cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709396
title: Materials Data on Zr4O by Materials Project

description: Zr4O crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Zr4O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a single-bond geometry to one O atom. The Zr–O bond length is 2.29 Å. In the second Zr site, Zr is bonded in a distorted bent 120 degrees geometry to two O atoms. Both Zr–O bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O is bonded to six Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1709397
title: Materials Data on Zr5FeSb3 by Materials Project

description: Zr5Sb3Fe 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 to two equivalent Fe and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrFe2Sb5 pentagonal bipyramids. Both Zr–Fe bond lengths are 2.65 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.90 Å. All Zr–Sb bond lengths are 3.04 Å. Fe is bonded to six equivalent Zr atoms to form face-sharing FeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1709398
title: Materials Data on MnO2 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: 10.17188/1709399
title: Materials Data on NiH48C18S6(N7O3)2 by Materials Project

description: NiC18H48(N2S)6(NO3)2 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve nitric acid molecules and six NiC18H48(N2S)6 clusters. In each NiC18H48(N2S)6 cluster, Ni is bonded in an octahedral geometry to six equivalent S atoms. All Ni–S bond lengths are 2.55 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one N and three H atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted trigonal planar geometry to two N and one S atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the third C site, C is bonded in a tetrahedral geometry to one N and three H atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.03 Å. In the second N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.02 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. S is bonded in a bent 120 degrees geometry to one Ni and one C atom.
DOI: 10.17188/1709400
title: Materials Data on LiCrCoO4 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: 10.17188/1709401
title: Materials Data on NaLaSe2 by Materials Project

description: NaLaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.96 Å) and four longer (3.09 Å) Na–Se bond lengths. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with six equivalent LaSe6 octahedra, edges with four equivalent LaSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.96 Å) and four longer (3.09 Å) La–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent La3+ atoms to form a mixture of edge and corner-sharing SeNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and two equivalent La3+ atoms to form SeNa4La2 octahedra that share corners with six equivalent SeNa4La2 octahedra and edges with twelve SeNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709402
title: Materials Data on InPd3 by Materials Project

description: Pd3In crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd and four equivalent In atoms. All Pd–Pd bond lengths are 2.80 Å. All Pd–In bond lengths are 2.80 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to eight equivalent Pd and two equivalent In atoms. Both Pd–In bond lengths are 2.95 Å. In is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1709403
title: Materials Data on K3VO5 by Materials Project

description: K3VO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.31 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.03 Å. V is bonded in a tetrahedral geometry to four O atoms. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four K and one V atom. In the second O site, O is bonded to five K atoms to form corner-sharing OK5 trigonal bipyramids. In the third O site, O is bonded in a distorted single-bond geometry to five K and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four K and one V atom.
DOI: 10.17188/1709404
title: Materials Data on LiVF4 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: 10.17188/1709405
title: Materials Data on NaYTl2 by Materials Project

description: NaYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.30 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Y atoms.
DOI: 10.17188/1709406
title: Materials Data on LiV6O7F5 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: 10.17188/1709407
title: Materials Data on GaPNO5 by Materials Project

description: GaPNO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ga2+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.47 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga2+ and one N3+ atom.
DOI: 10.17188/1709409
title: Materials Data on NaMnFeF6 by Materials Project

description: NaMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent MnF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Na–F bond distances ranging from 2.30–2.45 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent MnF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one Fe3+ atom.
DOI: 10.17188/1709410
title: Materials Data on Yb4Ni2C5 by Materials Project

