cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662701
title: Materials Data on Cu3H10(C4O7)2 by Materials Project

description: Cu3H2(C4O5)2(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight water molecules and two Cu3H2(C4O5)2 ribbons oriented in the (1, 0, 0) direction. In each Cu3H2(C4O5)2 ribbon, there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.79 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.42 Å. There are four inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu+1.33+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one C+1.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cu+1.33+ and one C+1.75+ atom.
DOI: 10.17188/1662702
title: Materials Data on Ce2WO6 by Materials Project

description: Ce2WO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent CeO6 octahedra, corners with four equivalent WO6 octahedra, an edgeedge with one CeO6 octahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ce–O bond distances ranging from 2.25–2.29 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent CeO6 octahedra and edges with two equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are two shorter (2.08 Å) and four longer (2.09 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ce3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one W6+ atom.
DOI: 10.17188/1662703
title: Materials Data on LiV3Zn2O8 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: 10.17188/1662704
title: Materials Data on Sm3(P3Pd10)2 by Materials Project

description: Sm3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to sixteen Pd atoms to form distorted SmPd16 tetrahedra that share edges with six equivalent SmPd16 tetrahedra and faces with four equivalent SmP6Pd12 cuboctahedra. There are four shorter (2.90 Å) and twelve longer (3.36 Å) Sm–Pd bond lengths. In the second Sm site, Sm is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing SmP6Pd12 cuboctahedra. All Sm–Pd bond lengths are 3.03 Å. All Sm–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Sm, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Sm, nine Pd, and two equivalent P atoms. There are one shorter (2.67 Å) and four longer (3.03 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Sm and eight Pd atoms.
DOI: 10.17188/1662705
title: Materials Data on CeMg by Materials Project

description: CeMg is Magnesium-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eight equivalent CeCe6Mg6 cuboctahedra, corners with ten equivalent MgCe6Mg6 cuboctahedra, edges with eight equivalent CeCe6Mg6 cuboctahedra, edges with ten equivalent MgCe6Mg6 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve equivalent CeCe6Mg6 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.39–3.60 Å. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eight equivalent MgCe6Mg6 cuboctahedra, corners with ten equivalent CeCe6Mg6 cuboctahedra, edges with eight equivalent MgCe6Mg6 cuboctahedra, edges with ten equivalent CeCe6Mg6 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.10 Å.
DOI: 10.17188/1662707
title: Materials Data on Th3Pa by Materials Project

description: PaTh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Th atoms to form PaTh12 cuboctahedra that share corners with twelve equivalent PaTh12 cuboctahedra, edges with twenty-four equivalent ThTh8Pa4 cuboctahedra, faces with six equivalent PaTh12 cuboctahedra, and faces with twelve equivalent ThTh8Pa4 cuboctahedra. All Pa–Th bond lengths are 3.49 Å. Th is bonded to four equivalent Pa and eight equivalent Th atoms to form ThTh8Pa4 cuboctahedra that share corners with twelve equivalent ThTh8Pa4 cuboctahedra, edges with eight equivalent PaTh12 cuboctahedra, edges with sixteen equivalent ThTh8Pa4 cuboctahedra, faces with four equivalent PaTh12 cuboctahedra, and faces with fourteen equivalent ThTh8Pa4 cuboctahedra. All Th–Th bond lengths are 3.49 Å.
DOI: 10.17188/1662708
title: Materials Data on RhC3(N2Cl)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: 10.17188/1662709
title: Materials Data on InAg(WO4)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: 10.17188/1662712
title: Materials Data on Y2InHg by Materials Project

description: Y2HgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2HgIn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Hg and one In atom. The Y–Hg bond length is 3.10 Å. The Y–In bond length is 3.01 Å. Hg is bonded in a linear geometry to two equivalent Y atoms. In is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1662713
title: Materials Data on Nd4FeCo3(AsO)4 by Materials Project

description: Nd4FeCo3(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.30 Å) and two longer (3.44 Å) Nd–As bond lengths. There are one shorter (2.32 Å) and three longer (2.33 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.37 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Nd–O bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Nd–As bond lengths are 3.31 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Nd–O bond lengths. Fe2+ is bonded to four As3- atoms to form FeAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–As bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with two equivalent FeAs4 tetrahedra, corners with two equivalent CoAs4 tetrahedra, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.46 Å) Co–As bond lengths. In the second Co2+ site, Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra, edges with two equivalent FeAs4 tetrahedra, and edges with two equivalent CoAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.51 Å) Co–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four Nd3+, one Fe2+, and three Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four Co2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1662714
title: Materials Data on Sr2Ge2Pb by Materials Project

