cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746918
title: Materials Data on Co3W9C4 by Materials Project

description: Co3W9C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a distorted T-shaped geometry to three equivalent W and three C atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) W–W bond lengths. There are two shorter (2.12 Å) and one longer (2.21 Å) W–C bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to eight W and two equivalent Co atoms. Both W–W bond lengths are 2.57 Å. Both W–Co bond lengths are 2.65 Å. Co is bonded in a 2-coordinate geometry to two equivalent W and two equivalent C atoms. Both Co–C bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent W atoms to form distorted edge-sharing CW6 pentagonal pyramids. In the second C site, C is bonded to four equivalent W and two equivalent Co atoms to form CCo2W4 octahedra that share corners with six equivalent CCo2W4 octahedra and edges with two equivalent CW6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°.
DOI: 10.17188/1746919
title: Materials Data on AuCl by Materials Project

description: AuCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Au1+ is bonded to four equivalent Cl1- atoms to form corner-sharing AuCl4 tetrahedra. All Au–Cl bond lengths are 2.61 Å. Cl1- is bonded to four equivalent Au1+ atoms to form corner-sharing ClAu4 tetrahedra.
DOI: 10.17188/1746920
title: Materials Data on Sm2BiO2 by Materials Project

description: Sm2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Sm–Bi bond lengths are 3.64 Å. All Sm–O bond lengths are 2.30 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. O is bonded to four equivalent Sm atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1746921
title: Materials Data on LiPmGa2 by Materials Project

description: LiPmGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Li–Ga bond lengths are 3.01 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pm–Ga bond lengths are 3.01 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pm atoms.
DOI: 10.17188/1746922
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven equivalent CeCe2Mg10 cuboctahedra, edges with eleven equivalent MgCe4Mg8 cuboctahedra, faces with six equivalent CeCe2Mg10 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.41 Å. There are four shorter (3.34 Å) and two longer (3.36 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with three equivalent CeCe2Mg10 cuboctahedra, edges with fifteen MgCe6Mg6 cuboctahedra, faces with eight equivalent CeCe2Mg10 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are two shorter (3.19 Å) and four longer (3.38 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. Ce is bonded to ten Mg and two equivalent Ce atoms to form CeCe2Mg10 cuboctahedra that share corners with six equivalent CeCe2Mg10 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eight equivalent CeCe2Mg10 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, faces with six equivalent CeCe2Mg10 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. Both Ce–Ce bond lengths are 3.19 Å.
DOI: 10.17188/1746923
title: Materials Data on CuAgGeSe3 by Materials Project

description: CuAgGeSe3 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.70 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with five equivalent AgSe4 tetrahedra, and corners with five equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+, one Cu1+, and one Ge4+ atom to form corner-sharing SeCuAg2Ge tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SeCu2AgGe tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, one Cu1+, and two equivalent Ge4+ atoms to form corner-sharing SeCuAgGe2 tetrahedra.
DOI: 10.17188/1746924
title: Materials Data on InPO6 by Materials Project

description: (In2P2O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one In2P2O11 framework. In the In2P2O11 framework, there are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of In–O bond distances ranging from 2.08–2.28 Å. In the second In site, In is bonded to six O atoms to form distorted InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of In–O bond distances ranging from 2.10–2.69 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three In atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one In and one O atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one In and one P atom.
DOI: 10.17188/1746925
title: Materials Data on LiMnFeF6 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: 10.17188/1746926
title: Materials Data on Na2LiLuCl6 by Materials Project

description: Na2LiLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Na–Cl bond lengths are 3.59 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Li1+, and one Lu3+ atom.
DOI: 10.17188/1746928
title: Materials Data on Gd3Lu by Materials Project

