cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747307
title: Materials Data on MgSn5 by Materials Project

description: MgSn5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Sn atoms. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Sn bond distances ranging from 3.27–3.44 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form a mixture of distorted face and corner-sharing SnMg3Sn9 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.28–3.41 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and one Sn atom.
DOI: 10.17188/1747308
title: Materials Data on FeP4(C2O5)2 by Materials Project

description: Fe(CO)4(P2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraphosphorus hexaoxide molecules and four Fe(CO)4 clusters. In each Fe(CO)4 cluster, Fe2+ is bonded in a trigonal pyramidal geometry to four C+0.50- atoms. There are a spread of Fe–C bond distances ranging from 1.78–1.81 Å. There are four inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.50- site, C+0.50- is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.50- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.50- atom.
DOI: 10.17188/1747309
title: Materials Data on LaB4ClO8 by Materials Project

description: LaB4O8Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to eight O and two equivalent Cl atoms. There are a spread of La–O bond distances ranging from 2.46–2.82 Å. There are one shorter (2.92 Å) and one longer (2.94 Å) La–Cl bond lengths. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one La and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. Cl is bonded in a bent 120 degrees geometry to two equivalent La atoms.
DOI: 10.17188/1747310
title: Materials Data on NaV5O8 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: 10.17188/1747311
title: Materials Data on Li2Mn2FeO6 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: 10.17188/1747312
title: Materials Data on K2RbBiF6 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: 10.17188/1747314
title: Materials Data on TmGa3Os by Materials Project

description: TmOsGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Os and ten Ga atoms. All Tm–Os bond lengths are 3.20 Å. There are eight shorter (2.93 Å) and two longer (3.20 Å) Tm–Ga bond lengths. Os is bonded to four equivalent Tm and eight equivalent Ga atoms to form distorted OsTm4Ga8 cuboctahedra that share corners with four equivalent OsTm4Ga8 cuboctahedra, edges with four equivalent GaTm6 octahedra, and faces with eight equivalent OsTm4Ga8 cuboctahedra. All Os–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tm atoms to form GaTm6 octahedra that share corners with six equivalent GaTm6 octahedra and edges with twelve equivalent OsTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Os atoms.
DOI: 10.17188/1747315
title: Materials Data on PrRe3O16 by Materials Project

description: PrRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrRe3O16 sheet oriented in the (1, 0, 0) direction. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.96 Å. There are three inequivalent Re sites. In the first 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. 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 1.72–1.77 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 1.74–1.80 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Pr and one Re atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O 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 Pr 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 single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Re atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Pr and 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 single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1747316
title: Materials Data on Mg2Mn3InS8 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: 10.17188/1747317
title: Materials Data on Pm2NiGe by Materials Project

description: Pm2NiGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ge atoms. All Pm–Ni bond lengths are 3.12 Å. All Pm–Ge bond lengths are 3.12 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1747319
title: Materials Data on Sr2La14Mg4(Fe4O15)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: 10.17188/1747320
title: Materials Data on LiV5O7F 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: 10.17188/1747322
title: Materials Data on Eu3U by Materials Project

description: UEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (3.82 Å) and six longer (4.41 Å) U–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.82 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent U and eight equivalent Eu atoms.
DOI: 10.17188/1747323
title: Materials Data on SrLaGa3O7 by Materials Project

description: SrLaGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.95 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four OSrLa2Ga tetrahedra and edges with two equivalent OSr2LaGa tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ga2 tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent La3+, and one Ga3+ atom to form distorted OSrLa2Ga tetrahedra that share corners with six OSr2Ga2 tetrahedra and edges with two OLa2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr2LaGa tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one La3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ga3+ atoms.
DOI: 10.17188/1747324
title: Materials Data on GdDyIr2 by Materials Project

description: DyGdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Dy–Ir bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 2.98 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.
DOI: 10.17188/1747325
title: Materials Data on Sr2Fe2S2OF2 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: 10.17188/1747329
title: Materials Data on LiV6O7F5 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: 10.17188/1747330
title: Materials Data on LiCrAsCO7 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: 10.17188/1747331
title: Materials Data on Sr2ZrCoO6 by Materials Project

description: Sr2CoZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent CoO6 octahedra. There are eight shorter (2.81 Å) and four longer (2.82 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.87 Å) and four longer (1.90 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Co4+ atom.
DOI: 10.17188/1747332
title: Materials Data on Lu2Ga2O5 by Materials Project

description: Lu2Ga2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.50 Å. In the second Lu3+ site, Lu3+ is bonded to twelve O2- atoms to form LuO12 cuboctahedra that share corners with four equivalent LuO12 cuboctahedra, faces with four equivalent LuO12 cuboctahedra, and faces with eight equivalent GaO5 square pyramids. There are eight shorter (2.64 Å) and four longer (2.75 Å) Lu–O bond lengths. Ga2+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five equivalent GaO5 square pyramids and faces with four equivalent LuO12 cuboctahedra. There is four shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Lu3+ and two equivalent Ga2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Ga2+ atoms.
DOI: 10.17188/1747333
title: Materials Data on Sm2Co17 by Materials Project

description: Sm2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.98–3.27 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Sm–Co bond distances ranging from 2.91–3.16 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.66 Å. In the second Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with twenty-two CoSm2Co10 cuboctahedra, edges with ten CoSm3Co9 cuboctahedra, and faces with eighteen CoSm2Co10 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.42 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two Sm and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoSm2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.58 Å. In the fourth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.44 Å.
DOI: 10.17188/1747334
title: Materials Data on ErBeO3 by Materials Project

description: BeErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.78 Å. Er is bonded to twelve equivalent O atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Er–O bond lengths are 2.51 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Er atoms.
DOI: 10.17188/1747335
title: Materials Data on Li4Fe2Co3Sb3O16 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: 10.17188/1747336
title: Materials Data on Cs2PrCuCl6 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: 10.17188/1747337
title: Materials Data on BePt2Au by Materials Project

description: BePt2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePt2Au ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.04 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Au2+ atom. The Pt–Au bond length is 2.62 Å. Au2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1747338
title: Materials Data on BaSrY(CuO2)4 by Materials Project

description: BaSrY(CuO2)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.74–2.95 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.43 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.28 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu+2.25+ atoms.
DOI: 10.17188/1747341
title: Materials Data on V3Zn2O8 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: 10.17188/1747342
title: Materials Data on Li2VF4 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