cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13710079
title: Kirkpatrick Marsh Water Level Observations

description: Kirkpatrick Marsh water level observations with NOAA CO-OPS data from Annapolis Station.<br>
DOI: 10.17188/1754640
title: Materials Data on KMg6Ni by Materials Project

description: KMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Ni atoms. There are a spread of K–Mg bond distances ranging from 3.27–4.10 Å. Both K–Ni bond lengths are 3.60 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent K and one Ni atom. The Mg–Ni bond length is 2.60 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent K, six Mg, and two equivalent Ni atoms. There are four shorter (3.16 Å) and two longer (3.51 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one K, two equivalent Mg, and two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Mg atoms. Ni is bonded in a 6-coordinate geometry to two equivalent K and eight Mg atoms.
DOI: 10.6084/m9.figshare.13710073.v1
title: Wheeler Marsh Water Level Observations

description: Wheeler Marsh water level observations with NOAA CO-OPS station at Bridgeport.<br>
DOI: 10.6084/m9.figshare.13710073
title: Wheeler Marsh Water Level Observations

description: Wheeler Marsh water level observations with NOAA CO-OPS station at Bridgeport.<br>
DOI: 10.17188/1754641
title: Materials Data on Ga4Bi2O9 by Materials Project

description: Bi2Ga4O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ga3+ and two equivalent Bi3+ atoms.
DOI: 10.6084/m9.figshare.13710079.v1
title: Kirkpatrick Marsh Water Level Observations

description: Kirkpatrick Marsh water level observations with NOAA CO-OPS data from Annapolis Station.<br>
DOI: 10.17188/1754642
title: Materials Data on GeH4 by Materials Project

description: GeH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two GeH2 ribbons oriented in the (0, 0, 1) direction. In each GeH2 ribbon, Ge2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H+0.50- atoms. There is two shorter (1.68 Å) and two longer (2.00 Å) Ge–H bond length. H+0.50- is bonded in a water-like geometry to two equivalent Ge2+ atoms.
DOI: 10.17188/1754643
title: Materials Data on Mg3MoN4 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: 10.17188/1754644
title: Materials Data on Ba3Cr3N5 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: 10.17188/1754645
title: Materials Data on LiAsSe2 by Materials Project

description: LiAsSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Se bond distances ranging from 2.77–2.98 Å. As3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–3.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four equivalent As3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of edge and corner-sharing SeLi4As square pyramids.
DOI: 10.17188/1754646
title: Materials Data on Li4Mn3Fe(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
DOI: 10.17188/1754647
title: Materials Data on V2CrTe4 by Materials Project

description: V2CrTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–Te bond distances ranging from 2.74–2.84 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–Te bond distances ranging from 2.77–2.82 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–Te bond distances ranging from 2.72–2.87 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three V+2.50+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two V+2.50+ and two equivalent Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Cr3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1754648
title: Materials Data on Li2MgTi3O8 by Materials Project

description: Li2MgTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.98 Å) and one longer (2.04 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiMgTi2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OMgTi3 trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids.
DOI: 10.17188/1754649
title: Materials Data on Li3V2(O2F)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: 10.17188/1754650
title: Materials Data on Rb(PIr)2 by Materials Project

description: Rb(IrP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Rb–P bond lengths are 3.56 Å. Ir is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing IrP4 tetrahedra. All Ir–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Ir atoms.
DOI: 10.17188/1754651
title: Materials Data on Sr2CoO4 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: 10.17188/1754653
title: Materials Data on CuIO4 by Materials Project

description: CuO4I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu3+ and one I5+ atom. The O–I bond length is 2.32 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu3+ and two equivalent I5+ atoms. There are one shorter (1.91 Å) and one longer (2.76 Å) O–I bond lengths. I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1754655
title: Materials Data on K2UMo(IO6)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: 10.17188/1754656
title: Materials Data on MnAl2P2(H5O4)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
DOI: 10.17188/1754657
title: Materials Data on MnV2Mo by Materials Project

description: V2MoMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MoMn ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Mo and one Mn atom. The V–Mo bond length is 2.29 Å. The V–Mn bond length is 2.56 Å. Mo is bonded in a linear geometry to two equivalent V atoms. Mn is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1754659
title: Materials Data on Tm5Ni2Bi by Materials Project

description: Tm5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted TmNi4Bi2 octahedra that share corners with six equivalent TmNi4Bi2 octahedra, corners with sixteen equivalent TmNi3Bi2 square pyramids, and faces with eight equivalent TmNi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Tm–Ni bond lengths are 2.94 Å. Both Tm–Bi bond lengths are 3.41 Å. In the second Tm site, Tm is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted TmNi3Bi2 square pyramids that share corners with four equivalent TmNi4Bi2 octahedra, corners with twelve equivalent TmNi3Bi2 square pyramids, edges with seven equivalent TmNi3Bi2 square pyramids, faces with two equivalent TmNi4Bi2 octahedra, and a faceface with one TmNi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.83 Å) and one longer (2.90 Å) Tm–Ni bond lengths. Both Tm–Bi bond lengths are 3.25 Å. Ni is bonded in a 9-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.
DOI: 10.17188/1754660
title: Materials Data on Cu3(IN)4 by Materials Project

description: Cu3(NI)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(NI)4 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to four I1- atoms to form a mixture of corner and edge-sharing CuI4 trigonal pyramids. There are a spread of Cu–I bond distances ranging from 2.61–3.04 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four N1- atoms. There is two shorter (1.85 Å) and two longer (2.01 Å) Cu–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu+2.67+ and one N1- atom. The N–N bond length is 1.14 Å. In the second N1- site, N1- is bonded in a 2-coordinate geometry to one Cu+2.67+ and one I1- atom. The N–I bond length is 1.96 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cu+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu+2.67+ and one N1- atom.
DOI: 10.17188/1754662
title: Materials Data on Rb2TaAgBr6 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: 10.17188/1754663
title: Materials Data on Ti4Ni2O 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: 10.17188/1754664
title: Materials Data on Rb2DyAgCl6 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: 10.17188/1754665
title: Materials Data on KSnN 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: 10.17188/1754666
title: Materials Data on GaH6N2F3 by Materials Project

description: GaN2H6F3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two GaN2H6F3 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to two equivalent N3- and four F1- atoms to form corner-sharing GaN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–N bond lengths are 2.02 Å. There is two shorter (1.93 Å) and two longer (2.02 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1754667
title: Materials Data on Cr(PO3)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: 10.17188/1754669
title: Materials Data on Rb2V4O9 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: 10.17188/1754670
title: Materials Data on LiMn2O4 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: 10.17188/1754671
title: Materials Data on Pm2CoCu by Materials Project

description: Pm2CoCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Cu atoms. All Pm–Co bond lengths are 3.02 Å. All Pm–Cu bond lengths are 3.02 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1754672
title: Materials Data on Sc2W5(SeO4)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: 10.17188/1754673
title: Materials Data on Li3Mn3(PO4)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
DOI: 10.17188/1754675
title: Materials Data on KAlCl2O by Materials Project

description: KAlOCl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.31 Å) and one longer (3.44 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.53 Å. Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form corner-sharing AlCl2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.71 Å) Al–O bond length. There are one shorter (2.21 Å) and one longer (2.26 Å) Al–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom.
DOI: 10.17188/1754677
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1754678
title: Materials Data on Na(RuO2)2 by Materials Project

description: NaRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ru–O bond distances ranging from 2.00–2.07 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ru–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ru3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ru3 trigonal bipyramids.