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Te atoms. All Th–Ge bond lengths are 3.10 Å. There are four shorter (3.22 Å) and one longer (3.46 Å) Th–Te bond lengths. Ge is bonded in a distorted square co-planar geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.99 Å. Te is bonded in a 5-coordinate geometry to five equivalent Th atoms.
DOI: 10.17188/1715470
title: Materials Data on RbErP2O7 by Materials Project

description: RbErP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.56 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.19–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–50°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1715471
title: Materials Data on GdPb3 by Materials Project

description: GdPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Pb atoms to form a mixture of face and corner-sharing GdPb12 cuboctahedra. All Gd–Pb bond lengths are 3.48 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Gd atoms.
DOI: 10.17188/1715472
title: Materials Data on CeV2O2 by Materials Project

description: CeV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight CeV2O2 clusters. Ce is bonded in a linear geometry to two equivalent O atoms. Both Ce–O bond lengths are 2.10 Å. V is bonded in a single-bond geometry to one O atom. The V–O bond length is 1.90 Å. O is bonded in a bent 150 degrees geometry to one Ce and one V atom.
DOI: 10.17188/1715473
title: Materials Data on Na2SeO9 by Materials Project

description: Na2SeO9 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the second Na site, Na is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.40 Å) and two longer (2.44 Å) Na–O bond lengths. Se is bonded in a water-like geometry to four O atoms. There are two shorter (1.68 Å) and two longer (2.58 Å) Se–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Se and one O atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom.
DOI: 10.17188/1715474
title: Materials Data on Li2Mn(NiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1715475
title: Materials Data on CuPbF6 by Materials Project

description: CuPbF4F2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrofluoric acid molecules and one CuPbF4 ribbon oriented in the (1, 1, 1) direction. In the CuPbF4 ribbon, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–F bond length. Pb4+ is bonded in a linear geometry to two equivalent F1- atoms. Both Pb–F bond lengths are 1.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one Pb4+ atom.
DOI: 10.17188/1715476
title: Materials Data on CsTlCuF6 by Materials Project

description: CsCuTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.22–3.47 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are two shorter (1.96 Å) and four longer (2.06 Å) Cu–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with two equivalent TlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.18 Å) and two longer (2.27 Å) Tl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Tl3+ atom.