cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739476
title: Materials Data on CaCo3(SiO3)4 by Materials Project

description: CaCo3(SiO3)4 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.74 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.20 Å. In the third Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Co–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms.
DOI: 10.17188/1739478
title: Materials Data on Li5Ni3(SnO5)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: 10.17188/1739479
title: Materials Data on Cs2MoO8 by Materials Project

description: Cs2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.58 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.39 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are four shorter (2.00 Å) and four longer (2.01 Å) Mo–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom.
DOI: 10.17188/1739480
title: Materials Data on LiVF5 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: 10.17188/1739481
title: Materials Data on WO2 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: 10.17188/1739483
title: Materials Data on Y2Mn3Sb3O14 by Materials Project

description: Y2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.53 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.61 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.57 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Mn+2.33+ atoms to form OY2Mn2 tetrahedra that share corners with six OY2Mn2 tetrahedra and an edgeedge with one OY2MnSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OY2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Mn+2.33+, and two Sb5+ atoms.
DOI: 10.17188/1739484
title: Materials Data on SrO4 by Materials Project

description: SrO4 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one SrO4 cluster. Sr is bonded in a linear geometry to two equivalent O atoms. Both Sr–O bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.
DOI: 10.17188/1739485
title: Materials Data on Li6Mn2O5F2 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: 10.17188/1739486
title: Materials Data on KNa2AsF6 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: 10.17188/1739487
title: Materials Data on Pr9(Ni13P6)2 by Materials Project

description: Pr9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.19 Å. All Pr–P bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.14 Å. All Pr–P bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.12 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Pr–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Pr, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Pr and eight Ni atoms. There are two shorter (2.39 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Pr, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the seventh Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.36 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Pr, one Ni, and three P atoms. There are one shorter (2.24 Å) and two longer (2.36 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms.
DOI: 10.17188/1739488
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.70 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1739489
title: Materials Data on Mg2Ti3CoS8 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: 10.17188/1739490
title: Materials Data on LiV(PO3)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: 10.17188/1739491
title: Materials Data on DyRe3O16 by Materials Project

description: (Dy(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Dy(ReO5)3 framework. In the Dy(ReO5)3 framework, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.55 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.73 Å) and two longer (1.78 Å) Re–O bond length. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Dy atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Dy atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Dy atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a linear geometry to one Dy and one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one Re atom.
DOI: 10.17188/1739492
title: Materials Data on AsO2 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: 10.17188/1739494
title: Materials Data on Li(Mg2Si)4 by Materials Project

description: Li(Mg2Si)4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.84 Å. Mg is bonded in a 5-coordinate geometry to one Li and four Si atoms. There are one shorter (2.72 Å) and three longer (2.80 Å) Mg–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1739495
title: Materials Data on As2O3 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: 10.17188/1739496
title: Materials Data on K2H2C2O5 by Materials Project

description: K2C2O4H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.05 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C3+ atom.
DOI: 10.17188/1739497
title: Materials Data on NiSn2Au by Materials Project

description: NiAuSn2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to two equivalent Au and six equivalent Sn atoms. Both Ni–Au bond lengths are 2.69 Å. All Ni–Sn bond lengths are 2.66 Å. Au is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six equivalent Sn atoms. All Au–Sn bond lengths are 2.88 Å. Sn is bonded in a 6-coordinate geometry to three equivalent Ni and three equivalent Au atoms.
DOI: 10.17188/1739498
title: Materials Data on Sr3Co3O8 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: 10.17188/1739499
title: Materials Data on Nd3Si11Pt23 by Materials Project

description: Nd3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing NdPt8 cuboctahedra. All Nd–Pt bond lengths are 3.17 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Nd2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.44 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.51 Å) and three longer (2.52 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.
DOI: 10.17188/1739501
title: Materials Data on CoNiO3 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: 10.17188/1739502
title: Materials Data on KLiSm2(MoO4)4 by Materials Project

description: KLiSm2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.19 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.63 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.54 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sm3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1739503
title: Materials Data on Ba3TiO5 by Materials Project

description: Ba3TiO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.08 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.