cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747634
title: Materials Data on CaZrV2O8 by Materials Project

description: CaZrV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent VO4 tetrahedra and edges with two equivalent VO4 tetrahedra. There are four shorter (2.32 Å) and four longer (2.51 Å) Ca–O bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.31 Å) Zr–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form distorted VO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share edges with two equivalent CaO8 hexagonal bipyramids. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one V5+ atom.
DOI: 10.17188/1747635
title: Materials Data on SmW4S2NO8 by Materials Project

description: SmW4NS2O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SmW4NS2O8 sheets oriented in the (0, 1, 0) direction. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with two SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.29–2.59 Å. There are four inequivalent W5+ sites. In the first W5+ site, W5+ is bonded in an L-shaped geometry to one N3- and one O2- atom. The W–N bond length is 2.11 Å. The W–O bond length is 2.36 Å. In the second W5+ site, W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.34 Å. In the third W5+ site, W5+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.86 Å. The W–O bond length is 2.24 Å. In the fourth W5+ site, W5+ is bonded in an L-shaped geometry to one N3- and one O2- atom. The W–N bond length is 2.31 Å. The W–O bond length is 2.24 Å. N3- is bonded in a distorted T-shaped geometry to three W5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SmO6 pentagonal pyramid and an edgeedge with one SmO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SmO6 pentagonal pyramid and an edgeedge with one SmO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, one W5+, and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two W5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W5+ and one S2- atom.
DOI: 10.17188/1747638
title: Materials Data on CdPb3Se4 by Materials Project

description: CdPb3Se4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se2- atoms to form CdSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with six equivalent CdSe6 octahedra, and edges with six equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cd–Se bond lengths are 2.94 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent CdSe6 octahedra, corners with three equivalent PbSe6 octahedra, edges with three equivalent CdSe6 octahedra, and edges with nine PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.08 Å) and three longer (3.12 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing PbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Se bond lengths are 3.09 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SeCd3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1747639
title: Materials Data on LaYCo10 by Materials Project

description: LaYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of La–Co bond distances ranging from 2.89–3.25 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.17 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one La, two equivalent Y, and six Co atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, one Y, and six Co atoms. There are four shorter (2.44 Å) and two longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoLa2Y2Co8 cuboctahedra, edges with ten CoLa2Y2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded to four equivalent La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with sixteen CoLa2Y2Co8 cuboctahedra, edges with ten CoLa2Y2Co8 cuboctahedra, and faces with ten CoLa4Co8 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the fifth Co site, Co is bonded to two equivalent La, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoLa2Y2Co8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.56 Å) Co–Co bond lengths.
DOI: 10.17188/1747640
title: Materials Data on Li5OsN4 by Materials Project

description: Li5OsN4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.20 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.14 Å) Li–N bond lengths. Os7+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Li1+ and one Os7+ atom. In the second N3- site, N3- is bonded to five Li1+ and one Os7+ atom to form a mixture of edge and corner-sharing NLi5Os octahedra. The corner-sharing octahedra tilt angles range from 59–67°.
DOI: 10.17188/1747641
title: Materials Data on LiInO2 by Materials Project

description: LiInO2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.19–2.70 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1747642
title: Materials Data on Er3Mg by Materials Project

description: MgEr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Er atoms to form MgEr12 cuboctahedra that share corners with six equivalent MgEr12 cuboctahedra, corners with twelve equivalent ErEr8Mg4 cuboctahedra, edges with eighteen equivalent ErEr8Mg4 cuboctahedra, faces with eight equivalent MgEr12 cuboctahedra, and faces with twelve equivalent ErEr8Mg4 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.48 Å) Mg–Er bond lengths. Er is bonded to four equivalent Mg and eight equivalent Er atoms to form ErEr8Mg4 cuboctahedra that share corners with four equivalent MgEr12 cuboctahedra, corners with fourteen equivalent ErEr8Mg4 cuboctahedra, edges with six equivalent MgEr12 cuboctahedra, edges with twelve equivalent ErEr8Mg4 cuboctahedra, faces with four equivalent MgEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Mg4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.42–3.54 Å.
DOI: 10.17188/1747643
title: Materials Data on Gd3NbO7 by Materials Project

