cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739033
title: Materials Data on ScF3 by Materials Project

description: ScF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Sc–F bond distances ranging from 2.00–2.51 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Sc3+ atoms.
DOI: 10.17188/1739034
title: Materials Data on Cu2SnTe3 by Materials Project

description: Cu2SnTe3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five equivalent SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six equivalent SnTe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Cu–Te bond lengths. Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with two equivalent SnTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.84–2.91 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra.
DOI: 10.17188/1739035
title: Materials Data on Sc2Cu2O5 by Materials Project

description: Sc2Cu2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.42 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.19 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the third O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with four equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to one Sc3+ and three Cu2+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra.
DOI: 10.17188/1739036
title: Materials Data on Li2Mn3SnO8 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: 10.17188/1739038
title: Materials Data on K4WO5 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: 10.17188/1739039
title: Materials Data on TbZnAgAs2 by Materials Project

description: TbAgZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded to six As3- atoms to form TbAs6 octahedra that share corners with six equivalent AgAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent TbAs6 octahedra, edges with three equivalent AgAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.89 Å) and three longer (3.03 Å) Tb–As bond lengths. Ag1+ is bonded to four As3- atoms to form AgAs4 tetrahedra that share corners with six equivalent TbAs6 octahedra, corners with six equivalent AgAs4 tetrahedra, edges with three equivalent TbAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are three shorter (2.62 Å) and one longer (2.71 Å) Ag–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent TbAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent TbAs6 octahedra, and edges with three equivalent AgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are three shorter (2.64 Å) and one longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Tb3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted AsTb3Zn3Ag pentagonal bipyramids that share corners with three equivalent AsTb3ZnAg3 pentagonal bipyramids and edges with twelve AsTb3Zn3Ag pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Tb3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing AsTb3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1739040
title: Materials Data on U4B3C5 by Materials Project

description: U4B3C5 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one U4B3C5 sheet oriented in the (0, 0, 1) direction. there are four inequivalent U+4.25+ sites. In the first U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.37 Å) and four longer (2.46 Å) U–C bond lengths. In the second U+4.25+ site, U+4.25+ is bonded in a 7-coordinate geometry to seven C4- atoms. There are a spread of U–C bond distances ranging from 2.35–2.71 Å. In the third U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.33 Å) and four longer (2.46 Å) U–C bond lengths. In the fourth U+4.25+ site, U+4.25+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing UC5 square pyramids. There are one shorter (2.36 Å) and four longer (2.46 Å) U–C bond lengths. There are three inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.58 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.58 Å. In the third B1+ site, B1+ is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.57 Å) and two longer (1.79 Å) B–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to five U+4.25+ and one C4- atom to form CU5C octahedra that share corners with four equivalent CU5C octahedra and edges with eight CU5B octahedra. The corner-sharing octahedral tilt angles are 14°. The C–C bond length is 1.49 Å. In the second C4- site, C4- is bonded to five U+4.25+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°. In the third C4- site, C4- is bonded to five U+4.25+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth C4- site, C4- is bonded to five U+4.25+ and one B1+ atom to form a mixture of distorted edge and corner-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°. In the fifth C4- site, C4- is bonded in a 3-coordinate geometry to two equivalent U+4.25+, two equivalent B1+, and one C4- atom.
DOI: 10.17188/1739041
title: Materials Data on MoPb3Cl2O5 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: 10.5281/zenodo.4498267
title: TheyBuyForYou Knowledge Graph data dump

description: Data dump of the Knowledge Graph (KG) for the TheyBuyForYou project in RDF format containing procurement data and company data (for matching suppliers) for the period January 2019 to January 2021. In addition to the KG data dump in RDF, we have also made available the source data input for the KG, i.e., procurement release data from OpenOpps and company data (for matching suppliers) from OpenCorporates in JSON format.
DOI: 10.17188/1739042
title: Materials Data on KUClO3 by Materials Project

description: KUO3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.46 Å. There are one shorter (3.33 Å) and two longer (3.56 Å) K–Cl bond lengths. U6+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. Both U–Cl bond lengths are 2.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ and one Cl1- atom. The O–Cl bond length is 2.96 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one U6+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U6+, and one O2- atom.
DOI: 10.17188/1739043
title: Materials Data on Fe3OF5 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: 10.17188/1739044
title: Materials Data on Li2AlCoO4 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: 10.17188/1739045
title: Materials Data on NaCa3MgFe(Si2O7)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: 10.17188/1739046
title: Materials Data on ErMg(BO2)5 by Materials Project

description: MgEr(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.37 Å. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Er3+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Er3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and two B3+ atoms.
DOI: 10.17188/1739047
title: Materials Data on PuAgAu2 by Materials Project

description: PuAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pu–Au bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Ag atoms. All Au–Ag bond lengths are 3.04 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1739048
title: Materials Data on Na3Tc by Materials Project

description: Na3Tc crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded in a see-saw-like geometry to four equivalent Tc3- atoms. There are two shorter (3.29 Å) and two longer (3.34 Å) Na–Tc bond lengths. Tc3- is bonded to twelve equivalent Na1+ atoms to form a mixture of corner and face-sharing TcNa12 cuboctahedra.
DOI: 10.17188/1739049
title: Materials Data on P2S3 by Materials Project

description: P2S3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two P2S3 clusters. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (1.94 Å) and two longer (2.14 Å) P–S bond lengths. In the second P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.06 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.12 Å) and one longer (2.18 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P3+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms.
DOI: 10.17188/1739050
title: Materials Data on Nd2(Al3Ir)3 by Materials Project

description: Nd2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Nd–Al bond distances ranging from 3.09–3.19 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.60–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.60–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Nd and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ir atoms.
DOI: 10.17188/1739051
title: Materials Data on LiNiPO4 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: 10.17188/1739052
title: Materials Data on Ce2ThO6 by Materials Project

description: ThCe2O6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.41 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.39 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra.
DOI: 10.17188/1739053
title: Materials Data on Li8CrFe7(PO4)12 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: 10.17188/1739054
title: Materials Data on ErTmZn2 by Materials Project

description: TmErZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.06 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.06 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.
DOI: 10.17188/1739055
title: Materials Data on Ga2FeCo by Materials Project

description: FeCoGa2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Fe–Ga bond lengths are 2.50 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.50 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1739056
title: Materials Data on V3H6CNO7 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: 10.17188/1739057
title: Materials Data on Co3P2(H2O3)4 by Materials Project

description: Co3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are five 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 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.