cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747119
title: Materials Data on CaLaAl4 by Materials Project

description: CaLaAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All Ca–La bond lengths are 3.50 Å. All Ca–Al bond lengths are 3.35 Å. La is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All La–Al bond lengths are 3.35 Å. Al is bonded to three equivalent Ca, three equivalent La, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlCa3La3Al6 cuboctahedra. All Al–Al bond lengths are 2.86 Å.
DOI: 10.17188/1747120
title: Materials Data on K8Li13(FeO4)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: 10.17188/1747121
title: Materials Data on YbS2 by Materials Project

description: YbS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.05 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.66 Å. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to five equivalent Yb3+ atoms.
DOI: 10.17188/1747122
title: Materials Data on ScRhO3 by Materials Project

description: ScRhO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are four shorter (2.05 Å) and two longer (2.09 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Rh–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OSc2Rh2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Rh3+ atoms.
DOI: 10.17188/1747123
title: Materials Data on LiCoPO4 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: 10.6084/m9.figshare.13363022.v1
title: PS W (Chapter II, Evans Dissertation)

description: This is drone product set W from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Pawcatuck Bradford fishway area in Bradford, RI, USA. The imagery was collected on July 27, 2018 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: 10.17188/1747127
title: Materials Data on Sm(BC)2 by Materials Project

description: SmB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Sm–C bond lengths are 2.77 Å. B3+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.61 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Sm2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.43 Å.
DOI: 10.6084/m9.figshare.13363022
title: PS W (Chapter II, Evans Dissertation)

description: This is drone product set W from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Pawcatuck Bradford fishway area in Bradford, RI, USA. The imagery was collected on July 27, 2018 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: 10.17188/1747128
title: Materials Data on Cs2SiS3 by Materials Project

description: Cs2SiS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with three equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four CsS7 pentagonal bipyramids, corners with five equivalent SiS4 tetrahedra, edges with eight CsS7 pentagonal bipyramids, edges with two equivalent SiS4 tetrahedra, and faces with two equivalent CsS7 pentagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.53–4.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with eight CsS7 pentagonal bipyramids, edges with five CsS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Si4+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCs5Si octahedra. The corner-sharing octahedral tilt angles are 18°.
DOI: 10.17188/1747129
title: Materials Data on Yb(MgBi)2 by Materials Project

description: YbMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent YbBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent YbBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.95 Å) and one longer (3.01 Å) Mg–Bi bond lengths. Yb is bonded to six equivalent Bi atoms to form YbBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent YbBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Yb–Bi bond lengths are 3.32 Å. Bi is bonded to four equivalent Mg and three equivalent Yb atoms to form a mixture of distorted edge and corner-sharing BiYb3Mg4 pentagonal bipyramids.
DOI: 10.17188/1747130
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1747131
title: Materials Data on CdPd3 by Materials Project

description: Pd3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Cd atoms to form distorted PdCd4Pd8 cuboctahedra that share corners with twelve equivalent PdCd4Pd8 cuboctahedra, edges with eight equivalent CdPd12 cuboctahedra, edges with sixteen equivalent PdCd4Pd8 cuboctahedra, faces with four equivalent CdPd12 cuboctahedra, and faces with fourteen equivalent PdCd4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–Cd bond lengths are 2.86 Å. Cd is bonded to twelve equivalent Pd atoms to form CdPd12 cuboctahedra that share corners with twelve equivalent CdPd12 cuboctahedra, edges with twenty-four equivalent PdCd4Pd8 cuboctahedra, faces with six equivalent CdPd12 cuboctahedra, and faces with twelve equivalent PdCd4Pd8 cuboctahedra.
DOI: 10.17188/1747134
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.08 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.09 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.59 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.59 Å) Si–Si bond lengths.
DOI: 10.17188/1747135
title: Materials Data on SrMgO3 by Materials Project

description: SrMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Sr–O bond lengths are 2.85 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Mg atoms.
DOI: 10.17188/1747136
title: Materials Data on PrTa7O19 by Materials Project

description: PrTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.65 Å) Pr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1747137
title: Materials Data on FeHO2 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: 10.17188/1747138
title: Materials Data on UInPd by Materials Project

description: UPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.05 Å) and one longer (3.13 Å) U–Pd bond lengths. There are two shorter (3.22 Å) and four longer (3.42 Å) U–In bond lengths. In the second U site, U is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are a spread of U–Pd bond distances ranging from 3.04–3.15 Å. There are two shorter (3.22 Å) and four longer (3.43 Å) U–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six U and three In atoms. All Pd–In bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three U and six In atoms. All Pd–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six U and four Pd atoms. In the second In site, In is bonded in a 4-coordinate geometry to six U and four Pd atoms.
DOI: 10.17188/1747139
title: Materials Data on TbMgIn by Materials Project

description: MgTbIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four In atoms. There are two shorter (2.92 Å) and two longer (2.97 Å) Mg–In bond lengths. Tb is bonded in a 5-coordinate geometry to five In atoms. There are four shorter (3.24 Å) and one longer (3.25 Å) Tb–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tb atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.
DOI: 10.17188/1747140
title: Materials Data on Li3MnV4O8 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: 10.17188/1747141
title: Materials Data on Yb3H by Materials Project

description: (Yb)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and six ytterbium molecules.
DOI: 10.17188/1747142
title: Materials Data on Sn3P by Materials Project

description: Sn3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sn is bonded in a 12-coordinate geometry to eight equivalent Sn and two equivalent P atoms. There are a spread of Sn–Sn bond distances ranging from 3.15–3.36 Å. Both Sn–P bond lengths are 3.21 Å. P is bonded in a distorted hexagonal planar geometry to six equivalent Sn atoms.
DOI: 10.17188/1747143
title: Materials Data on Er2Si3 by Materials Project

description: Er2Si3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Er–Si bond distances ranging from 2.94–3.09 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Er–Si bond distances ranging from 2.92–3.04 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Er and one Si atom. The Si–Si bond length is 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Er and three Si atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Er and two equivalent Si atoms.
DOI: 10.17188/1747144
title: Materials Data on ZrTiN2 by Materials Project

description: ZrTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.23 Å. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zr2+ and four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr2+ and two equivalent Ti4+ atoms to form NZr4Ti2 octahedra that share corners with six equivalent NZr4Ti2 octahedra and edges with twelve NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747145
title: Materials Data on Li4Mn5Cr3O16 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: 10.17188/1747146
title: Materials Data on Rb2LuCl5 by Materials Project

description: Rb2LuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.72 Å. Lu3+ is bonded to six Cl1- atoms to form corner-sharing LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–Cl bond distances ranging from 2.52–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Lu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1747147
title: Materials Data on LiCr2(PO4)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: 10.17188/1747148
title: Materials Data on NaCo3P3(HO6)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: 10.17188/1747149
title: Materials Data on Ag2IO6 by Materials Project

description: Ag2O6I crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ag2O6I sheets oriented in the (0, 0, 1) direction. Ag is bonded in a distorted trigonal planar geometry to three equivalent O atoms. All Ag–O bond lengths are 2.18 Å. O is bonded in a bent 120 degrees geometry to one Ag and one I atom. The O–I bond length is 1.89 Å. I is bonded in an octahedral geometry to six equivalent O atoms.
DOI: 10.17188/1747150
title: Materials Data on Li6Mn5FeO12 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: 10.17188/1747151
title: Materials Data on K2MgCr2(H2O5)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