description: LuGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Gd atoms to form LuGd12 cuboctahedra that share corners with six equivalent LuGd12 cuboctahedra, corners with twelve equivalent GdGd8Lu4 cuboctahedra, edges with eighteen equivalent GdGd8Lu4 cuboctahedra, faces with eight equivalent LuGd12 cuboctahedra, and faces with twelve equivalent GdGd8Lu4 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.58 Å) Lu–Gd bond lengths. Gd is bonded to four equivalent Lu and eight equivalent Gd atoms to form GdGd8Lu4 cuboctahedra that share corners with four equivalent LuGd12 cuboctahedra, corners with fourteen equivalent GdGd8Lu4 cuboctahedra, edges with six equivalent LuGd12 cuboctahedra, edges with twelve equivalent GdGd8Lu4 cuboctahedra, faces with four equivalent LuGd12 cuboctahedra, and faces with sixteen equivalent GdGd8Lu4 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.53–3.60 Å.
DOI: 10.17188/1746929
title: Materials Data on MgVO3 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: 10.17188/1746930
title: Materials Data on SrBiS2F by Materials Project

description: SrFBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.14 Å. All Sr–F bond lengths are 2.51 Å. Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Bi–S bond distances ranging from 2.51–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1746931
title: Materials Data on Ti2(Ni7B2)3 by Materials Project

description: Ni21Ti2B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ti–Ni bond lengths are 2.42 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Ti and three equivalent B atoms to form a mixture of edge and corner-sharing NiTiB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1746932
title: Materials Data on CeDyFe4 by Materials Project

description: DyCeFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All Dy–Ce bond lengths are 3.16 Å. All Dy–Fe bond lengths are 3.02 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Fe atoms. All Ce–Fe bond lengths are 3.02 Å. Fe is bonded to three equivalent Dy, three equivalent Ce, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeCe3Dy3Fe6 cuboctahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Fe–Fe bond lengths.
DOI: 10.17188/1746934
title: Materials Data on LiDyGe by Materials Project

description: LiDyGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.77 Å) Li–Ge bond lengths. Dy is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.97 Å) and four longer (3.01 Å) Dy–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Dy atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Dy atoms.
DOI: 10.17188/1746935
title: Materials Data on LiVSnO4 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: 10.17188/1746936
title: Materials Data on CaMg6Ni by Materials Project

description: CaMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ni atoms to form a mixture of corner and face-sharing CaMg10Ni2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.17–3.34 Å. Both Ca–Ni bond lengths are 3.15 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ca, four Mg, and one Ni atom. There are two shorter (3.09 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. Both Mg–Ni bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.29 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Ca and eight Mg atoms.
DOI: 10.17188/1746937
title: Materials Data on Ba2HCl2 by Materials Project

description: Ba2HCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HCl2 cluster. Ba is bonded in a linear geometry to one H and one Cl atom. The Ba–H bond length is 2.53 Å. The Ba–Cl bond length is 2.71 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Cl is bonded in a single-bond geometry to one Ba atom.
DOI: 10.6084/m9.figshare.13360424
title: PS U (Chapter II, Evans Dissertation)

description: This is drone product set U from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy downstream mill area in Dover, NH, USA. The imagery was collected on August 16, 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.
DOI: 10.17188/1746938
title: Materials Data on Cs2Al(TeO4)3 by Materials Project

description: Cs2Al(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are three shorter (3.09 Å) and three longer (3.12 Å) Cs–O bond lengths. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. All Al–O bond lengths are 1.91 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–72°. There is two shorter (1.90 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Al, and one Te atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.
DOI: 10.17188/1746939
title: Materials Data on HfCuRh2 by Materials Project

description: HfRh2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfRh2Cu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.20 Å. Rh is bonded in a linear geometry to one Hf and one Cu atom. The Rh–Cu bond length is 2.45 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1746940
title: Materials Data on WO2 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: 10.17188/1746941
title: Materials Data on TbFe4(CuO4)3 by Materials Project

description: TbFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tb4+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Tb–O bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.02 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Tb4+, two equivalent Fe3+, and one Cu+2.67+ atom.
DOI: 10.17188/1746942
title: Materials Data on NdSn3Ru by Materials Project

description: NdRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Nd–Ru bond lengths are 3.47 Å. There are four shorter (3.42 Å) and eight longer (3.44 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Nd–Sn bond lengths are 3.43 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.69 Å. Sn is bonded in a 2-coordinate geometry to four Nd, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.09 Å) and two longer (3.19 Å) Sn–Sn bond lengths.