description: Sr2PbGe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to four equivalent Pb and six equivalent Ge atoms. All Sr–Pb bond lengths are 3.72 Å. There are four shorter (3.31 Å) and two longer (3.41 Å) Sr–Ge bond lengths. Pb is bonded in a distorted q6 geometry to eight equivalent Sr and two equivalent Ge atoms. Both Pb–Ge bond lengths are 3.13 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Sr, one Pb, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å.
DOI: 10.17188/1662715
title: Materials Data on H3Os4C12IO12 by Materials Project

description: Os4C12H3O12I is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12I clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one I1- atom. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. The Os–H bond length is 1.78 Å. The Os–I bond length is 2.78 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.80 Å) and one longer (1.84 Å) Os–H bond length. There are six inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent Os2- atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. I1- is bonded in an L-shaped geometry to two equivalent Os2- atoms.
DOI: 10.17188/1662716
title: Materials Data on InFeNi by Materials Project

description: FeNiIn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 8-coordinate geometry to two equivalent Fe, six equivalent Ni, and six equivalent In atoms. Both Fe–Fe bond lengths are 2.63 Å. All Fe–Ni bond lengths are 2.85 Å. All Fe–In bond lengths are 2.85 Å. Ni is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent In atoms. There are three shorter (2.53 Å) and two longer (2.63 Å) Ni–In bond lengths. In is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent Ni atoms.
DOI: 10.17188/1662717
title: Materials Data on Sr3Eu by Materials Project

description: Sr3Eu 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 Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with twelve equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen equivalent SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Eu4 cuboctahedra. All Sr–Sr bond lengths are 4.23 Å. All Sr–Eu bond lengths are 4.23 Å. Eu is bonded to twelve equivalent Sr atoms to form EuSr12 cuboctahedra that share corners with twelve equivalent EuSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Eu4 cuboctahedra, faces with six equivalent EuSr12 cuboctahedra, and faces with twelve equivalent SrSr8Eu4 cuboctahedra.
DOI: 10.17188/1662718
title: Materials Data on ErNiAs by Materials Project

description: ErNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 2.91 Å. All Er–As bond lengths are 3.06 Å. In the second Er site, Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 3.12 Å. All Er–As bond lengths are 2.97 Å. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms.
DOI: 10.17188/1662719
title: Materials Data on Si2SbC7Cl2 by Materials Project

description: Si2C7SbCl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C+0.57- and one Cl1- atom. There are a spread of Si–C bond distances ranging from 1.82–1.86 Å. The Si–Cl bond length is 2.09 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+0.57- and one Cl1- atom. There is one shorter (1.80 Å) and two longer (1.90 Å) Si–C bond length. The Si–Cl bond length is 2.10 Å. There are seven inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.57- atoms. There is one shorter (1.39 Å) and one longer (1.40 Å) C–C bond length. In the second C+0.57- site, C+0.57- is bonded in a 3-coordinate geometry to two C+0.57- and one Sb2- atom. The C–C bond length is 1.41 Å. The C–Sb bond length is 2.34 Å. In the third C+0.57- site, C+0.57- is bonded in a trigonal non-coplanar geometry to two Si4+ and one Sb2- atom. The C–Sb bond length is 2.11 Å. In the fourth C+0.57- site, C+0.57- is bonded in a trigonal planar geometry to two C+0.57- and one Sb2- atom. Both C–C bond lengths are 1.40 Å. The C–Sb bond length is 2.20 Å. In the fifth C+0.57- site, C+0.57- is bonded in a 3-coordinate geometry to one Si4+ and two C+0.57- atoms. The C–C bond length is 1.43 Å. In the sixth C+0.57- site, C+0.57- is bonded in a 1-coordinate geometry to one Si4+ and two C+0.57- atoms. In the seventh C+0.57- site, C+0.57- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.57- atoms. Sb2- is bonded in a trigonal non-coplanar geometry to three C+0.57- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1662721
title: Materials Data on Re2Pb3N4 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: 10.17188/1662722
title: Materials Data on NbIn(PbO3)2 by Materials Project

description: NbIn(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.15 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent InO6 octahedra. All Pb–O bond lengths are 2.94 Å. O2- is bonded in a distorted linear geometry to one Nb5+, one In3+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1662723
title: Materials Data on LiFePO4 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: 10.17188/1662724
title: Materials Data on BaAlGaO4 by Materials Project

description: BaGaAlO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.21 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent GaO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.85 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ga3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1662725
title: Materials Data on Mg(C4N3)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