cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652276
title: Materials Data on Ce2S3O16 by Materials Project

description: Ce2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.88 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.72 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Ce and one S atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Ce atoms.
DOI: 10.17188/1652278
title: Materials Data on Hg4BiSe2Cl5 by Materials Project

description: Hg4BiSe2Cl5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to one Hg2+, one Se2-, and two Cl1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–Se bond length is 2.61 Å. There are one shorter (3.31 Å) and one longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Hg2+, one Se2-, and four Cl1- atoms. The Hg–Se bond length is 2.62 Å. There are a spread of Hg–Cl bond distances ranging from 3.29–3.60 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and three Cl1- atoms to form distorted HgSe2Cl3 square pyramids that share corners with three equivalent BiCl6 octahedra and an edgeedge with one HgSe2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 45–74°. Both Hg–Se bond lengths are 2.54 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Se2- and four Cl1- atoms. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.53 Å. Bi1+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent BiCl6 octahedra and corners with three equivalent HgSe2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.65–2.90 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Hg2+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one Bi1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi1+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Hg2+ and one Bi1+ atom.
DOI: 10.17188/1652279
title: Materials Data on TiI2 by Materials Project

description: TiI2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiI2 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to six equivalent I1- atoms to form edge-sharing TiI6 octahedra. All Ti–I bond lengths are 2.84 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms.
DOI: 10.17188/1652280
title: Materials Data on MgSO11 by Materials Project

description: MgSO9O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four oxygen molecules and two MgSO9 ribbons oriented in the (1, 0, 0) direction. In each MgSO9 ribbon, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.60 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Mg and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom.
DOI: 10.17188/1652282
title: Materials Data on Na2O by Materials Project

description: Na2O crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with ten equivalent NaO5 square pyramids, corners with six equivalent NaO4 tetrahedra, edges with six NaO5 square pyramids, and edges with six equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with six NaO5 square pyramids, corners with ten equivalent NaO4 tetrahedra, edges with six NaO5 square pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with ten NaO5 square pyramids, corners with six equivalent NaO4 tetrahedra, edges with six NaO5 square pyramids, and edges with six equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.55–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 9-coordinate geometry to nine Na1+ atoms. In the second O2- site, O2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.
DOI: 10.17188/1652283
title: Materials Data on La5Si3 by Materials Project

description: La5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LaSi6 octahedra. The corner-sharing octahedral tilt angles are 35°. All La–Si bond lengths are 3.26 Å. In the second La+2.40+ site, La+2.40+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of La–Si bond distances ranging from 3.08–3.63 Å. Si4- is bonded in a 9-coordinate geometry to nine La+2.40+ atoms.
DOI: 10.17188/1652284
title: Materials Data on Ca8Fe3N8 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: 10.17188/1652285
title: Materials Data on K(Mo3S4)2 by Materials Project

description: K(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.87 Å) and six longer (3.28 Å) K–S bond lengths. Mo+2.50+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Mo+2.50+ atoms.
DOI: 10.17188/1652286
title: Materials Data on Li(FeO2)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: 10.17188/1652287
title: Materials Data on Mn2P2O7 by Materials Project

description: Mn2P2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.38 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1652288
title: Materials Data on W5(O2F11)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: 10.17188/1652289
title: Materials Data on Co2N16O9 by Materials Project

description: Co2N5(N2)4(NO3)3 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, six nitric acid molecules, four triazane molecules, and two Co2N5 clusters. In each Co2N5 cluster, Co2+ is bonded in a trigonal planar geometry to three N+0.88+ atoms. There is two shorter (1.59 Å) and one longer (1.67 Å) Co–N bond length. There are two inequivalent N+0.88+ sites. In the first N+0.88+ site, N+0.88+ is bonded in a bent 150 degrees geometry to two equivalent Co2+ atoms. In the second N+0.88+ site, N+0.88+ is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1652290
title: Materials Data on Ac3Dy by Materials Project

description: Ac3Dy is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Dy atoms to form AcAc8Dy4 cuboctahedra that share corners with twelve equivalent AcAc8Dy4 cuboctahedra, edges with eight equivalent DyAc12 cuboctahedra, edges with sixteen AcAc8Dy4 cuboctahedra, faces with four equivalent DyAc12 cuboctahedra, and faces with fourteen AcAc8Dy4 cuboctahedra. There are four shorter (3.89 Å) and four longer (3.90 Å) Ac–Ac bond lengths. All Ac–Dy bond lengths are 3.89 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Dy atoms to form AcAc8Dy4 cuboctahedra that share corners with four equivalent AcAc8Dy4 cuboctahedra, corners with eight equivalent DyAc12 cuboctahedra, edges with twenty-four AcAc8Dy4 cuboctahedra, faces with six equivalent DyAc12 cuboctahedra, and faces with twelve AcAc8Dy4 cuboctahedra. All Ac–Dy bond lengths are 3.90 Å. Dy is bonded to twelve Ac atoms to form DyAc12 cuboctahedra that share corners with four equivalent DyAc12 cuboctahedra, corners with eight equivalent AcAc8Dy4 cuboctahedra, edges with eight equivalent DyAc12 cuboctahedra, edges with sixteen equivalent AcAc8Dy4 cuboctahedra, faces with four equivalent DyAc12 cuboctahedra, and faces with fourteen AcAc8Dy4 cuboctahedra.
DOI: 10.17188/1652292
title: Materials Data on Cr4Ni by Materials Project

description: Cr4Ni crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Ni atoms. Both Cr–Cr bond lengths are 2.48 Å. Both Cr–Ni bond lengths are 2.46 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to eight Cr atoms. There are four shorter (2.44 Å) and two longer (2.50 Å) Cr–Cr bond lengths. Ni is bonded in a 12-coordinate geometry to four equivalent Cr atoms.
DOI: 10.17188/1652293
title: Materials Data on B40H51F3 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: 10.17188/1652294
title: Materials Data on V2(OF)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: 10.17188/1652295
title: Materials Data on Cr9(PO4)8 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: 10.17188/1652296
title: Materials Data on LiV2OF5 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: 10.17188/1652298
title: Materials Data on P2PbO8 by Materials Project

description: Pb(PO3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Pb(PO3)2 framework. In the Pb(PO3)2 framework, Pb is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom.
DOI: 10.17188/1652299
title: Materials Data on Dy2GaNi2 by Materials Project

description: Dy2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.86 Å) and four longer (2.97 Å) Dy–Ni bond lengths. There are two shorter (3.16 Å) and two longer (3.25 Å) Dy–Ga bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent Dy, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–Ga bond lengths are 2.55 Å. Ga is bonded to eight equivalent Dy and four equivalent Ni atoms to form a mixture of edge and face-sharing GaDy8Ni4 cuboctahedra.
DOI: 10.17188/1652300
title: Materials Data on NaNi4(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: 10.17188/1652301
title: Materials Data on K4Gd2C3O9F4 by Materials Project

description: K4Gd2C3O9F4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. There are a spread of K–F bond distances ranging from 2.56–2.92 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.07 Å. Both K–F bond lengths are 2.95 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.85–2.91 Å. Both K–F bond lengths are 2.70 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.44–2.70 Å. There are a spread of Gd–F bond distances ranging from 2.25–2.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Gd3+ atoms.
DOI: 10.17188/1652303
title: Materials Data on CaV2Bi2(PbO5)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: 10.17188/1652304
title: Materials Data on Ba3ZrIr2O9 by Materials Project

description: Ba3ZrIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.94 Å) and six longer (2.99 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Ir4+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.