description: Gd3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.31 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.12–2.57 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.23 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra and edges with four equivalent OGd3Nb tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OGd3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1747644
title: Materials Data on Li2CdBi by Materials Project

description: Li2CdBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CdBi ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Cd and one Bi atom. The Li–Cd bond length is 2.91 Å. The Li–Bi bond length is 2.74 Å. Cd is bonded in a linear geometry to two equivalent Li atoms. Bi is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1747645
title: Materials Data on Li2C by Materials Project

description: Li2C is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent C2- atoms to form a mixture of corner and edge-sharing LiC4 tetrahedra. All Li–C bond lengths are 2.25 Å. C2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1747646
title: Materials Data on Dy3Mn3Ga2Si by Materials Project

description: Dy3Mn3SiGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Si atoms. There are a spread of Dy–Mn bond distances ranging from 3.17–3.35 Å. There are one shorter (2.93 Å) and two longer (2.96 Å) Dy–Ga bond lengths. Both Dy–Si bond lengths are 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Dy, two equivalent Mn, three Ga, and one Si atom. Both Mn–Mn bond lengths are 2.85 Å. There are two shorter (2.65 Å) and one longer (2.78 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Dy and six equivalent Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Mn atoms.
DOI: 10.17188/1747647
title: Materials Data on Li2VFeO4 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: 10.17188/1747649
title: Materials Data on La2CuSbS5 by Materials Project

description: La2CuSbS5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of La–S bond distances ranging from 3.09–3.33 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.13 Å. Cu1+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.39 Å) Cu–S bond lengths. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (2.52 Å) and one longer (2.93 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+, one Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cu1+ atom. In the third S2- site, S2- is bonded to four La3+ and two equivalent Sb3+ atoms to form distorted corner-sharing SLa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.
DOI: 10.17188/1747650
title: Materials Data on SrCa3Mn4O12 by Materials Project

description: SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.71 Å) and eight longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five CaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.71 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.71 Å) Ca–O bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1747651
title: Materials Data on VFe2BO5 by Materials Project

description: VFe2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.06 Å) and four longer (2.23 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.12 Å) and four longer (2.18 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V2+, two equivalent Fe+2.50+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent V2+ and two Fe+2.50+ atoms to form OV2Fe2 tetrahedra that share corners with three equivalent OV2Fe3 square pyramids, corners with three equivalent OV2Fe2 tetrahedra, and an edgeedge with one OV2Fe3 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.50+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent V2+ and three Fe+2.50+ atoms to form OV2Fe3 square pyramids that share corners with two equivalent OV2Fe3 square pyramids, corners with three equivalent OV2Fe2 tetrahedra, edges with three equivalent OV2Fe3 square pyramids, and an edgeedge with one OV2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V2+, two equivalent Fe+2.50+, and one B3+ atom.
DOI: 10.6084/m9.figshare.13363508
title: PS Y (Chapter II, Evans Dissertation)

description: This is drone product set Y from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Pawcatuck riparian area in Bradford, RI, USA. The imagery was collected on July 25, 2019 using a DJI Phantom 3 Professional drone. Note that the elevation values are only reliable for examining relative topography across the site. The built-in drone GPS was used for georeferencing during SfM processing, and the EXIF data provided inaccurate altitude measurements. The XY locations are more reliable based on checks against alignment with base maps in ArcGIS. The drone PS' relative accuracy was deemed acceptable for the purposes in Chapter II. Automated drone flight paths were used to collect nadir and angled aerial images with sufficient image overlap for SfM processing in Agisoft PhotoScan Professional. The PhotoScan-generated report includes additional details on the SfM processing workflow and on the drone products.<br>Please see Alexandra's dissertation (University of New Hampshire) for more information on the drone products and project.<br>These materials were made using resources from an NSF EPSCoR funded project “RII Track-2 FEC: Strengthening the scientific basis for decision-making about dams: Multi-scale, coupled-systems research on ecological, social, and economic trade-offs” (a.k.a. "Future of Dams"). Support for this project is provided by the National Science Foundation’s Research Infrastructure Improvement NSF #IIA-1539071. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.