cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731857
title: Materials Data on RbYb(WO4)2 by Materials Project

description: RbYb(WO4)2 crystallizes in the monoclinic C2/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 2.91–3.10 Å. Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.39 Å) Yb–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Yb3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one W6+ atom.
DOI: 10.17188/1731858
title: Materials Data on Cd4Mo3WO16 by Materials Project

description: WMo3Cd4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.44–2.47 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.47 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.47 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cd2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Cd2+ atoms.
DOI: 10.17188/1731859
title: Materials Data on CaLaRh2 by Materials Project

description: CaLaRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaLaRh2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Rh atoms. Both Ca–Rh bond lengths are 2.74 Å. La is bonded in a linear geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.25 Å. Rh is bonded in a linear geometry to one Ca and one La atom.
DOI: 10.17188/1731860
title: Materials Data on Li8Sm7Ge10 by Materials Project

description: Li8Sm7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.18 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.71 Å. In the second Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with four equivalent LiSm3Ge4 tetrahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.13 Å) and one longer (3.16 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.68 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.33 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths.
DOI: 10.17188/1731861
title: Materials Data on IO3 by Materials Project

description: IO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent I atoms. There are one shorter (1.85 Å) and one longer (2.40 Å) O–I bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.87 Å) and one longer (2.20 Å) O–I bond lengths. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent I atoms. There are one shorter (1.89 Å) and one longer (2.20 Å) O–I bond lengths. I is bonded to six O atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°.
DOI: 10.17188/1731862
title: Materials Data on BiAu by Materials Project

description: AuBi is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one AuBi ribbon oriented in the (0, 0, 1) direction. Au1- is bonded in a distorted linear geometry to two equivalent Bi1+ atoms. Both Au–Bi bond lengths are 2.85 Å. Bi1+ is bonded in a linear geometry to two equivalent Au1- atoms.
DOI: 10.17188/1731863
title: Materials Data on GdB2Ir3 by Materials Project

description: GdIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Gd, twelve equivalent Ir, and six equivalent B atoms. Both Gd–Gd bond lengths are 3.15 Å. All Gd–Ir bond lengths are 3.17 Å. All Gd–B bond lengths are 3.18 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Gd and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ir atoms.
DOI: 10.17188/1731864
title: Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

description: Ti2Se4O5Cl14CH2Cl2 is alpha iridium vanadium structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, Ti4+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Se–Cl bond lengths. In the second Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom.
DOI: 10.17188/1731865
title: Materials Data on Pr3Pt2 by Materials Project

description: Pr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in an octahedral geometry to six equivalent Pt atoms. All Pr–Pt bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.01 Å) and three longer (3.19 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.99–3.45 Å. Pt is bonded in a 9-coordinate geometry to eight Pr and one Pt atom. The Pt–Pt bond length is 3.02 Å.
DOI: 10.17188/1731866
title: Materials Data on Li2Fe(PO3)4 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: 10.17188/1731867
title: Materials Data on Cu3PdAu4 by Materials Project

description: PdAu4Cu3 is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to four equivalent Pd and eight equivalent Au atoms to form a mixture of distorted face and corner-sharing PdPd4Au8 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–Au bond lengths are 2.85 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four equivalent Pd and four equivalent Cu atoms. All Au–Cu bond lengths are 2.69 Å. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are four shorter (2.73 Å) and four longer (2.74 Å) Au–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1731868
title: Materials Data on Mn3(O2F)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: 10.17188/1731869
title: Materials Data on Rb2GaAuCl6 by Materials Project

description: Rb2AuGaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Rb–Cl bond lengths are 3.64 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.72 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.43 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Au1+, and one Ga3+ atom.
DOI: 10.17188/1731870
title: Materials Data on CaGdZn2 by Materials Project

description: CaGdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.13 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.13 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Gd atoms.
DOI: 10.17188/1731871
title: Materials Data on Li2TiVO4 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: 10.17188/1731874
title: Materials Data on RbGa(SeO4)2 by Materials Project

description: RbGa(SeO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.16 Å. Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Ga–O bond lengths are 2.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent GaO6 pentagonal pyramids. There is one shorter (1.64 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom.
DOI: 10.17188/1731875
title: Materials Data on TmSc(BO3)2 by Materials Project

description: TmSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Tm–O bond lengths are 2.27 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sc–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to one Tm3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1731876
title: Materials Data on NbOs3 by Materials Project

description: NbOs3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six equivalent Os+1.67- atoms. All Nb–Os bond lengths are 2.91 Å. There are two inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to twelve Os+1.67- atoms to form a mixture of face, edge, and corner-sharing OsOs12 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.78 Å) Os–Os bond lengths. In the second Os+1.67- site, Os+1.67- is bonded to three equivalent Nb5+ and nine Os+1.67- atoms to form OsNb3Os9 cuboctahedra that share corners with eighteen equivalent OsNb3Os9 cuboctahedra, edges with twelve OsOs12 cuboctahedra, and faces with fourteen OsOs12 cuboctahedra. All Os–Os bond lengths are 2.78 Å.
DOI: 10.17188/1731877
title: Materials Data on Rb(Nb2Cl5)3 by Materials Project

description: Rb(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.50 Å. There are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.83 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.50 Å) and one longer (2.69 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.47 Å) and one longer (2.72 Å) Nb–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nb+2.33+ atoms.
DOI: 10.17188/1731879
title: Materials Data on In(IO4)3 by Materials Project

description: In(O4I)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the second In site, In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.40 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.51 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent I atoms. There are one shorter (1.86 Å) and one longer (2.47 Å) O–I bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.36 Å. The O–I bond length is 2.16 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one In and one I atom. The O–I bond length is 1.86 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1731880
title: Materials Data on KSe3 by Materials Project

description: KSe3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.37–3.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent K and two Se atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one Se atom. The Se–Se bond length is 2.35 Å. In the third Se site, Se is bonded in a 4-coordinate geometry to two equivalent K and two Se atoms.
DOI: 10.17188/1731881
title: Materials Data on U2CoS5 by Materials Project

description: U2CoS5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.62–3.01 Å. Co2+ is bonded to six S2- atoms to form corner-sharing CoS6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Co–S bond distances ranging from 2.38–2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent U4+ atoms to form distorted edge-sharing SU4 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent U4+ and one Co2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Co2+ atoms.
DOI: 10.17188/1731882
title: Materials Data on ZrZnCo2 by Materials Project

description: ZrCo2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrCo2Zn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.12 Å. Co is bonded in a linear geometry to one Zr and one Zn atom. The Co–Zn bond length is 2.48 Å. Zn is bonded in a linear geometry to two equivalent Co atoms.