cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694820
title: Materials Data on Li2Ga7 by Materials Project

description: Li2Ga7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.86–3.04 Å. In the second Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.83–3.01 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.87–3.05 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.82 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.53–2.76 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are one shorter (2.58 Å) and three longer (2.66 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.70 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.52–2.70 Å. In the sixth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. The Ga–Ga bond length is 2.49 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to three Li and six Ga atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. In the ninth Ga site, Ga is bonded in a distorted hexagonal pyramidal geometry to three Li and four Ga atoms. The Ga–Ga bond length is 2.65 Å. In the tenth Ga site, Ga is bonded in a 5-coordinate geometry to one Li and four Ga atoms.
DOI: 10.17188/1694822
title: Materials Data on SiNi by Materials Project

description: NiSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.44 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Ni4+ atoms.
DOI: 10.17188/1694823
title: Materials Data on CaCo(Si2O5)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: 10.17188/1694824
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.89 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and three Si+1.33- atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1694826
title: Materials Data on SrF2 by Materials Project

description: SrF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.46–2.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms. In the second F1- site, F1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra.
DOI: 10.17188/1694829
title: Materials Data on VFe2(CuO2)3 by Materials Project

description: VFe2(CuO2)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share a cornercorner with one OFe3Cu tetrahedra, corners with nine equivalent OV3Cu trigonal pyramids, and edges with three equivalent OV3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids.
DOI: 10.17188/1694830
title: Materials Data on LiCrPO5 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: 10.17188/1694831
title: Materials Data on Fe3O5F 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: 10.17188/1694832
title: Materials Data on Li3V4(OF3)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: 10.17188/1694834
title: Materials Data on Eu(AsPt)2 by Materials Project

description: EuPt2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.38 Å) and four longer (3.43 Å) Eu–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 8-coordinate geometry to four equivalent Eu2+ and four equivalent As1+ atoms. All Pt–As bond lengths are 2.61 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Eu2+ and five As1+ atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Pt–As bond lengths. There are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing AsPt4 tetrahedra. In the second As1+ site, As1+ is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1694835
title: Materials Data on LaDyTl2 by Materials Project

description: DyLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent La atoms.
DOI: 10.17188/1694836
title: Materials Data on Eu2Sc2O5 by Materials Project

description: Eu2Sc2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.46–3.09 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Sc–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Sc3+ atoms to form distorted OEu4Sc2 octahedra that share corners with two equivalent OEu4Sc2 octahedra, corners with four equivalent OEu2Sc2 tetrahedra, edges with two equivalent OEu4Sc2 octahedra, and faces with four equivalent OEu4Sc2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Eu2+ and two Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu2+ and two equivalent Sc3+ atoms to form distorted OEu2Sc2 tetrahedra that share corners with eight equivalent OEu4Sc2 octahedra and corners with two equivalent OEu2Sc2 tetrahedra. The corner-sharing octahedra tilt angles range from 21–82°.
DOI: 10.17188/1694838
title: Materials Data on Na3Hg by Materials Project

description: Na3Hg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Hg atoms. There are two shorter (3.37 Å) and two longer (3.54 Å) Na–Hg bond lengths. Hg is bonded to twelve equivalent Na atoms to form a mixture of face and corner-sharing HgNa12 cuboctahedra.
DOI: 10.17188/1694839
title: Materials Data on Ba2NdTlCu2O7 by Materials Project

description: Ba2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 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 2.68–3.01 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.50 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.54 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 16–20°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1694840
title: Materials Data on Ti7P4 by Materials Project

description: Ti7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.45 Å) and two longer (2.64 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.49 Å) and two longer (2.62 Å) Ti–P bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.96 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.63 Å. In the fifth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.89 Å. In the seventh Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.54 Å) Ti–P bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.76 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the second P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the third P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1694841
title: Materials Data on DyOs3 by Materials Project

description: DyOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing DyOs12 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Dy–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Dy3+ atoms.
DOI: 10.17188/1694842
title: Materials Data on Ca8TiMn7O22 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: 10.17188/1694843
title: Materials Data on CoNiAs4 by Materials Project

description: CoNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co2+ is bonded to six As1- atoms to form CoAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.33 Å) and four longer (2.37 Å) Co–As bond lengths. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with eight equivalent CoAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.38 Å) and four longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to one Co2+, two equivalent Ni2+, and one As1- atom to form distorted AsCoNi2As tetrahedra that share a cornercorner with one CoAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCoNi2As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.50 Å. In the second As1- site, As1- is bonded to two equivalent Co2+, one Ni2+, and one As1- atom to form distorted AsCo2NiAs tetrahedra that share a cornercorner with one NiAs6 octahedra, corners with two equivalent CoAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCo2NiAs tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The As–As bond length is 2.49 Å.
DOI: 10.17188/1694844
title: Materials Data on CeCdCu by Materials Project

description: CeCuCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Cu and six equivalent Cd atoms to form a mixture of distorted edge and face-sharing CeCd6Cu6 cuboctahedra. All Ce–Cu bond lengths are 3.22 Å. All Ce–Cd bond lengths are 3.22 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.77 Å. Cd is bonded in a 3-coordinate geometry to six equivalent Ce, three equivalent Cu, and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.27 Å.
DOI: 10.17188/1694845
title: Materials Data on Mn(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: 10.17188/1694846
title: Materials Data on Tb4Rh by Materials Project

description: Tb4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tb4Rh clusters. Tb is bonded in a single-bond geometry to one Rh atom. The Tb–Rh bond length is 2.59 Å. Rh is bonded in a tetrahedral geometry to four equivalent Tb atoms.
DOI: 10.17188/1694847
title: Materials Data on VClO 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: 10.17188/1694848
title: Materials Data on BaLaCoIrO6 by Materials Project

description: BaLaCoIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.16 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.94 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Ir5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ir5+, and one Co2+ atom.
DOI: 10.17188/1694849
title: Materials Data on EuAgGe by Materials Project

description: EuAgGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ge atoms. There are a spread of Eu–Ag bond distances ranging from 3.21–3.46 Å. There are a spread of Eu–Ge bond distances ranging from 3.22–3.40 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Eu, one Ag, and three equivalent Ge atoms. The Ag–Ag bond length is 2.87 Å. There are two shorter (2.70 Å) and one longer (3.05 Å) Ag–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.53 Å.
DOI: 10.17188/1694850
title: Materials Data on Li4VCr(TeO6)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: 10.17188/1694853
title: Materials Data on CaB2(H5N)2 by Materials Project

description: Ca(NH2BH3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ca(NH2BH3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six H1+ atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–H bond distances ranging from 2.35–2.40 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a 3-coordinate geometry to one Ca2+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.