cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758117
title: Materials Data on Y(Fe2Ge)2 by Materials Project

description: YFe4Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Ge atoms. There are a spread of Y–Fe bond distances ranging from 3.05–3.40 Å. There are two shorter (2.95 Å) and four longer (2.97 Å) Y–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent Y, four Fe, and four equivalent Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.68 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Fe, and three equivalent Ge atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Fe–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to three equivalent Y and seven Fe atoms.
DOI: 10.17188/1758118
title: Materials Data on Na2CoO3 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: 10.17188/1758119
title: Materials Data on Mn3(Ni17O20)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: 10.17188/1758120
title: Materials Data on Rb2CN2 by Materials Project

description: Rb2CN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent N3- atoms. There are a spread of Rb–N bond distances ranging from 2.96–3.14 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1758121
title: Materials Data on Er2(WO4)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: 10.17188/1758122
title: Materials Data on AsXe2F9 by Materials Project

description: Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Xe atoms.
DOI: 10.17188/1758123
title: Materials Data on Hf2Rh by Materials Project

description: Hf2Rh crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Hf–Rh bond lengths are 2.78 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Rh atoms. There are two shorter (2.71 Å) and two longer (3.17 Å) Hf–Rh bond lengths. Rh is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1758124
title: Materials Data on Nd6Cd(GeS7)2 by Materials Project

description: Nd6Cd(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.20 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.17 Å. Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.69 Å) and three longer (2.75 Å) Cd–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cd2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cd2+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge4+ atom.
DOI: 10.17188/1758125
title: Materials Data on Li2MnF5 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: 10.17188/1758126
title: Materials Data on In3Sn by Materials Project

description: In3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In is bonded to eight equivalent In and four equivalent Sn atoms to form InIn8Sn4 cuboctahedra that share corners with twelve equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn12 cuboctahedra, edges with sixteen equivalent InIn8Sn4 cuboctahedra, faces with four equivalent SnIn12 cuboctahedra, and faces with fourteen equivalent InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.39 Å. All In–Sn bond lengths are 3.39 Å. Sn is bonded to twelve equivalent In atoms to form SnIn12 cuboctahedra that share corners with twelve equivalent SnIn12 cuboctahedra, edges with twenty-four equivalent InIn8Sn4 cuboctahedra, faces with six equivalent SnIn12 cuboctahedra, and faces with twelve equivalent InIn8Sn4 cuboctahedra.
DOI: 10.17188/1758128
title: Materials Data on NaFeN 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: 10.17188/1758130
title: Materials Data on HoCoRu by Materials Project

description: HoRuCo crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ru and six equivalent Co atoms. There are four shorter (3.03 Å) and two longer (3.05 Å) Ho–Ru bond lengths. There are four shorter (3.03 Å) and two longer (3.06 Å) Ho–Co bond lengths. Ru is bonded to six equivalent Ho, two equivalent Ru, and four equivalent Co atoms to form RuHo6Co4Ru2 cuboctahedra that share corners with eight equivalent CoHo6Co2Ru4 cuboctahedra, corners with ten equivalent RuHo6Co4Ru2 cuboctahedra, edges with six equivalent RuHo6Co4Ru2 cuboctahedra, faces with six equivalent RuHo6Co4Ru2 cuboctahedra, and faces with twelve equivalent CoHo6Co2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.58 Å. All Ru–Co bond lengths are 2.60 Å. Co is bonded to six equivalent Ho, four equivalent Ru, and two equivalent Co atoms to form CoHo6Co2Ru4 cuboctahedra that share corners with eight equivalent RuHo6Co4Ru2 cuboctahedra, corners with ten equivalent CoHo6Co2Ru4 cuboctahedra, edges with six equivalent CoHo6Co2Ru4 cuboctahedra, faces with six equivalent CoHo6Co2Ru4 cuboctahedra, and faces with twelve equivalent RuHo6Co4Ru2 cuboctahedra. Both Co–Co bond lengths are 2.57 Å.
DOI: 10.17188/1758131
title: Materials Data on Fe2Te4BrClO10 by Materials Project

