cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747530
title: Materials Data on Ho3CrS6 by Materials Project

description: Ho3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–2.94 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.75–3.04 Å. In the third Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ho–S bond distances ranging from 2.71–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent HoS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.46 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent HoS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.49 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Ho3+ and one Cr3+ atom to form distorted SHo3Cr trigonal pyramids that share corners with two equivalent SHo4Cr square pyramids, corners with five SHo5 trigonal bipyramids, corners with three equivalent SHo3Cr trigonal pyramids, and a faceface with one SHo5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4Cr square pyramids, a cornercorner with one SHo3Cr2 trigonal bipyramid, corners with two equivalent SHo3Cr trigonal pyramids, an edgeedge with one SHo4Cr square pyramid, edges with four SHo5 trigonal bipyramids, and a faceface with one SHo3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Ho3+ and one Cr3+ atom to form distorted SHo4Cr square pyramids that share a cornercorner with one SHo4Cr square pyramid, corners with four equivalent SHo5 trigonal bipyramids, corners with two equivalent SHo3Cr trigonal pyramids, edges with two equivalent SHo4Cr square pyramids, and edges with five SHo5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent Cr3+ atoms to form distorted SHo3Cr2 trigonal bipyramids that share corners with five SHo5 trigonal bipyramids, corners with three equivalent SHo3Cr trigonal pyramids, edges with four equivalent SHo4Cr square pyramids, and edges with three SHo3Cr2 trigonal bipyramids.
DOI: 10.17188/1747531
title: Materials Data on Y2Co3N4 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: 10.17188/1747532
title: Materials Data on ZnNiTe3O8 by Materials Project

description: NiZnTe3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.02–2.23 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 2.04–2.34 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.72 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.67 Å. In the third Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. In the fourth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.12 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, one Zn2+, and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, one Zn2+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Te4+ atoms.
DOI: 10.17188/1747533
title: Materials Data on Li3Nb2VO6 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: 10.17188/1747534
title: Materials Data on CsDy2Ag3Te5 by Materials Project

description: CsDy2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.93 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share a cornercorner with one DyTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with four equivalent DyTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Dy–Te bond distances ranging from 3.09–3.17 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent DyTe6 octahedra. There are two shorter (2.78 Å) and two longer (2.91 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form distorted AgTe4 tetrahedra that share corners with four equivalent DyTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent DyTe6 octahedra, and an edgeedge with one AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–61°. There are a spread of Ag–Te bond distances ranging from 2.86–2.89 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Dy3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Dy3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing TeCsDy3Ag2 octahedra. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.17188/1747535
title: Materials Data on K2YTlBr6 by Materials Project

description: (K)2YTlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one YTlBr6 framework. In the YTlBr6 framework, Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.79 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.18 Å. Br1- is bonded in a linear geometry to one Y3+ and one Tl1+ atom.
DOI: 10.17188/1747536
title: Materials Data on YV(TeO4)2 by Materials Project

description: YV(TeO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.45 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.92 Å) and one longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ atoms.
DOI: 10.17188/1747537
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve equivalent GaMg3Ga9 cuboctahedra, faces with six equivalent MgMg6Ga6 cuboctahedra, and faces with fourteen equivalent GaMg3Ga9 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. All Mg–Ga bond lengths are 3.04 Å. Ga is bonded to three equivalent Mg and nine equivalent Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgMg6Ga6 cuboctahedra, corners with twelve equivalent GaMg3Ga9 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve equivalent GaMg3Ga9 cuboctahedra, faces with seven equivalent MgMg6Ga6 cuboctahedra, and faces with thirteen equivalent GaMg3Ga9 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.04 Å) Ga–Ga bond lengths.
DOI: 10.17188/1747539
title: Materials Data on Co(HO)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: 10.17188/1747540
title: Materials Data on AlFe3F15 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: 10.17188/1747541
title: Materials Data on V3Cr3B8 by Materials Project

description: V3Cr3B8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are six shorter (2.21 Å) and one longer (2.27 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.28–2.36 Å. In the third V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.28–2.35 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.27 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.19–2.28 Å. In the third Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.26 Å. There are eight inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six V2+ and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. Both B–B bond lengths are 1.75 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent V2+, five Cr2+, and two equivalent B+1.50- atoms. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six V2+, one Cr2+, and two equivalent B+1.50- atoms. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent V2+, five Cr2+, and two equivalent B+1.50- atoms. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three V2+, four equivalent Cr2+, and two equivalent B+1.50- atoms.
DOI: 10.17188/1747542
title: Materials Data on CaCd3O4 by Materials Project

description: CaCd3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cd–O bond distances ranging from 2.36–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent CdO6 octahedra, and edges with twelve CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.38 Å) and four longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Cd2+ atoms to form a mixture of corner and edge-sharing OCaCd5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cd2+ atoms to form OCa4Cd2 octahedra that share corners with six OCa4Cd2 octahedra and edges with twelve OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Cd2+ atoms to form OCd6 octahedra that share corners with six OCa4Cd2 octahedra and edges with twelve OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747543
title: Materials Data on Li4Ni5SnO12 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: 10.17188/1747544
title: Materials Data on Eu2ZnSb2 by Materials Project

description: Eu2ZnSb2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Eu2+ is bonded to six Sb3- atoms to form a mixture of corner, edge, and face-sharing EuSb6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Eu–Sb bond distances ranging from 3.27–3.51 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Zn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Eu2+ atoms. In the second Sb3- site, Sb3- is bonded in a distorted trigonal planar geometry to six equivalent Eu2+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1747545
title: Materials Data on Rb3NdF6 by Materials Project

description: Rb3NdF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.83 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.56 Å. Nd3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.29 Å) and two longer (2.31 Å) Nd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Nd3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Nd3+ atom.
DOI: 10.17188/1747546
title: Materials Data on LiVCrO4 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: 10.17188/1747547
title: Materials Data on LiCr4InS8 by Materials Project

description: LiCr4InS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Li–S bond lengths are 2.44 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.46 Å) Cr–S bond lengths. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All In–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with nine equivalent SCr3In tetrahedra, corners with three equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SLiCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with three equivalent SCr3In tetrahedra, corners with nine equivalent SLiCr3 trigonal pyramids, and edges with three equivalent SCr3In tetrahedra.
DOI: 10.17188/1747548
title: Materials Data on KAgTeS3 by Materials Project

description: KAgTeS3 crystallizes in the monoclinic P2_1/c 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 3.25–3.76 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.69 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ag1+, and one Te4+ atom. In the second S2- site, S2- is bonded to two equivalent K1+, two equivalent Ag1+, and one Te4+ atom to form distorted edge-sharing SK2Ag2Te square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Ag1+, and one Te4+ atom.
DOI: 10.17188/1747549
title: Materials Data on Co5Te4(BrO6)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: 10.15468/dl.8xgy5y
title: Occurrence Download

description: A dataset containing 12251 species occurrences available in GBIF matching the query:
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 The dataset includes 12251 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0306027-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yefq23
title: Occurrence Download

description: A dataset containing 497610 species occurrences available in GBIF matching the query:
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 The dataset includes 497610 records from 594 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0013690-210819072339941/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.