description: Yb4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven C+2.40- atoms. There are a spread of Yb–C bond distances ranging from 2.49–2.71 Å. In the second Yb2+ site, Yb2+ is bonded in a square co-planar geometry to four equivalent C+2.40- atoms. All Yb–C bond lengths are 2.65 Å. In the third Yb2+ site, Yb2+ is bonded to six C+2.40- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Yb–C bond distances ranging from 2.58–2.94 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+2.40- atoms. There are a spread of Ni–C bond distances ranging from 1.91–2.02 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a 7-coordinate geometry to five Yb2+, one Ni2+, and one C+2.40- atom. The C–C bond length is 1.33 Å. In the second C+2.40- site, C+2.40- is bonded in a 7-coordinate geometry to four Yb2+, two equivalent Ni2+, and one C+2.40- atom. In the third C+2.40- site, C+2.40- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1709411
title: Materials Data on Sr4VN4 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: 10.17188/1709412
title: Materials Data on Be2CoH20N2(O3F4)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: 10.17188/1709413
title: Materials Data on Ce(Ge3Pt)4 by Materials Project

description: Ce(PtGe3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Ge atoms to form CeGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All Ce–Ge bond lengths are 3.36 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent CeGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.51 Å. Ge is bonded in a 2-coordinate geometry to one Ce, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths.
DOI: 10.17188/1709414
title: Materials Data on AgSbTe2 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: 10.17188/1709415
title: Materials Data on Fe5OF11 by Materials Project

description: Fe5OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Fe–O bond length is 1.58 Å. There are one shorter (1.81 Å) and one longer (2.25 Å) Fe–F bond lengths. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.59–2.53 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.17 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Fe–O bond length is 1.68 Å. There are a spread of Fe–F bond distances ranging from 1.66–2.60 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.64–2.40 Å. O2- is bonded in a 2-coordinate geometry to three Fe+2.60+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Fe+2.60+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Fe+2.60+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.60+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.60+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.60+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Fe+2.60+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.60+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Fe+2.60+ atoms.
DOI: 10.17188/1709416
title: Materials Data on Y2Se3 by Materials Project

description: Y2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Y–Se bond distances ranging from 2.87–2.90 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms.
DOI: 10.17188/1709417
title: Materials Data on SiGe by Materials Project

description: SiGe crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.41 Å. In the second Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. All Ge–Si bond lengths are 2.42 Å. In the third Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.42 Å. In the fourth Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.42–2.44 Å. In the fifth Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.43 Å. In the sixth Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Ge–Si bond lengths. In the seventh Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.42–2.44 Å. In the eighth Ge4+ site, Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.41 Å. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra. There are one shorter (2.38 Å) and two longer (2.39 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. The Si–Si bond length is 2.38 Å. In the third Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra. There are one shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. The Si–Si bond length is 2.36 Å. In the fifth Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra. In the sixth Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. In the seventh Si4- site, Si4- is bonded to three Ge4+ and one Si4- atom to form corner-sharing SiSiGe3 tetrahedra. In the eighth Si4- site, Si4- is bonded to one Ge4+ and three Si4- atoms to form corner-sharing SiSi3Ge tetrahedra.
DOI: 10.5281/zenodo.4488213
title: Cumulative impacts of land cover change and dams on the land-water interface of the Tocantins River

description: This dataset accompanies the manuscript entitled "Cumulative impacts of land cover change and dams on the land-water interface of the Tocantins River". It contains shapefiles and geoTIFF files.
DOI: 10.17188/1709418
title: Materials Data on SbPC3Cl5O by Materials Project

description: (C)3SbPOCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve methane molecules and four SbPOCl5 clusters. In each SbPOCl5 cluster, Sb2- is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sb–O bond length is 2.39 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.40 Å. P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.50 Å. O2- is bonded in a 2-coordinate geometry to one Sb2- and one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.5281/zenodo.4488212
title: Cumulative impacts of land cover change and dams on the land-water interface of the Tocantins River

description: This dataset accompanies the manuscript entitled "Cumulative impacts of land cover change and dams on the land-water interface of the Tocantins River". It contains shapefiles and geoTIFF files.
DOI: 10.17188/1709419
title: Materials Data on AlPb3 by Materials Project

description: AlPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Al is bonded in a 12-coordinate geometry to four equivalent Pb atoms. All Al–Pb bond lengths are 3.41 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Pb atoms. All Pb–Pb bond lengths are 3.48 Å. In the second Pb site, Pb is bonded to four equivalent Al and eight equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing PbAl4Pb8 cuboctahedra.