description: Fe2Te4O10BrCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.59 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.57 Å. The Te–Br bond length is 3.17 Å. In the fourth Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two O2-, two equivalent Br1-, and one Cl1- atom. There is one shorter (1.88 Å) and one longer (1.92 Å) Te–O bond length. There are one shorter (3.25 Å) and one longer (3.31 Å) Te–Br bond lengths. The Te–Cl bond length is 2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded to three Fe3+ and one Te4+ atom to form distorted edge-sharing OFe3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1758132
title: Materials Data on OsIN5Cl2O by Materials Project

description: OsICl2(N2)2NO crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of eight ammonia molecules; two nitroxyl molecules; and two OsICl2 sheets oriented in the (0, 0, 1) direction. In each OsICl2 sheet, Os4+ is bonded in a 2-coordinate geometry to one I1- atom. The Os–I bond length is 2.76 Å. I1- is bonded in a 5-coordinate geometry to one Os4+ and four equivalent Cl1- atoms. All I–Cl bond lengths are 3.15 Å. Cl1- is bonded in a distorted linear geometry to two equivalent I1- atoms.
DOI: 10.17188/1758133
title: Materials Data on SiSbO4 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: 10.17188/1758135
title: Materials Data on Pr6GaFe13 by Materials Project

description: Pr6Fe13Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.26 Å. The Pr–Ga bond length is 3.36 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.34 Å. Both Pr–Ga bond lengths are 3.35 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr5Fe7 cuboctahedra and faces with twelve FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.54 Å. In the second Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.64 Å. In the third Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.58 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.76 Å. Ga is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1758136
title: Materials Data on Li3VN2 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: 10.17188/1758137
title: Materials Data on CoHO2 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: 10.17188/1758138
title: Materials Data on Nb2Co4O9 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: 10.17188/1758139
title: Materials Data on TaCu3Se3S by Materials Project

description: TaCu3Se3S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent Se2- and one S2- atom to form TaSe3S tetrahedra that share edges with six equivalent CuSe3S tetrahedra. All Ta–Se bond lengths are 2.46 Å. The Ta–S bond length is 2.32 Å. Cu1+ is bonded to three equivalent Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with eight equivalent CuSe3S tetrahedra and edges with two equivalent TaSe3S tetrahedra. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. The Cu–S bond length is 2.35 Å. Se2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with two equivalent STaCu3 tetrahedra, corners with four equivalent SeTaCu3 tetrahedra, an edgeedge with one STaCu3 tetrahedra, and edges with two equivalent SeTaCu3 tetrahedra. S2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted STaCu3 tetrahedra that share corners with six equivalent SeTaCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.
DOI: 10.17188/1758140
title: Materials Data on Mn2NiO4 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: 10.17188/1758142
title: Materials Data on AcLaCd2 by Materials Project

description: AcLaCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ac–Cd bond lengths are 3.48 Å. La is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All La–Cd bond lengths are 3.48 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent La atoms.
DOI: 10.17188/1758145
title: Materials Data on LiCoPO4 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: 10.17188/1758146
title: Materials Data on FeOF 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: 10.17188/1758147
title: Materials Data on CaMgB6O17 by Materials Project

description: CaMgB6O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.69 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second 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 1.43–1.57 Å. In the third 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 1.36–1.41 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one B, and one O atom. The O–O bond length is 1.40 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent O atoms. Both O–O bond lengths are 1.77 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg, one B, and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1758149
title: Materials Data on Sr3Mg by Materials Project

description: Sr3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.00 Å. All Sr–Mg bond lengths are 4.00 Å. Mg is bonded to twelve equivalent Sr atoms to form MgSr12 cuboctahedra that share corners with twelve equivalent MgSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra.
DOI: 10.17188/1758150
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1758151
title: Materials Data on Rb2NaIrF6 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: 10.17188/1758152
title: Materials Data on YZrTc2 by Materials Project

description: YZrTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YZrTc2 ribbons oriented in the (1, 0, 0) direction. Y3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Y–Tc bond lengths are 2.49 Å. Zr3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.28 Å. Tc3- is bonded in a linear geometry to one Y3+ and one Zr3+ atom.