cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677316
title: Materials Data on K3MnF6 by Materials Project

description: K3MnF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MnF6 octahedra. All K–F bond lengths are 3.16 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. Mn3+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Mn3+ atom.
DOI: 10.17188/1677317
title: Materials Data on Sm5Si3NO12 by Materials Project

description: Sm5Si3NO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Sm–N bond length is 2.22 Å. There are a spread of Sm–O bond distances ranging from 2.42–2.93 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. N3- is bonded in a trigonal planar geometry to three equivalent Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom.
DOI: 10.17188/1677318
title: Materials Data on LiEr2Au by Materials Project

description: LiEr2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Li–Er bond lengths are 3.10 Å. Er is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Er–Au bond lengths are 3.10 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1677319
title: Materials Data on PPd6 by Materials Project

description: Pd6P crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to five Pd and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.81 Å. Both Pd–P bond lengths are 2.37 Å. In the second Pd site, Pd is bonded to eleven Pd and one P atom to form a mixture of distorted corner, edge, and face-sharing PdPPd11 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.66–3.10 Å. The Pd–P bond length is 2.56 Å. In the third Pd site, Pd is bonded to eleven Pd and one P atom to form a mixture of distorted corner, edge, and face-sharing PdPPd11 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–3.10 Å. The Pd–P bond length is 2.56 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four Pd and two equivalent P atoms. Both Pd–P bond lengths are 2.36 Å. In the fifth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with two equivalent PdPd12 cuboctahedra, edges with eight PdPPd11 cuboctahedra, and faces with twelve PdPPd11 cuboctahedra. Both Pd–Pd bond lengths are 3.10 Å. P is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1677320
title: Materials Data on Sr2YMnCu2O7 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: 10.17188/1677322
title: Materials Data on NbCr3(AgS4)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: 10.17188/1677323
title: Materials Data on UV2O6 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: 10.17188/1677324
title: Materials Data on KPr5(CCl5)2 by Materials Project

description: KPr5(CCl5)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.02–3.72 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are three shorter (2.91 Å) and three longer (3.26 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are three shorter (2.85 Å) and three longer (3.23 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to one K1+ and three Pr3+ atoms to form distorted corner-sharing ClKPr3 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Pr3+ atoms.
DOI: 10.17188/1677325
title: Materials Data on Cs6MoN4 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: 10.17188/1677326
title: Materials Data on LiCrP2O7 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: 10.17188/1677327
title: Materials Data on Ca3SiO by Materials Project

description: Ca3SiO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.19–3.51 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.57 Å. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded in a 12-coordinate geometry to twelve Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°.
DOI: 10.17188/1677328
title: Materials Data on LiV3(OF3)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: 10.17188/1677329
title: Materials Data on Cr2AgS4 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: 10.17188/1677330
title: Materials Data on Sc2HgOs by Materials Project

description: Sc2OsHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2OsHg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Os and one Hg atom. The Sc–Os bond length is 2.24 Å. The Sc–Hg bond length is 3.16 Å. Os is bonded in a linear geometry to two equivalent Sc atoms. Hg is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1677331
title: Materials Data on MnFe2Pb8F24 by Materials Project

description: MnFe2Pb8F24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.36–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–2.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.42–3.07 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Fe3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mn2+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra.
DOI: 10.17188/1677332
title: Materials Data on LaCuSi by Materials Project

description: LaCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing LaSi6 pentagonal pyramids. All La–Si bond lengths are 3.21 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1677333
title: Materials Data on Ag2Mo2O7 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: 10.17188/1677334
title: Materials Data on SmBi3(Ru2O7)2 by Materials Project

description: SmBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.23 Å) and six longer (2.56 Å) Sm–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent SmO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three equivalent Bi3+ atoms to form corner-sharing OSmBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1677335
title: Materials Data on GaC3 by Materials Project

description: GaC3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga3+ is bonded to twelve equivalent C1- atoms to form a mixture of face and corner-sharing GaC12 cuboctahedra. All Ga–C bond lengths are 2.35 Å. C1- is bonded in a square co-planar geometry to four equivalent Ga3+ atoms.
DOI: 10.17188/1677337
title: Materials Data on Cu2TeO6 by Materials Project

description: Cu2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.57 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one Te6+ atom.
DOI: 10.17188/1677338
title: Materials Data on Li2V3WO8 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: 10.17188/1677340
title: Materials Data on Sm3ErS4 by Materials Project

description: ErSm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded to six S atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.74 Å) and two longer (2.82 Å) Er–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.78 Å) and four longer (2.82 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.82 Å) and four longer (2.87 Å) Sm–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded to six Sm atoms to form a mixture of corner and edge-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to two equivalent Er and four Sm atoms to form SSm4Er2 octahedra that share corners with six equivalent SSm4Er2 octahedra and edges with twelve SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S site, S is bonded to two equivalent Er and four equivalent Sm atoms to form a mixture of corner and edge-sharing SSm4Er2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1677342
title: Materials Data on PrCuSn2 by Materials Project

description: PrCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Cu and ten Sn atoms. All Pr–Cu bond lengths are 3.52 Å. There are a spread of Pr–Sn bond distances ranging from 3.46–3.58 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.52–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Pr, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.80 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.
DOI: 10.17188/1677344
title: Materials Data on Mn4Se3N2 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: 10.17188/1677345
title: Materials Data on LiMn3NiO8 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: 10.17188/1677347
title: Materials Data on Li2Si2Ni2O7 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: 10.17188/1677348
title: Materials Data on Er4CdNi by Materials Project

description: Er4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Er–Ni bond lengths are 2.78 Å. All Er–Cd bond lengths are 3.38 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Er–Ni bond lengths are 2.78 Å. Both Er–Cd bond lengths are 3.44 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Er–Ni bond lengths are 3.43 Å. Both Er–Cd bond lengths are 3.20 Å. Ni is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.