cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690703
title: Materials Data on K2NiP4(HO2)8 by Materials Project

description: K2NiP4(HO2)8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.05 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two equivalent H1+ atoms.
DOI: 10.17188/1690705
title: Materials Data on Cr2O3 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: 10.17188/1690706
title: Materials Data on Ca8Ti3Mn5O20 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: 10.17188/1690707
title: Materials Data on Nb3Cu by Materials Project

description: CuNb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Cu atoms. All Nb–Nb bond lengths are 2.80 Å. All Nb–Cu bond lengths are 2.80 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to eight equivalent Nb and six equivalent Cu atoms. All Nb–Cu bond lengths are 3.24 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms.
DOI: 10.17188/1690708
title: Materials Data on Bi2(PO4)3 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: 10.6084/m9.figshare.13185302.v2
title: Subduction initiation of the Neo-Tethys oceanic lithosphere by collision‐induced subduction transference

description: This dataset include zircon U–Pb ages, whole-rock geochemical compositions, and Sr–Nd–Hf isotope data for the Permian-Early Jurassic magmatic rocks from the Lhasa Terrane, Tibet
DOI: 10.17188/1690709
title: Materials Data on Cs4Hf3Se14 by Materials Project

description: Cs4Hf3Se14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.21 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Se+1.14- atoms to form distorted HfSe7 pentagonal bipyramids that share an edgeedge with one HfSe7 pentagonal bipyramid and a faceface with one HfSe8 hexagonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.57–2.86 Å. In the second Hf4+ site, Hf4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing HfSe8 hexagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.71–2.82 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Hf4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.86 Å. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Hf4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and two Se+1.14- atoms. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom.
DOI: 10.6084/m9.figshare.13185302.v1
title: Subduction initiation of the Neo-Tethys oceanic lithosphere by collision‐induced subduction transference

description: This dataset include zircon U–Pb ages, whole-rock geochemical compositions, and Sr–Nd–Hf isotope data for the Permian-Middle Jurassic magmatic rocks from the Lhasa Terrane, Tibet
DOI: 10.17188/1690711
title: Materials Data on BaTh(PO4)2 by Materials Project

description: BaTh(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with two equivalent ThO8 hexagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent ThO8 hexagonal bipyramids, edges with four equivalent PO4 tetrahedra, and faces with two equivalent ThO8 hexagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.88–3.28 Å. Th4+ is bonded to eight O2- atoms to form distorted ThO8 hexagonal bipyramids that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent PO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Th–O bond distances ranging from 2.38–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent ThO8 hexagonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and an edgeedge with one ThO8 hexagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Th4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Th4+, and one P5+ atom.
DOI: 10.17188/1690712
title: Materials Data on Hf3I by Materials Project

description: Hf3I is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a distorted see-saw-like geometry to four equivalent I atoms. There are two shorter (3.13 Å) and two longer (3.25 Å) Hf–I bond lengths. I is bonded to twelve equivalent Hf atoms to form a mixture of face and corner-sharing IHf12 cuboctahedra.
DOI: 10.17188/1690713
title: Materials Data on Mn3Cr2Te3O16 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: 10.17188/1690714
title: Materials Data on Sm6Fe13Pb by Materials Project

description: Sm6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.25 Å. The Sm–Pb bond length is 3.40 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Sm–Fe bond distances ranging from 2.91–3.29 Å. Both Sm–Pb bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted face and corner-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of face and corner-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Pb is bonded in a distorted q6 geometry to ten Sm atoms.
DOI: 10.17188/1690715
title: Materials Data on Ti3Fe9O16 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: 10.17188/1690716
title: Materials Data on BiH5(NO3)3 by Materials Project

description: BiH(NO3)3(H2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and two BiH(NO3)3 clusters. In each BiH(NO3)3 cluster, Bi2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Bi–H bond length is 1.89 Å. There are a spread of Bi–O bond distances ranging from 2.37–2.54 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the third N+3.67+ site, N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. H1+ is bonded in a single-bond geometry to one Bi2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one N+3.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one N+3.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi2+ and one N+3.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom.
DOI: 10.17188/1690717
title: Materials Data on LiV(PO3)4 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: 10.17188/1690718
title: Materials Data on Ba2GdReO6 by Materials Project

description: Ba2GdReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.01 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.27 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom.
DOI: 10.17188/1690719
title: Materials Data on RbNdF4 by Materials Project

description: RbNdF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.75–2.90 Å. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.31–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Nd3+ atoms to form distorted FRb2Nd2 tetrahedra that share corners with ten FRb2Nd2 tetrahedra and an edgeedge with one FRbNd3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three equivalent Nd3+ atoms to form FRbNd3 tetrahedra that share corners with eight FRb2Nd2 tetrahedra and edges with three FRbNd3 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Nd3+ atom.
DOI: 10.17188/1690720
title: Materials Data on Li7Cr3(WO8)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: 10.17188/1690721
title: Materials Data on Li2NiO2F 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: 10.17188/1690722
title: Materials Data on Tm6Ga17Pt5 by Materials Project

description: Tm6Pt5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.15–3.30 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Pt and eleven Ga atoms. Both Tm–Pt bond lengths are 3.03 Å. There are a spread of Tm–Ga bond distances ranging from 3.05–3.42 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four Pt and nine Ga atoms. There are two shorter (3.01 Å) and two longer (3.05 Å) Tm–Pt bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.06–3.56 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two equivalent Tm and six Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–2.68 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.84 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to four equivalent Tm and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Pt–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.73 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Pt, and three equivalent Ga atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Pt, and three Ga atoms. There are two shorter (2.64 Å) and one longer (2.67 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to four Tm, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.71 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pt, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pt, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Tm, four equivalent Pt, and four Ga atoms to form face-sharing GaTm4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1690723
title: Materials Data on HoPPd by Materials Project

description: HoPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Ho–Pd bond distances ranging from 3.02–3.25 Å. There are a spread of Ho–P bond distances ranging from 2.83–2.91 Å. Pd is bonded to six equivalent Ho, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted face, edge, and corner-sharing PdHo6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.02 Å. There are three shorter (2.55 Å) and one longer (2.77 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Pd atoms.
DOI: 10.17188/1690724
title: Materials Data on EuCdAu5 by Materials Project

description: EuAu5Cd crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu3+ is bonded to twelve Au1- atoms to form a mixture of distorted edge and face-sharing EuAu12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.42 Å) Eu–Au bond lengths. There are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.01 Å. Both Au–Cd bond lengths are 2.99 Å. In the second Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.01 Å. Both Au–Cd bond lengths are 2.99 Å. In the third Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Au–Au bond lengths. Both Au–Cd bond lengths are 2.99 Å. In the fourth Au1- site, Au1- is bonded in a linear geometry to eight Au1- and two equivalent Cd2+ atoms. Both Au–Au bond lengths are 2.99 Å. Both Au–Cd bond lengths are 2.78 Å. In the fifth Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. Both Au–Au bond lengths are 2.84 Å. Both Au–Cd bond lengths are 2.99 Å. In the sixth Au1- site, Au1- is bonded in a 11-coordinate geometry to three equivalent Eu3+, six Au1-, and two equivalent Cd2+ atoms. Both Au–Cd bond lengths are 2.99 Å. Cd2+ is bonded in a distorted q6 geometry to ten Au1- atoms.