cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751618
title: Materials Data on Rb6U5V2O23 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: 10.17188/1751619
title: Materials Data on Na2Sm2B2O7 by Materials Project

description: Na2Sm2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Sm3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom.
DOI: 10.17188/1751620
title: Materials Data on LiVF6 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: 10.17188/1751621
title: Materials Data on K2Pd(CO3)4 by Materials Project

description: K2Pd(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Pd, and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pd and one C atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.
DOI: 10.17188/1751622
title: Materials Data on MgNi5N4 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: 10.17188/1751624
title: Materials Data on Mg2IrN3 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: 10.17188/1751625
title: Materials Data on Tb2Ga8Fe by Materials Project

description: Tb2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of corner and face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Tb, two equivalent Fe, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. Both Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and four Ga atoms.
DOI: 10.17188/1751626
title: Materials Data on ThU4O10 by Materials Project

description: U4ThO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) U–O bond lengths. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) U–O bond lengths. Th4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Th–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh2U2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1751627
title: Materials Data on Er3Ga by Materials Project

description: Er3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Ga atoms to form distorted ErEr8Ga4 cuboctahedra that share corners with twelve equivalent ErEr8Ga4 cuboctahedra, edges with eight equivalent GaEr12 cuboctahedra, edges with sixteen equivalent ErEr8Ga4 cuboctahedra, faces with four equivalent GaEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Ga4 cuboctahedra. All Er–Er bond lengths are 3.30 Å. All Er–Ga bond lengths are 3.30 Å. Ga is bonded to twelve equivalent Er atoms to form GaEr12 cuboctahedra that share corners with twelve equivalent GaEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Ga4 cuboctahedra, faces with six equivalent GaEr12 cuboctahedra, and faces with twelve equivalent ErEr8Ga4 cuboctahedra.
DOI: 10.17188/1751628
title: Materials Data on PmP3 by Materials Project

description: PmP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm3+ is bonded to twelve P1- atoms to form a mixture of corner, edge, and face-sharing PmP12 cuboctahedra. There are four shorter (2.81 Å) and eight longer (3.12 Å) Pm–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to four equivalent Pm3+ and four equivalent P1- atoms. All P–P bond lengths are 2.81 Å. In the second P1- site, P1- is bonded in a square co-planar geometry to four equivalent Pm3+ atoms.
DOI: 10.17188/1751629
title: Materials Data on AlPb3OF9 by Materials Project

description: AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.65 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.43–2.59 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.71 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.90 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pb+2.67+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom.
DOI: 10.17188/1751630
title: Materials Data on Tb2MgNi2 by Materials Project

description: MgTb2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing MgTb8Ni4 cuboctahedra. All Mg–Tb bond lengths are 3.28 Å. All Mg–Ni bond lengths are 2.91 Å. Tb is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Ni atoms. There are two shorter (2.84 Å) and four longer (2.88 Å) Tb–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tb, and one Ni atom. The Ni–Ni bond length is 2.45 Å.
DOI: 10.17188/1751631
title: Materials Data on MnNiP by Materials Project

description: MnNiP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 10-coordinate geometry to four equivalent Ni1+ and six equivalent P3- atoms. All Mn–Ni bond lengths are 2.30 Å. All Mn–P bond lengths are 2.66 Å. Ni1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent P3- atoms. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1751632
title: Materials Data on Li2V(CO3)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: 10.17188/1751633
title: Materials Data on Li4Ni5Sn(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: 10.17188/1751634
title: Materials Data on Ho5SbPd2 by Materials Project

description: Ho5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted HoSb2Pd4 octahedra that share corners with six equivalent HoSb2Pd4 octahedra, corners with sixteen equivalent HoSb2Pd3 trigonal bipyramids, and faces with eight equivalent HoSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Ho–Pd bond lengths are 3.00 Å. Both Ho–Sb bond lengths are 3.41 Å. In the second Ho site, Ho is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted HoSb2Pd3 trigonal bipyramids that share corners with four equivalent HoSb2Pd4 octahedra, corners with twelve equivalent HoSb2Pd3 trigonal bipyramids, edges with seven equivalent HoSb2Pd3 trigonal bipyramids, faces with two equivalent HoSb2Pd4 octahedra, and a faceface with one HoSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.97 Å) and two longer (2.99 Å) Ho–Pd bond lengths. Both Ho–Sb bond lengths are 3.26 Å. Pd is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded in a distorted q6 geometry to ten Ho atoms.
DOI: 10.17188/1751635
title: Materials Data on MgFe11O18 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: 10.17188/1751636
title: Materials Data on BaV2ZnO7 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: 10.17188/1751637
title: Materials Data on CsGdZnTe3 by Materials Project

description: CsGdZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.21 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with two equivalent GdTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two shorter (3.11 Å) and four longer (3.16 Å) Gd–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.64 Å) and two longer (2.84 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Gd3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1751638
title: Materials Data on NaPWO6 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: 10.17188/1751639
title: Materials Data on Fe3Ni2Sb(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: 10.17188/1751640
title: Materials Data on SnBi by Materials Project

description: SnBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Sn–Bi bond lengths are 3.40 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1751641
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1751642
title: Materials Data on SrCa7Mn6Cr2O21 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: 10.17188/1751643
title: Materials Data on DyMnGa by Materials Project

description: DyMnGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Mn and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (3.00 Å) Dy–Mn bond lengths. There are two shorter (3.08 Å) and four longer (3.27 Å) Dy–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ga atoms. All Mn–Ga bond lengths are 2.73 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.69 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Dy and four Mn atoms.
DOI: 10.17188/1751644
title: Materials Data on Sb2XeF15 by Materials Project

description: XeF4Sb2F11 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeF4 clusters. In each Sb2F11 cluster, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are six inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.00 Å) and two longer (2.02 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 single-bond geometry to one Xe atom.
DOI: 10.17188/1751645
title: Materials Data on LiV6O7F5 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: 10.17188/1751646
title: Materials Data on Li3Cr(BO3)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: 10.17188/1751647
title: Materials Data on MgSi2 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: 10.17188/1751648
title: Materials Data on Cs2U2O5 by Materials Project

description: Cs2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight equivalent O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with eight equivalent CsO12 cuboctahedra, edges with four equivalent CsO8 hexagonal bipyramids, edges with eight equivalent UO5 square pyramids, and faces with two equivalent CsO12 cuboctahedra. All Cs–O bond lengths are 3.23 Å. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with four equivalent CsO12 cuboctahedra, corners with eight equivalent CsO8 hexagonal bipyramids, faces with four equivalent CsO12 cuboctahedra, faces with two equivalent CsO8 hexagonal bipyramids, and faces with eight equivalent UO5 square pyramids. There are four shorter (3.10 Å) and eight longer (3.33 Å) Cs–O bond lengths. U4+ is bonded to five O2- atoms to form UO5 square pyramids that share corners with five equivalent UO5 square pyramids, edges with four equivalent CsO8 hexagonal bipyramids, and faces with four equivalent CsO12 cuboctahedra. All U–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent U4+ atoms. In the second O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing OCs4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751649
title: Materials Data on LiFe4(BO3)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