cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284397
title: Materials Data on Ca2Al2Si(HO4)2 by Materials Project

description: Ca2Al2Si(HO4)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. All Si–O bond lengths are 1.65 Å. There are two 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 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1284398
title: Materials Data on Ca5FePb3 by Materials Project

description: Ca5FePb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Fe and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing CaFe2Pb5 pentagonal bipyramids. Both Ca–Fe bond lengths are 3.10 Å. There are a spread of Ca–Pb bond distances ranging from 3.28–3.52 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.43 Å. Fe is bonded to six equivalent Ca atoms to form face-sharing FeCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1284399
title: Materials Data on YTi2CdO6F by Materials Project

description: YTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YO6F2 hexagonal bipyramids that share edges with two equivalent YO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.44 Å) and two longer (2.50 Å) Y–O bond lengths. Both Y–F bond lengths are 2.20 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent YO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent YO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.48 Å) and four longer (2.59 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ti4+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Y3+ and two equivalent Cd2+ atoms to form corner-sharing FY2Cd2 tetrahedra.
DOI: 10.17188/1284403
title: Materials Data on TmMoO4F (SG:14) 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: 10.17188/1284404
title: Materials Data on TmCoO3 (SG:62) 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: 10.17188/1284405
title: Materials Data on DyMoO4F (SG:14) 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: 10.17188/1284406
title: Materials Data on UV2O8 by Materials Project

description: UV2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.63 Å. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one V5+ atom.
DOI: 10.17188/1284407
title: Materials Data on EuMoO4F (SG:14) 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: 10.17188/1284408
title: Materials Data on ThCr(IO5)2 by Materials Project

description: ThCr(O5I)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.72 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Th4+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.60 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
DOI: 10.17188/1284409
title: Materials Data on Fe2O3 (SG:206) 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: 10.17188/1284410
title: Materials Data on Ba7Ca2Mn5O20 (SG:166) 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: 10.17188/1284411
title: Materials Data on Sr2CoReO6 (SG:14) 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: 10.17188/1284412
title: Materials Data on YbCoO3 by Materials Project

description: YbCoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.54 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Co3+ atoms.
DOI: 10.17188/1284413
title: Materials Data on Co2TeBr2O3 by Materials Project

description: Co2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Co2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. The Co–Br bond length is 2.62 Å. In the second Co2+ site, Co2+ is bonded in a distorted tetrahedral geometry to two O2- and two Br1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Co–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Co2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Co2+ atom.
DOI: 10.17188/1284414
title: Materials Data on Hf(MoO4)2 by Materials Project

description: HfMo2O8 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two HfMo2O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.07 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Mo–O bond distances ranging from 1.73–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.17188/1284416
title: Materials Data on Cs2NaVF6 (SG:166) 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: 10.17188/1284417
title: Materials Data on V2Cu2O7 by Materials Project

description: Cu2V2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra, corners with three equivalent CuO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with seven VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Cu2+ atom.
DOI: 10.17188/1284418
title: Materials Data on ThCd(MoO4)3 (SG:176) 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: 10.17188/1284419
title: Materials Data on Co5Te4(ClO6)2 (SG:15) 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: 10.17188/1284421
title: Materials Data on NdReMoO8 by Materials Project

description: NdMoReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one Re7+ atom.
DOI: 10.17188/1284422
title: Materials Data on TcPbO3 by Materials Project

description: TcPbO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the second Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the third Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Tc–O bond lengths are 1.99 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tc4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1284423
title: Materials Data on Cr(PO3)4 by Materials Project

description: Cr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.98 Å) and four longer (2.00 Å) Cr–O bond length. 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 CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–50°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.