cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754201
title: Materials Data on Li6La3(SbO6)2 by Materials Project

description: Li6La3(SbO6)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.67 Å. There are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.72 Å. In the second La+2.67+ site, La+2.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.17 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom.
DOI: 10.17188/1754203
title: Materials Data on VP(H2O3)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: 10.17188/1754204
title: Materials Data on Hf4Ni3As8 by Materials Project

description: Hf4Ni3As8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Hf–As bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are four shorter (2.83 Å) and four longer (2.85 Å) Hf–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.31 Å. There are four inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 6-coordinate geometry to four equivalent Hf4+ and two equivalent Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four equivalent Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Hf4+ and four equivalent As+2.75- atoms. All As–As bond lengths are 2.71 Å. In the fourth As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Hf4+ and four equivalent As+2.75- atoms.
DOI: 10.17188/1754205
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.72–2.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1754206
title: Materials Data on MnV3O8 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: 10.17188/1754208
title: Materials Data on Ag2PdAu by Materials Project

description: PdAuAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdAuAg2 ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to two equivalent Ag atoms. Both Pd–Ag bond lengths are 2.66 Å. Au is bonded in a linear geometry to two equivalent Ag atoms. Both Au–Ag bond lengths are 2.64 Å. Ag is bonded in a linear geometry to one Pd and one Au atom.
DOI: 10.17188/1754209
title: Materials Data on Li2CoP2O7 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: 10.17188/1754210
title: Materials Data on KPu2F9 by Materials Project

description: KPu2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.18 Å. Pu4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pu–F bond distances ranging from 2.29–2.40 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Pu4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Pu4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Pu4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Pu4+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Pu4+ atoms.
DOI: 10.17188/1754211
title: Materials Data on CuC4(NO2)4 by Materials Project

description: CuO2(N2CO)2(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, two copper(ii) hydroxide molecules, and four N2CO clusters. In each N2CO cluster, C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.20 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a 1-coordinate geometry to one C4+ and one N+0.50- atom. The N–N bond length is 1.32 Å. In the second N+0.50- site, N+0.50- is bonded in a 1-coordinate geometry to one C4+ and one N+0.50- atom. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1754212
title: Materials Data on Na2NiPCO7 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: 10.17188/1754213
title: Materials Data on Mn2Fe3Co(PO4)6 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: 10.17188/1754214
title: Materials Data on LiFe2(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: 10.17188/1754215
title: Materials Data on Li2MnCoO4 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: 10.17188/1754216
title: Materials Data on BaGe2Au5 by Materials Project

description: BaAu5Ge2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to fourteen Au and three Ge atoms. There are a spread of Ba–Au bond distances ranging from 3.45–3.79 Å. There are a spread of Ba–Ge bond distances ranging from 3.72–3.80 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent Ba, five Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.12 Å. There are a spread of Au–Ge bond distances ranging from 2.59–2.83 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to three equivalent Ba, two equivalent Au, and two Ge atoms. There are one shorter (2.53 Å) and one longer (2.90 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to two equivalent Ba, two equivalent Au, and three Ge atoms. There are a spread of Au–Ge bond distances ranging from 2.58–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to one Ba and eight Au atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and five Au atoms.
DOI: 10.17188/1754217
title: Materials Data on CdInAsSe by Materials Project

description: CdInAsSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to one As3- and three equivalent Se2- atoms to form CdAsSe3 tetrahedra that share corners with six equivalent CdAsSe3 tetrahedra and corners with six equivalent InAs3Se tetrahedra. The Cd–As bond length is 2.66 Å. All Cd–Se bond lengths are 2.71 Å. In3+ is bonded to three equivalent As3- and one Se2- atom to form InAs3Se tetrahedra that share corners with six equivalent CdAsSe3 tetrahedra and corners with six equivalent InAs3Se tetrahedra. All In–As bond lengths are 2.67 Å. The In–Se bond length is 2.69 Å. As3- is bonded to one Cd2+ and three equivalent In3+ atoms to form AsCdIn3 tetrahedra that share corners with six equivalent AsCdIn3 tetrahedra and corners with six equivalent SeCd3In tetrahedra. Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form SeCd3In tetrahedra that share corners with six equivalent AsCdIn3 tetrahedra and corners with six equivalent SeCd3In tetrahedra.
DOI: 10.17188/1754219
title: Materials Data on V4(OF3)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: 10.17188/1754220
title: Materials Data on Fe3(AsO8)2 by Materials Project

description: Fe3(AsO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There is four shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1754221
title: Materials Data on Ba2CoWO6 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: 10.17188/1754222
title: Materials Data on K2PtI5O2 by Materials Project

description: K2PtO2I5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a distorted bent 120 degrees geometry to two equivalent O and two I atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) K–O bond lengths. There are one shorter (3.70 Å) and one longer (3.76 Å) K–I bond lengths. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Pt–I bond distances ranging from 2.67–2.92 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.90 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one Pt and one O atom. In the second I site, I is bonded in a 3-coordinate geometry to two equivalent K and one Pt atom. In the third I site, I is bonded in a distorted single-bond geometry to one Pt atom. In the fourth I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Pt atoms.
DOI: 10.17188/1754223
title: Materials Data on EuZrF6 by Materials Project

description: EuZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Eu2+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Eu–F bond distances ranging from 2.48–2.95 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.26 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Eu2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Eu2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1754225
title: Materials Data on P2W5O19 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: 10.17188/1754226
title: Materials Data on Er2AgAu by Materials Project

description: Er2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Er–Au bond lengths are 3.10 Å. All Er–Ag bond lengths are 3.10 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1754227
title: Materials Data on Tb3Ga5 by Materials Project

description: Tb3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.87–3.30 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.00–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Tb and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.08 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Tb and three Ga atoms.
DOI: 10.17188/1754228
title: Materials Data on ZrMoWO8 by Materials Project

description: ZrWMoO8 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.10 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent WO5 trigonal bipyramids. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of W–O bond distances ranging from 1.79–2.29 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one Mo6+ atom.
DOI: 10.17188/1754229
title: Materials Data on EuB12 by Materials Project

description: EuB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Eu–B bond lengths are 2.79 Å. B is bonded in a 7-coordinate geometry to two equivalent Eu and five equivalent B atoms. There is one shorter (1.73 Å) and four longer (1.79 Å) B–B bond length.
DOI: 10.17188/1754230
title: Materials Data on Li8(CoO2)5 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: 10.17188/1754231
title: Materials Data on LaPrIr2 by Materials Project

description: PrLaIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pr–Ir bond lengths are 3.11 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All La–Ir bond lengths are 3.11 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.
DOI: 10.17188/1754232
title: Materials Data on YbH12(CN3)3 by Materials Project

description: YbH12(CN3)3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.48 Å. In the second Yb3+ site, Yb3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Yb–N bond lengths are 2.45 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Yb3+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1754233
title: Materials Data on Li2Mn2CrO6 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: 10.17188/1754234
title: Materials Data on Y2Si3Pd by Materials Project

description: Y2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing YSi8Pd4 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.20 Å) Y–Pd bond lengths. There are four shorter (3.05 Å) and four longer (3.15 Å) Y–Si bond lengths. In the second Y site, Y is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.09 Å) Y–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Pd–Si bond lengths are 2.41 Å. Si is bonded in a 1-coordinate geometry to six Y, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å.