cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738236
title: Materials Data on UCO6 by Materials Project

description: UO4CO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight carbon dioxide molecules and four UO4 ribbons oriented in the (0, 1, 0) direction. In each UO4 ribbon, U is bonded to five O atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.27 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent U atoms.
DOI: 10.17188/1738237
title: Materials Data on Li2MnO2F 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: 10.17188/1738238
title: Materials Data on BaPrFeCuO5 by Materials Project

description: PrBaCuFeO5.00 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (2.05 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.99 Å) and one longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCu octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1738239
title: Materials Data on Y3Pu by Materials Project

description: PuY3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Y atoms to form PuY12 cuboctahedra that share corners with six equivalent PuY12 cuboctahedra, corners with twelve equivalent YY8Pu4 cuboctahedra, edges with eighteen equivalent YY8Pu4 cuboctahedra, faces with eight equivalent PuY12 cuboctahedra, and faces with twelve equivalent YY8Pu4 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.60 Å) Pu–Y bond lengths. Y is bonded to four equivalent Pu and eight equivalent Y atoms to form YY8Pu4 cuboctahedra that share corners with four equivalent PuY12 cuboctahedra, corners with fourteen equivalent YY8Pu4 cuboctahedra, edges with six equivalent PuY12 cuboctahedra, edges with twelve equivalent YY8Pu4 cuboctahedra, faces with four equivalent PuY12 cuboctahedra, and faces with sixteen equivalent YY8Pu4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.45–3.64 Å.
DOI: 10.17188/1738240
title: Materials Data on Sr3TaCoO7 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: 10.17188/1738241
title: Materials Data on K3Zn by Materials Project

description: (K)3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of one K framework and four zinc molecules. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four equivalent K atoms. All K–K bond lengths are 4.06 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1738242
title: Materials Data on Sr3MnFeO7 by Materials Project

description: Sr3MnFeO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.76 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.77 Å) Sr–O bond lengths. Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Sr and one Fe atom to form distorted OSr5Fe octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five Sr and one Mn atom to form distorted OSr5Mn octahedra that share corners with seventeen OSr4MnFe octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to four Sr and two equivalent Mn atoms to form distorted OSr4Mn2 octahedra that share corners with eighteen OSr5Fe octahedra, edges with three OSr4Fe2 octahedra, and faces with eight OSr4MnFe octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four equivalent Sr, one Mn, and one Fe atom to form distorted OSr4MnFe octahedra that share corners with twenty-two OSr5Fe octahedra, edges with four equivalent OSr4MnFe octahedra, and faces with eight OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1738243
title: Materials Data on La3SmCr4O12 by Materials Project

description: SmLa3Cr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sm3+, one La3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, one La3+, and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Cr3+ atoms.
DOI: 10.17188/1738244
title: Materials Data on ScIn3P4 by Materials Project

description: ScIn3P4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent P3- atoms to form ScP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight equivalent InP4 tetrahedra. All Sc–P bond lengths are 2.57 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight InP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) In–P bond lengths. In the second In3+ site, In3+ is bonded to four equivalent P3- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four In3+ atoms to form corner-sharing PIn4 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Sc3+ and two equivalent In3+ atoms to form corner-sharing PSc2In2 tetrahedra.
DOI: 10.17188/1738245
title: Materials Data on K2VOF4 by Materials Project

description: K2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.86 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.74–3.10 Å. V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom.
DOI: 10.17188/1738246
title: Materials Data on Mn4NO8 by Materials Project

description: Mn4NO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn+4.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. N3- is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All N–O bond lengths are 2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn+4.75+ and two equivalent N3- atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+4.75+ atoms.
DOI: 10.17188/1738247
title: Materials Data on Sm3Mg2CrS8 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: 10.17188/1738248
title: Materials Data on CaSeO4 by Materials Project

description: CaSeO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.63 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.
DOI: 10.17188/1738249
title: Materials Data on PmGd3 by Materials Project

description: Gd3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Pm atoms to form GdPm4Gd8 cuboctahedra that share corners with twelve equivalent GdPm4Gd8 cuboctahedra, edges with eight equivalent PmGd12 cuboctahedra, edges with sixteen equivalent GdPm4Gd8 cuboctahedra, faces with four equivalent PmGd12 cuboctahedra, and faces with fourteen equivalent GdPm4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.57 Å. All Gd–Pm bond lengths are 3.57 Å. Pm is bonded to twelve equivalent Gd atoms to form PmGd12 cuboctahedra that share corners with twelve equivalent PmGd12 cuboctahedra, edges with twenty-four equivalent GdPm4Gd8 cuboctahedra, faces with six equivalent PmGd12 cuboctahedra, and faces with twelve equivalent GdPm4Gd8 cuboctahedra.
DOI: 10.17188/1738250
title: Materials Data on Li3Fe(BO3)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: 10.17188/1738252
title: Materials Data on Cs2Cu3NiF10 by Materials Project

description: Cs2NiCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.91–3.16 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ni–F bond distances ranging from 2.00–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.91–2.45 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.
DOI: 10.17188/1738253
title: Materials Data on Ni3B7BrO13 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: 10.17188/1738254
title: Materials Data on MnZn(FeO2)4 by Materials Project

description: MnZn(FeO2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Fe–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with twelve OMnFe3 trigonal pyramids and edges with three equivalent OZnFe3 trigonal pyramids.
DOI: 10.17188/1738255
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.84 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.59 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.89 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.83 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.54 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1738256
title: Materials Data on ErNiGe2 by Materials Project

description: ErNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.09–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are one shorter (2.29 Å) and four longer (2.39 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ni atoms.
DOI: 10.17188/1738257
title: Materials Data on V2FeO6 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: 10.17188/1738258
title: Materials Data on Ho3Pt4 by Materials Project

description: Ho3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.86–3.28 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Ho atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Ho atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Ho and three equivalent Pt atoms. There are one shorter (2.88 Å) and two longer (2.96 Å) Pt–Pt bond lengths.
DOI: 10.17188/1738259
title: Materials Data on Cs2AuCl by Materials Project

description: Cs2AuCl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuCl ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a linear geometry to one Au1- and one Cl1- atom. The Cs–Au bond length is 3.40 Å. The Cs–Cl bond length is 3.15 Å. Au1- is bonded in a linear geometry to two equivalent Cs1+ atoms. Cl1- is bonded in a linear geometry to two equivalent Cs1+ atoms.