cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742236
title: Materials Data on CoNiPt2 by Materials Project

description: Pt2CoNi crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Pt2CoNi sheets oriented in the (0, 0, 1) direction. Co2+ is bonded in a 6-coordinate geometry to three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.65 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to nine Pt2- and three equivalent Ni2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtNi3Pt9 cuboctahedra. There are six shorter (2.72 Å) and three longer (2.94 Å) Pt–Pt bond lengths. All Pt–Ni bond lengths are 2.68 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and three equivalent Pt2- atoms to form a mixture of distorted corner and edge-sharing PtCo3Pt3 cuboctahedra. Ni2+ is bonded in a 6-coordinate geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1742237
title: Materials Data on CeMg14Ni by Materials Project

description: Mg14CeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.33 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, two equivalent Ce, and one Ni atom. There are two shorter (3.02 Å) and two longer (3.29 Å) Mg–Mg bond lengths. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ce bond lengths. The Mg–Ni bond length is 2.87 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.50 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. The Mg–Ce bond length is 3.24 Å. The Mg–Ni bond length is 3.09 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one Ni atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Ni bond length is 2.87 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. The Mg–Ce bond length is 3.19 Å. Ce is bonded to ten Mg and two equivalent Ni atoms to form distorted CeMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Ce–Ni bond lengths are 3.03 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.
DOI: 10.17188/1742238
title: Materials Data on Ba2GdGaSe5 by Materials Project

description: Ba2GdGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.62 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share edges with two equivalent GdSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Gd–Se bond distances ranging from 2.85–3.07 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent GdSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.38–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Gd3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.
DOI: 10.17188/1742239
title: Materials Data on Cs3AlCl6 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: 10.17188/1742241
title: Materials Data on Rb2CoO3 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: 10.17188/1742242
title: Materials Data on CrRe3 by Materials Project

description: CrRe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Re atoms to form CrRe12 cuboctahedra that share corners with twelve equivalent CrRe12 cuboctahedra, edges with twenty-four equivalent ReCr4Re8 cuboctahedra, faces with six equivalent CrRe12 cuboctahedra, and faces with twelve equivalent ReCr4Re8 cuboctahedra. All Cr–Re bond lengths are 2.73 Å. Re is bonded to four equivalent Cr and eight equivalent Re atoms to form ReCr4Re8 cuboctahedra that share corners with twelve equivalent ReCr4Re8 cuboctahedra, edges with eight equivalent CrRe12 cuboctahedra, edges with sixteen equivalent ReCr4Re8 cuboctahedra, faces with four equivalent CrRe12 cuboctahedra, and faces with fourteen equivalent ReCr4Re8 cuboctahedra. All Re–Re bond lengths are 2.73 Å.
DOI: 10.17188/1742243
title: Materials Data on Li2Fe3(CoO4)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: 10.17188/1742244
title: Materials Data on La3Sn5 by Materials Project

description: La3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.67 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.36–3.60 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five La and four Sn atoms. There are two shorter (3.08 Å) and two longer (3.28 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six La and four Sn atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms.
DOI: 10.17188/1742245
title: Materials Data on RuN6Cl3O2 by Materials Project

description: RuNCl2N2(NO)2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four chloramine molecules, four dichloro(imino)ruthenium molecules, four nitrogen molecules, and eight nitroxyl molecules.
DOI: 10.17188/1742247
title: Materials Data on MgMo3 by Materials Project

description: MgMo3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Mo atoms. There are eight shorter (2.76 Å) and six longer (3.19 Å) Mg–Mo bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four equivalent Mg and four equivalent Mo atoms to form a mixture of distorted edge, face, and corner-sharing MoMg4Mo4 tetrahedra. All Mo–Mo bond lengths are 2.76 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Mo atoms.
DOI: 10.17188/1742248
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1742250
title: Materials Data on PrIn4Ni by Materials Project

description: PrNiIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Pr–Ni bond lengths are 3.46 Å. There are a spread of Pr–In bond distances ranging from 3.27–3.70 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Pr and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.55–2.76 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four equivalent Pr and six In atoms. There are four shorter (3.16 Å) and two longer (3.21 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Pr, one Ni, and four equivalent In atoms. In the third In site, In is bonded in a 12-coordinate geometry to three equivalent Pr, three equivalent Ni, and one In atom.
DOI: 10.17188/1742251
title: Materials Data on Li(FeO2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742252
title: Materials Data on PmTmAl2 by Materials Project

description: TmPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Tm–Al bond lengths are 3.14 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.14 Å. Al is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Pm atoms.
DOI: 10.17188/1742253
title: Materials Data on Li3FeB4O9 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: 10.17188/1742254
title: Materials Data on Zr(ZnN)4 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: 10.17188/1742255
title: Materials Data on Hf2CN by Materials Project

