cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312035
title: Materials Data on Ti2Co12P7 by Materials Project

description: Ti2Co12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent TiP6 pentagonal pyramids. All Ti–P bond lengths are 2.73 Å. In the second Ti4+ site, Ti4+ is bonded to six equivalent P3- atoms to form distorted TiP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent CoP5 trigonal bipyramids, and faces with two equivalent TiP6 pentagonal pyramids. All Ti–P bond lengths are 2.72 Å. There are four inequivalent Co+1.08+ sites. In the first Co+1.08+ site, Co+1.08+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TiP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three TiP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.14–2.32 Å. In the second Co+1.08+ site, Co+1.08+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TiP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, edges with three TiP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.16–2.27 Å. In the third Co+1.08+ site, Co+1.08+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TiP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one TiP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.23 Å. In the fourth Co+1.08+ site, Co+1.08+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four TiP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one TiP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.25–2.47 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ti4+ and seven Co+1.08+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.08+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ti4+ and seven Co+1.08+ atoms.
DOI: 10.17188/1312036
title: Materials Data on ThPbAu2 by Materials Project

description: ThAu2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Th–Au bond lengths are 3.16 Å. All Th–Pb bond lengths are 3.65 Å. Au is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Pb atoms. All Au–Pb bond lengths are 3.16 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Au atoms.
DOI: 10.17188/1312037
title: Materials Data on KEuAsS4 by Materials Project

description: KEuAsS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.58 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.58 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Eu2+, and one As5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu2+, and one As5+ atom. In the third S2- site, S2- is bonded to three equivalent K1+, one Eu2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing SK3EuAs trigonal bipyramids.
DOI: 10.17188/1312038
title: Materials Data on AcPbAu2 by Materials Project

description: AcAu2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Ac–Au bond lengths are 3.26 Å. All Ac–Pb bond lengths are 3.76 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Pb atoms. All Au–Pb bond lengths are 3.26 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ac and eight equivalent Au atoms.
DOI: 10.17188/1312064
title: Materials Data on Li2EuSn by Materials Project

description: Li2EuSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Sn atoms. All Li–Eu bond lengths are 3.09 Å. All Li–Sn bond lengths are 3.09 Å. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Sn atoms. All Eu–Sn bond lengths are 3.56 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Eu atoms.
DOI: 10.17188/1312065
title: Materials Data on TaSnRu2 by Materials Project

description: TaRu2Sn is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. There are six shorter (2.76 Å) and two longer (2.77 Å) Ta–Ru bond lengths. Ru is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Sn atoms. There are three shorter (2.76 Å) and one longer (2.77 Å) Ru–Sn bond lengths. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1312066
title: Materials Data on Eu2SnHg by Materials Project

description: Eu2HgSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Sn atoms. All Eu–Hg bond lengths are 3.42 Å. All Eu–Sn bond lengths are 3.42 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1312067
title: Materials Data on HgPd by Materials Project

description: PdHg is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded in a 7-coordinate geometry to seven equivalent Hg atoms. There are a spread of Pd–Hg bond distances ranging from 2.83–2.87 Å. Hg is bonded in a 7-coordinate geometry to seven equivalent Pd atoms.
DOI: 10.17188/1312068
title: Materials Data on PuI2 by Materials Project

description: PuI2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu is bonded to six equivalent I atoms to form a mixture of corner and edge-sharing PuI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (3.21 Å) and two longer (3.25 Å) Pu–I bond lengths. I is bonded in a distorted T-shaped geometry to three equivalent Pu atoms.
DOI: 10.17188/1312069
title: Materials Data on Sc2Ni by Materials Project

description: Sc2Ni crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All Sc–Ni bond lengths are 2.64 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent Ni atoms. There are two shorter (2.80 Å) and two longer (3.13 Å) Sc–Ni bond lengths. Ni is bonded in a 12-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1312070
title: Materials Data on Eu2PtAu by Materials Project

description: Eu2PtAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Au atoms. All Eu–Pt bond lengths are 3.20 Å. All Eu–Au bond lengths are 3.20 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1312071
title: Materials Data on TaGaFe2 by Materials Project

description: TaFe2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ga atoms. All Ta–Fe bond lengths are 2.55 Å. All Ta–Ga bond lengths are 2.94 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.55 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Ta and eight equivalent Fe atoms.
DOI: 10.17188/1312072
title: Materials Data on LiMnPO4 (SG:33) 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: 10.17188/1312073
title: Materials Data on CsTi8O16 by Materials Project

description: CsTi8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.20 Å. There are four inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and three Ti+3.88+ atoms.
DOI: 10.17188/1312074
title: Materials Data on KH4O4F by Materials Project

description: KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one H and five O atoms. The K–H bond length is 2.62 Å. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.02 Å. In the fourth H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.23 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one O atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 1-coordinate geometry to two H atoms.
DOI: 10.17188/1312075
title: Materials Data on Ge7H8N2O15 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: 10.17188/1312076
title: Materials Data on LiSn3Sb(PO4)6 (SG:146) 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: 10.17188/1312077
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Li–F bond length. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing AgF6 pentagonal pyramids. There are a spread of Ag–F bond distances ranging from 2.34–2.57 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.78 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 pentagonal pyramids. There are a spread of Ag–F bond distances ranging from 2.16–2.74 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing AgF6 pentagonal pyramids. There are a spread of Ag–F bond distances ranging from 2.34–2.61 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.
DOI: 10.17188/1312079
title: Materials Data on Na4Bi2O5 (SG: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: 10.17188/1312081
title: Materials Data on H6C2SBr2 (SG:14) 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: 10.17188/1312082
title: Materials Data on CsTi6O12 by Materials Project

description: CsTi6O12 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.95 Å) and four longer (3.29 Å) Cs–O bond lengths. There are two inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms.
DOI: 10.17188/1312083
title: Materials Data on Rb4Sb2O5 (SG:62) 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: 10.17188/1312084
title: Materials Data on NaAl11O17 (SG:194) 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: 10.17188/1312085
title: Materials Data on AgSbO3 (SG:5) 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: 10.17188/1312086
title: Materials Data on LiCu2F5 by Materials Project

description: LiCu2F5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiCu2F5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share edges with four equivalent CuF6 octahedra and edges with two equivalent LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 2.02–2.42 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra, edges with five equivalent CuF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–F bond distances ranging from 1.86–2.54 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and four equivalent Cu2+ atoms to form distorted edge-sharing FLiCu4 square pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Cu2+ atom.
DOI: 10.17188/1312087
title: Materials Data on Ag2H4(SO4)3 (SG:33) 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