cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280776
title: Materials Data on U2O5 by Materials Project

description: U2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 6–68°. There are a spread of U–O bond distances ranging from 2.06–2.31 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 2–56°. There are a spread of U–O bond distances ranging from 2.08–2.33 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of U–O bond distances ranging from 2.08–2.39 Å. In the fourth U5+ site, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of U–O bond distances ranging from 2.08–2.47 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two U5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms.
DOI: 10.17188/1280777
title: Materials Data on CsNi2F6 by Materials Project

description: CsNi2F6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with twelve equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–F bond lengths are 3.15 Å. Ni+2.50+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. All Ni–F bond lengths are 1.95 Å. F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms.
DOI: 10.17188/1280778
title: Materials Data on Pd2S9N4 by Materials Project

description: Pd2N4S9 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen Pd2N4S9 clusters. there are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pd–S bond distances ranging from 2.30–2.39 Å. In the second Pd3+ site, Pd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pd–S bond distances ranging from 2.31–2.39 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Pd3+ and one N3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pd3+ and one N3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Pd3+ and one N3+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one Pd3+ and one N3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one S2- atom. The S–S bond length is 2.03 Å. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pd3+ and one S2- atom. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Pd3+ and one S2- atom.
DOI: 10.17188/1280779
title: Materials Data on Fe2C8SO10 by Materials Project

description: Fe2C8SO10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Fe2C8SO10 clusters. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.79–1.83 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded to four C2+ and one S2- atom to form distorted corner-sharing FeC4S trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. The Fe–S bond length is 2.26 Å. There are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C2+ site, C2+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C2+ site, C2+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. S2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two O2- atoms. Both S–O bond lengths are 1.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1280780
title: Materials Data on Cr2(MoO4)3 by Materials Project

description: Cr2(MoO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–32°. There is two shorter (1.78 Å) and two longer (1.79 Å) Mo–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom.
DOI: 10.17188/1280782
title: Materials Data on SbS5N5Cl6 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: 10.17188/1280783
title: Materials Data on KDy(PO3)4 by Materials Project

description: KDyP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Dy3+, and one P5+ atom.
DOI: 10.17188/1280784
title: Materials Data on TlAs3PbS6 by Materials Project

description: TlPbAs3S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.24–3.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.59 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.37 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the third As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one As3+ atom.
DOI: 10.17188/1280785
title: Materials Data on Ba2LuSbO6 by Materials Project

description: Lu(BaO3)2Sb is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two antimony molecules, two lutetium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.35 Å) and two longer (2.36 Å) Ba–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ atoms. Both O–Ba bond lengths are 2.35 Å.
DOI: 10.17188/1280786
title: Materials Data on Eu2O3 by Materials Project

description: Eu2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.78 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.59 Å. In the third Eu3+ site, Eu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–O bond distances ranging from 2.26–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form distorted OEu4 trigonal pyramids that share a cornercorner with one OEu6 octahedra, corners with two equivalent OEu5 square pyramids, corners with nine OEu4 tetrahedra, corners with two equivalent OEu4 trigonal pyramids, edges with three equivalent OEu5 square pyramids, and edges with two equivalent OEu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. In the second O2- site, O2- is bonded to five Eu3+ atoms to form distorted OEu5 square pyramids that share corners with seven OEu4 tetrahedra, corners with two equivalent OEu4 trigonal pyramids, edges with two equivalent OEu6 octahedra, edges with two equivalent OEu5 square pyramids, edges with three OEu4 tetrahedra, and edges with three equivalent OEu4 trigonal pyramids. In the third O2- site, O2- is bonded to six Eu3+ atoms to form OEu6 octahedra that share corners with six OEu4 tetrahedra, corners with two equivalent OEu4 trigonal pyramids, edges with two equivalent OEu6 octahedra, edges with four equivalent OEu5 square pyramids, and edges with six OEu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form distorted OEu4 tetrahedra that share corners with two equivalent OEu6 octahedra, corners with two equivalent OEu5 square pyramids, corners with four OEu4 tetrahedra, corners with six equivalent OEu4 trigonal pyramids, an edgeedge with one OEu6 octahedra, edges with two equivalent OEu5 square pyramids, and an edgeedge with one OEu4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share a cornercorner with one OEu6 octahedra, corners with five equivalent OEu5 square pyramids, corners with four OEu4 tetrahedra, corners with three equivalent OEu4 trigonal pyramids, edges with two equivalent OEu6 octahedra, an edgeedge with one OEu5 square pyramid, and edges with two equivalent OEu4 tetrahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1280787
title: Materials Data on CoAg(CO)4 by Materials Project

description: CoAg(CO)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CoAg(CO)4 clusters. there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four C+1.50+ atoms. Both Co–Ag bond lengths are 2.62 Å. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. In the second Co1+ site, Co1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four C+1.50+ atoms. Both Co–Ag bond lengths are 2.62 Å. All Co–C bond lengths are 1.78 Å. Ag1+ is bonded in a 2-coordinate geometry to two Co1+ and two equivalent Ag1+ atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are five inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.
DOI: 10.17188/1280788
title: Materials Data on V(CO)6 (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: 10.17188/1280789
title: Materials Data on RbBiC4(SN)4 by Materials Project

description: RbC4Bi(NS)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four N3- atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Rb–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. Bi3+ is bonded in a 8-coordinate geometry to four N3- and four S2- atoms. There are two shorter (2.71 Å) and two longer (2.93 Å) Bi–N bond lengths. There are two shorter (2.82 Å) and two longer (2.92 Å) Bi–S bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+, one C4+, and one Bi3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+, one C4+, and one Bi3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one Bi3+ atom.
DOI: 10.17188/1280790
title: Materials Data on Nb2Cd2O7 by Materials Project

description: Cd2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.13 Å) and two longer (2.22 Å) Nb–O bond lengths. Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing ONb2Cd2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing ONb4 tetrahedra.