cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694711
title: Materials Data on Ta6Cr(CS2)3 by Materials Project

description: Ta6Cr(CS2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, corners with three equivalent CrS6 octahedra, and edges with nine TaC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. There are two shorter (2.52 Å) and one longer (2.53 Å) Ta–S bond lengths. In the second Ta+3.67+ site, Ta+3.67+ is bonded to three C4- and three S2- atoms to form TaC3S3 octahedra that share corners with three TaC3S3 octahedra, edges with nine TaC3S3 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and two longer (2.23 Å) Ta–C bond lengths. All Ta–S bond lengths are 2.56 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent TaC3S3 octahedra and faces with two equivalent TaC3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Cr trigonal pyramids, edges with six equivalent CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. In the second C4- site, C4- is bonded to six Ta+3.67+ atoms to form CTa6 octahedra that share corners with six STa3Cr trigonal pyramids, edges with six CTa6 octahedra, and edges with six STa3Cr trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the second S2- site, S2- is bonded to three Ta+3.67+ and one Cr2+ atom to form distorted STa3Cr trigonal pyramids that share corners with three CTa6 octahedra, corners with seven STa3Cr trigonal pyramids, edges with three CTa6 octahedra, and edges with two equivalent STa3Cr trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–11°.
DOI: 10.17188/1694712
title: Materials Data on Ca8Ti3Mn5O24 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: 10.17188/1694713
title: Materials Data on Tb5Ir3 by Materials Project

description: Tb5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six equivalent Ir atoms to form a mixture of distorted edge, face, and corner-sharing TbIr6 octahedra. The corner-sharing octahedral tilt angles are 36°. All Tb–Ir bond lengths are 3.02 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Tb–Ir bond distances ranging from 2.87–3.32 Å. Ir is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1694714
title: Materials Data on MnP4O11 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: 10.17188/1694715
title: Materials Data on ZrMnNi by Materials Project

description: ZrMnNi1.0 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Mn, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.08 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and four longer (2.94 Å) Zr–Mn bond lengths. All Zr–Ni bond lengths are 2.94 Å. Mn is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Mn4Ni2 cuboctahedra, corners with ten equivalent MnZr6Mn2Ni4 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Mn4Ni2 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded to six equivalent Zr, four equivalent Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with eight equivalent MnZr6Mn2Ni4 cuboctahedra, corners with ten equivalent NiZr6Mn4Ni2 cuboctahedra, edges with six equivalent NiZr6Mn4Ni2 cuboctahedra, faces with six equivalent NiZr6Mn4Ni2 cuboctahedra, and faces with twelve equivalent MnZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1694716
title: Materials Data on Li3(CoO2)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: 10.17188/1694717
title: Materials Data on SmCuSb2 by Materials Project

description: SmCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.21 Å) and four longer (3.31 Å) Sm–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.68 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1694718
title: Materials Data on NdLuS3 by Materials Project

description: LuNdS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Lu–S bond distances ranging from 2.61–2.71 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form distorted corner-sharing SNd2Lu2 tetrahedra.
DOI: 10.17188/1694719
title: Materials Data on BaTbO3 by Materials Project

description: BaTbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.27–2.31 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.25–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Tb4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Tb4+ atoms.
DOI: 10.17188/1694720
title: Materials Data on Li4Mn2Co3Te3O16 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: 10.17188/1694721
title: Materials Data on K(MoS)3 by Materials Project

description: K(MoS)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three equivalent S atoms. All K–S bond lengths are 3.11 Å. Mo is bonded in a distorted see-saw-like geometry to four equivalent S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. S is bonded in a 5-coordinate geometry to one K and four equivalent Mo atoms.
DOI: 10.17188/1694722
title: Materials Data on Ca2Eu(CuO3)2 by Materials Project

description: Ca2Eu(CuO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.97 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.89 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OCa2Eu2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom to form a mixture of distorted edge and corner-sharing OCa2Eu2Cu trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Eu3+, and two Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Eu3+, and one Cu+2.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, two equivalent Eu3+, and one Cu+2.50+ atom.
DOI: 10.17188/1694723
title: Materials Data on Zr3TiFe8 by Materials Project

description: Fe8TiZr3 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.90–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Fe atoms. The Zr–Ti bond length is 3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Fe atoms. All Zr–Ti bond lengths are 3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.91 Å. Ti is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.88–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Ti2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5TiFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.48 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ti, and six Fe atoms to form FeZr3Ti3Fe6 cuboctahedra that share corners with eighteen FeZr4Ti2Fe6 cuboctahedra, edges with six equivalent FeZr3Ti3Fe6 cuboctahedra, and faces with eighteen FeZr4Ti2Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Ti2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ti2Fe6 cuboctahedra.
DOI: 10.17188/1694724
title: Materials Data on Ca4Mn3CrO12 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: 10.17188/1694725
title: Materials Data on Tb2NiIr by Materials Project

description: Tb2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ni atoms. All Tb–Ir bond lengths are 2.97 Å. All Tb–Ni bond lengths are 2.97 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1694726
title: Materials Data on FeCu2(SO4)2 by Materials Project

description: FeCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.96 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+ and two equivalent Cu1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one S6+ atom.
DOI: 10.17188/1694727
title: Materials Data on La3PtI3 by Materials Project

description: La3PtI3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La is bonded to two equivalent Pt and four equivalent I atoms to form a mixture of edge and corner-sharing LaPt2I4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both La–Pt bond lengths are 2.96 Å. There are two shorter (3.33 Å) and two longer (3.45 Å) La–I bond lengths. Pt is bonded to six equivalent La atoms to form edge-sharing PtLa6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent La atoms.
DOI: 10.17188/1694728
title: Materials Data on TmB2Os by Materials Project

description: TmOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Tm–B bond distances ranging from 2.58–2.91 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.24–2.26 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) B–B bond length.
DOI: 10.17188/1694729
title: Materials Data on TaCoB by Materials Project

description: TaCoB crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.77 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.47 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to seven Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.57–2.69 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.45 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Co and five B atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Ta–Co bond lengths. There are four shorter (2.42 Å) and one longer (2.43 Å) Ta–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. Both Co–Co bond lengths are 2.50 Å. There are two shorter (2.11 Å) and two longer (2.26 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, two Co, and four B atoms. Both Co–Co bond lengths are 2.42 Å. There are a spread of Co–B bond distances ranging from 2.15–2.32 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. There are two shorter (2.16 Å) and two longer (2.31 Å) Co–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to five Ta and four Co atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta and three Co atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ta and six Co atoms.
DOI: 10.17188/1694730
title: Materials Data on Pu3Si2 by Materials Project

description: Pu3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a square co-planar geometry to four equivalent Si atoms. All Pu–Si bond lengths are 2.90 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (2.90 Å) and four longer (3.00 Å) Pu–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Pu and one Si atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1694731
title: Materials Data on LiTb(WO4)2 by Materials Project

description: LiTbW2O8 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent TbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Li–O bond distances ranging from 2.09–2.48 Å. Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Tb–O bond distances ranging from 2.25–2.38 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TbO6 pentagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of W–O bond distances ranging from 1.83–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Tb3+, and one W6+ atom.