description: Hf2CN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded to three equivalent C and three equivalent N atoms to form a mixture of edge and corner-sharing HfC3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–C bond lengths are 2.29 Å. All Hf–N bond lengths are 2.31 Å. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent NHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 1°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with six equivalent CHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent NHf6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1742256
title: Materials Data on MnNbO4 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: 10.17188/1742257
title: Materials Data on CaCd(WO4)2 by Materials Project

description: CaCd(WO4)2 is Zircon-derived 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 2.43–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.83 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W6+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W6+, and one Cd2+ atom.
DOI: 10.17188/1742258
title: Materials Data on Rb2GaHgI6 by Materials Project

description: Rb2HgGaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent GaI6 octahedra. All Rb–I bond lengths are 4.22 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.07 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.89 Å. I1- is bonded to four equivalent Rb1+, one Hg1+, and one Ga3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4GaHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1742259
title: Materials Data on Li4Ti4Mn(Co2O9)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: 10.17188/1742260
title: Materials Data on Zr2MoPd by Materials Project

description: Zr2MoPd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2MoPd ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Mo and one Pd atom. The Zr–Mo bond length is 2.24 Å. The Zr–Pd bond length is 2.49 Å. Mo is bonded in a linear geometry to two equivalent Zr atoms. Pd is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1742261
title: Materials Data on Sr2VClO4 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: 10.17188/1742262
title: Materials Data on Ba3MnNb2O9 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: 10.17188/1742263
title: Materials Data on Pr2Ge2Ru by Materials Project

description: Pr2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.13–3.39 Å. There are a spread of Pr–Ge bond distances ranging from 3.05–3.34 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Pr–Ru bond lengths are 3.47 Å. There are a spread of Pr–Ge bond distances ranging from 3.00–3.46 Å. Ru is bonded in a 4-coordinate geometry to six Pr and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Pr and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr, one Ru, and one Ge atom. The Ge–Ge bond length is 2.74 Å.
DOI: 10.17188/1742264
title: Materials Data on Ti3FeCo2(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: 10.17188/1742265
title: Materials Data on UTeSe by Materials Project

description: USeTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to five equivalent Te2- and four equivalent Se2- atoms. There are four shorter (3.25 Å) and one longer (3.31 Å) U–Te bond lengths. There are a spread of U–Se bond distances ranging from 2.89–2.97 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.67 Å. There are a spread of Te–Se bond distances ranging from 3.42–3.91 Å. Se2- is bonded to four equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing SeU4Te6 tetrahedra.
DOI: 10.17188/1742266
title: Materials Data on TmFeCu by Materials Project

description: TmFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.99 Å) and two longer (3.05 Å) Tm–Fe bond lengths. There are four shorter (2.96 Å) and two longer (3.10 Å) Tm–Cu bond lengths. Fe is bonded to six equivalent Tm, two equivalent Fe, and four equivalent Cu atoms to form FeTm6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuTm6Fe4Cu2 cuboctahedra, corners with ten equivalent FeTm6Fe2Cu4 cuboctahedra, edges with six equivalent FeTm6Fe2Cu4 cuboctahedra, faces with six equivalent FeTm6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuTm6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. All Fe–Cu bond lengths are 2.58 Å. Cu is bonded to six equivalent Tm, four equivalent Fe, and two equivalent Cu atoms to form CuTm6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeTm6Fe2Cu4 cuboctahedra, corners with ten equivalent CuTm6Fe4Cu2 cuboctahedra, edges with six equivalent CuTm6Fe4Cu2 cuboctahedra, faces with six equivalent CuTm6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeTm6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.
DOI: 10.17188/1742267
title: Materials Data on LiNbWO7 by Materials Project

description: Li2O2(NbWO6)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two Li2O2 ribbons oriented in the (1, 0, 0) direction and one NbWO6 framework. In each Li2O2 ribbon, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.90 Å. O is bonded in a bent 150 degrees geometry to two equivalent Li atoms. In the NbWO6 framework, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are four shorter (1.99 Å) and two longer (2.03 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Nb atoms.
DOI: 10.17188/1742269
title: Materials Data on AcRh2Pb by Materials Project

description: AcRh2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Ac–Rh bond lengths are 3.07 Å. All Ac–Pb bond lengths are 3.55 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Ac and four equivalent Pb atoms. All Rh–Pb bond lengths are 3.07 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ac and eight equivalent Rh atoms.
DOI: 10.17188/1742270
title: Materials Data on KNa2P by Materials Project

description: KNa2P is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two potassium molecules and two Na2P clusters. In each Na2P cluster, Na1+ is bonded in a single-bond geometry to one P3- atom. The Na–P bond length is 2.67 Å. P3- is bonded in a linear geometry to two equivalent Na1+ atoms.