cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741092
title: Materials Data on Tb3Ce by Materials Project

description: Tb3Ce is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent CeTb6Ce6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent CeTb6Ce6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.56 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Ce atoms to form TbTb9Ce3 cuboctahedra that share corners with eighteen equivalent TbTb9Ce3 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. All Tb–Ce bond lengths are 3.55 Å. Ce is bonded to six equivalent Tb and six equivalent Ce atoms to form CeTb6Ce6 cuboctahedra that share corners with six equivalent CeTb6Ce6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve equivalent TbTb9Ce3 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Ce–Ce bond lengths are 3.56 Å.
DOI: 10.17188/1741093
title: Materials Data on Ce3(GaRh)2 by Materials Project

description: Ce3Rh2Ga2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) Ce–Rh bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.03–3.35 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are a spread of Ce–Rh bond distances ranging from 2.79–3.22 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.32 Å. Rh is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ce and two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Ce and four equivalent Rh atoms.
DOI: 10.17188/1741094
title: Materials Data on NaLi5Mn2P2(CO7)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: 10.17188/1741095
title: Materials Data on K2TaTlF6 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: 10.17188/1741096
title: Materials Data on As2O9 by Materials Project

description: As2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four oxygen molecules and two As2O7 ribbons oriented in the (0, 0, 1) direction. In each As2O7 ribbon, there are two inequivalent As sites. In the first As site, As is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.65–2.09 Å. In the second As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.65–2.12 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1741097
title: Materials Data on Tm(Fe2Si)2 by Materials Project

description: Tm(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.09 Å) and eight longer (3.17 Å) Tm–Fe bond lengths. There are two shorter (2.80 Å) and four longer (2.88 Å) Tm–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Tm, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. There are one shorter (2.35 Å) and two longer (2.38 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Fe atoms.
DOI: 10.17188/1741098
title: Materials Data on SrSnHg2 by Materials Project

description: SrHg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrHg2Sn ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Hg atoms. Both Sr–Hg bond lengths are 3.29 Å. Hg is bonded in a linear geometry to one Sr and one Sn atom. The Hg–Sn bond length is 2.88 Å. Sn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1741100
title: Materials Data on CuAgPO4 by Materials Project

description: AgCuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.80 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.73 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom.
DOI: 10.17188/1741101
title: Materials Data on Li3Mn4SnO8 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: 10.17188/1741102
title: Materials Data on Nb6Te8Pb by Materials Project

description: Nb6PbTe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.33+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. Pb2+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. All Pb–Te bond lengths are 3.43 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Nb+2.33+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.33+ and one Pb2+ atom.
DOI: 10.17188/1741103
title: Materials Data on VOF2 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: 10.17188/1741104
title: Materials Data on Fe3C by Materials Project

description: Fe3C crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent C atoms to form a mixture of distorted edge and corner-sharing FeC4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.19 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.13 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1741105
title: Materials Data on H16S(N3O5)2 by Materials Project

description: (NH4)4(NO3)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, eight nitric acid molecules, and four sulfuric acid molecules.
DOI: 10.17188/1741106
title: Materials Data on Mg2CrWO6 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: 10.17188/1741107
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1741108
title: Materials Data on K4Li5Mn2O8 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: 10.17188/1741109
title: Materials Data on Na5(SiO3)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: 10.17188/1741110
title: Materials Data on MnInRh2 by Materials Project

description: Rh2MnIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.67 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent In atoms. All Rh–In bond lengths are 2.79 Å. In is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1741111
title: Materials Data on Li5Nb2Co3O10 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: 10.17188/1741112
title: Materials Data on ScAl2Tc by Materials Project

description: ScTcAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTcAl2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Al atoms. Both Sc–Al bond lengths are 2.84 Å. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.45 Å. Al is bonded in a linear geometry to one Sc and one Tc atom.
DOI: 10.17188/1741113
title: Materials Data on Mn5V(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: 10.17188/1741114
title: Materials Data on Cs4Fe(MoO4)3 by Materials Project

description: Cs4Fe(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.35 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.38 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Cs1+, one Mo6+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1741115
title: Materials Data on Zn2NiP2(H2O3)4 by Materials Project

description: NiZn2P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two equivalent H1+ atoms.
DOI: 10.17188/1741116
title: Materials Data on MgCoWS4 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: 10.17188/1741117
title: Materials Data on Mn2BeCr by Materials Project

description: BeCrMn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeCrMn2 ribbons oriented in the (0, 1, 0) direction. Be is bonded in a linear geometry to two equivalent Mn atoms. Both Be–Mn bond lengths are 2.31 Å. Cr is bonded in a linear geometry to two equivalent Mn atoms. Both Cr–Mn bond lengths are 2.82 Å. Mn is bonded in a linear geometry to one Be and one Cr atom.
DOI: 10.17188/1741118
title: Materials Data on Na2AlCoF7 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: 10.17188/1741119
title: Materials Data on TiAlIr2 by Materials Project

description: TiIr2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.67 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ir–Al bond lengths are 2.67 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1741120
title: Materials Data on U2Cu3NiGe4 by Materials Project

description: U2NiCu3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Ni, six Cu, and eight Ge atoms. Both U–Ni bond lengths are 3.25 Å. There are two shorter (3.25 Å) and four longer (3.29 Å) U–Cu bond lengths. There are four shorter (3.12 Å) and four longer (3.13 Å) U–Ge bond lengths. Ni is bonded to four equivalent U and four equivalent Ge atoms to form distorted NiU4Ge4 tetrahedra that share corners with twelve CuU4Ge4 tetrahedra, edges with two equivalent CuU4Ge4 tetrahedra, edges with four equivalent NiU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Ni–Ge bond lengths are 2.40 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with four equivalent CuU4Ge4 tetrahedra, corners with eight equivalent NiU4Ge4 tetrahedra, edges with six CuU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. In the second Cu site, Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with twelve CuU4Ge4 tetrahedra, edges with six CuU4Ge4 tetrahedra, and faces with four equivalent NiU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.40 Å. In the third Cu site, Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with four equivalent NiU4Ge4 tetrahedra, corners with eight equivalent CuU4Ge4 tetrahedra, edges with two equivalent NiU4Ge4 tetrahedra, edges with four equivalent CuU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Ni, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Cu, and one Ge atom.
DOI: 10.17188/1741121
title: Materials Data on Li7Mn5O12 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: 10.17188/1741122
title: Materials Data on SrMn2(PO4)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: 10.17188/1741123
title: Materials Data on Ba4Fe3(S3F2)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