cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730427
title: Materials Data on FeHO2 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: 10.17188/1730428
title: Materials Data on Nb7S8 by Materials Project

description: Nb7S8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Nb–S bond distances ranging from 2.49–2.64 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Nb–S bond distances ranging from 2.48–2.60 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are three shorter (2.49 Å) and three longer (2.54 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded to six Nb+2.29+ atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the third S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Nb+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Nb+2.29+ atoms.
DOI: 10.17188/1730429
title: Materials Data on K2GaHgCl6 by Materials Project

description: K2HgGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All K–Cl bond lengths are 3.71 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.80 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.43 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg1+, and one Ga3+ atom.
DOI: 10.17188/1730430
title: Materials Data on Zr9(CoP2)2 by Materials Project

description: Zr9(CoP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Co and four equivalent P atoms. Both Zr–Co bond lengths are 2.68 Å. There are two shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Co and four equivalent P atoms. Both Zr–Co bond lengths are 2.86 Å. All Zr–P bond lengths are 2.73 Å. In the third Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the fourth Zr site, Zr is bonded in a T-shaped geometry to one Co and two equivalent P atoms. The Zr–Co bond length is 2.65 Å. Both Zr–P bond lengths are 2.86 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.35 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Co atom.
DOI: 10.17188/1730431
title: Materials Data on Li3LaGa8 by Materials Project

description: Li3LaGa8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve Ga atoms to form distorted LiGa12 cuboctahedra that share edges with four equivalent LaGa12 cuboctahedra, edges with eight LiGa12 cuboctahedra, faces with two equivalent LaGa12 cuboctahedra, and faces with six LiGa12 cuboctahedra. There are a spread of Li–Ga bond distances ranging from 2.95–3.22 Å. In the second Li site, Li is bonded to twelve Ga atoms to form a mixture of edge and face-sharing LiGa12 cuboctahedra. There are four shorter (3.03 Å) and eight longer (3.12 Å) Li–Ga bond lengths. La is bonded to twelve Ga atoms to form LaGa12 cuboctahedra that share edges with four equivalent LaGa12 cuboctahedra, edges with eight equivalent LiGa12 cuboctahedra, faces with four equivalent LiGa12 cuboctahedra, and faces with four equivalent LaGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.23 Å) La–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Li, two equivalent La, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.59 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Li and three Ga atoms. There are one shorter (2.46 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Li and three Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Li, four equivalent La, and three Ga atoms. The Ga–Ga bond length is 2.70 Å.
DOI: 10.17188/1730432
title: Materials Data on AlAgGeSe4 by Materials Project

description: AgAlGeSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Ge–Se bond lengths are 2.41 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Al3+, and one Ge4+ atom.
DOI: 10.17188/1730433
title: Materials Data on Ti3Mn3O 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: 10.17188/1730434
title: Materials Data on Er3Ru2 by Materials Project

description: Er3Ru2 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ru atoms. All Er–Ru bond lengths are 2.96 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ru atoms. All Er–Ru bond lengths are 2.87 Å. Ru is bonded in a 6-coordinate geometry to six Er atoms.
DOI: 10.17188/1730435
title: Materials Data on Ce2Cl2O by Materials Project

description: Ce2OCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ce2OCl2 cluster. Ce is bonded in a linear geometry to one O and one Cl atom. The Ce–O bond length is 2.09 Å. The Ce–Cl bond length is 2.58 Å. O is bonded in a linear geometry to two equivalent Ce atoms. Cl is bonded in a single-bond geometry to one Ce atom.
DOI: 10.17188/1730436
title: Materials Data on KTl4(CoSe)10 by Materials Project

description: KTl4(CoSe)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.40 Å. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.34 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CoSe4 tetrahedra. All Co–Se bond lengths are 2.33 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Tl–Se bond lengths are 3.41 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+1.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1730437
title: Materials Data on Mn6AgP7O24 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: 10.17188/1730438
title: Materials Data on Zr5Sn3S by Materials Project

description: Zr5Sn3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent S atoms. There are three shorter (3.00 Å) and two longer (3.26 Å) Zr–Sn bond lengths. Both Zr–S bond lengths are 2.64 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. S is bonded to six equivalent Zr atoms to form face-sharing SZr6 octahedra.
DOI: 10.17188/1730439
title: Materials Data on VCo3AsO8 by Materials Project

description: VCo3AsO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is three shorter (1.74 Å) and one longer (1.82 Å) V–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.04 Å) and four longer (2.14 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms.
DOI: 10.17188/1730440
title: Materials Data on Hf3Ni(OF)6 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: 10.17188/1730441
title: Materials Data on CaAlH5 by Materials Project

description: CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight H1- atoms. There are a spread of Ca–H bond distances ranging from 2.16–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.14–2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five H1- atoms to form distorted corner-sharing AlH5 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.64–1.94 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form corner-sharing AlH4 tetrahedra. There are a spread of Al–H bond distances ranging from 1.61–1.70 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted water-like geometry to one Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to one Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms. In the tenth H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.
DOI: 10.17188/1730442
title: Materials Data on Cd41Ir8 by Materials Project

description: Ir8Cd41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.73–3.17 Å. In the second Ir site, Ir is bonded in a distorted q6 geometry to ten Cd atoms. There are a spread of Ir–Cd bond distances ranging from 2.76–2.95 Å. There are nine inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to two equivalent Ir and six equivalent Cd atoms. All Cd–Cd bond lengths are 3.07 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. There are six shorter (3.17 Å) and six longer (3.18 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the fourth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two Ir and one Cd atom. In the fifth Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ir atoms. In the sixth Cd site, Cd is bonded in a distorted linear geometry to two Ir and one Cd atom. In the seventh Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the eighth Cd site, Cd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and one Cd atom. In the ninth Cd site, Cd is bonded in a distorted linear geometry to two Ir atoms.
DOI: 10.17188/1730443
title: Materials Data on InSn3Se4 by Materials Project

description: InSnSe2(SnSe)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one InSnSe2 sheet oriented in the (0, 0, 1) direction and one SnSe sheet oriented in the (0, 0, 1) direction. In the InSnSe2 sheet, In2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–3.41 Å. Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In2+ and two equivalent Sn2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent In2+ and one Sn2+ atom. In the SnSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Sn–Se bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms.
DOI: 10.17188/1730445
title: Materials Data on UTe3O8 by Materials Project

description: UTe3O8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.46 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.50 Å) U–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ and three equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.
DOI: 10.17188/1730446
title: Materials Data on Zr3TiO8 by Materials Project

description: Zr3TiO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.25 Å) Zr–O bond lengths. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Zr4+ and one Ti4+ atom.
DOI: 10.17188/1730447
title: Materials Data on CsBa2SnS4Cl by Materials Project

description: CsBa2SnS4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.04 Å. There are one shorter (3.77 Å) and one longer (3.85 Å) Cs–Cl bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.82 Å. There are one shorter (3.25 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.30 Å. There are one shorter (3.25 Å) and one longer (3.83 Å) Ba–Cl bond lengths. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three Ba2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, three Ba2+, and one Sn4+ atom. Cl1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and four Ba2+ atoms.