cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747256
title: Materials Data on PmBr2 by Materials Project

description: PmBr2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pm is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing PmBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Pm–Br bond lengths are 2.98 Å. Br is bonded in a 3-coordinate geometry to three equivalent Pm atoms.
DOI: 10.17188/1747257
title: Materials Data on ErSI by Materials Project

description: ErSI crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted trigonal planar geometry to three S2- and six I1- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Er–S bond lengths. There are a spread of Er–I bond distances ranging from 3.61–3.65 Å. In the second Er3+ site, Er3+ is bonded in a trigonal planar geometry to three equivalent S2- and six equivalent I1- atoms. All Er–S bond lengths are 2.59 Å. All Er–I bond lengths are 3.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Er3+ and six I1- atoms. There are two shorter (3.64 Å) and four longer (3.65 Å) S–I bond lengths. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Er3+ and six equivalent I1- atoms. All S–I bond lengths are 3.62 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Er3+ and six S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra. In the second I1- site, I1- is bonded to six equivalent Er3+ and six equivalent S2- atoms to form a mixture of distorted face and edge-sharing IEr6S6 cuboctahedra.
DOI: 10.17188/1747258
title: Materials Data on Hf2PbC by Materials Project

description: Hf2PbC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to three equivalent Pb and three equivalent C atoms. All Hf–Pb bond lengths are 3.15 Å. All Hf–C bond lengths are 2.29 Å. Pb is bonded in a 12-coordinate geometry to six equivalent Hf atoms. C is bonded to six equivalent Hf atoms to form edge-sharing CHf6 octahedra.
DOI: 10.17188/1747259
title: Materials Data on Y2GaPb by Materials Project

description: Y2GaPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2GaPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ga and one Pb atom. The Y–Ga bond length is 2.84 Å. The Y–Pb bond length is 2.86 Å. Ga is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1747260
title: Materials Data on CsU2(AsO9)2 by Materials Project

description: CsU2(AsO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.83 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.28 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. All As–O bond lengths are 1.72 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.22 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one O atom. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1747262
title: Materials Data on Mg3Al by Materials Project

description: AlMg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Al atoms to form MgMg8Al4 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen equivalent MgMg8Al4 cuboctahedra, edges with six equivalent AlMg12 cuboctahedra, edges with twelve equivalent MgMg8Al4 cuboctahedra, faces with four equivalent AlMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Al4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Al bond lengths. Al is bonded to twelve equivalent Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg8Al4 cuboctahedra, edges with eighteen equivalent MgMg8Al4 cuboctahedra, faces with eight equivalent AlMg12 cuboctahedra, and faces with twelve equivalent MgMg8Al4 cuboctahedra.
DOI: 10.17188/1747263
title: Materials Data on CaMo3O7 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: 10.17188/1747264
title: Materials Data on CdIn3 by Materials Project

description: CdIn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Cd–In bond lengths are 3.27 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent In atoms. All In–In bond lengths are 3.27 Å. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent In atoms.
DOI: 10.17188/1747265
title: Materials Data on SrNdMgRuO6 by Materials Project

description: SrNdMgRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.82 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Nd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Mg2+, one Nd3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, two equivalent Nd3+, and one Ru5+ atom.
DOI: 10.17188/1747267
title: Materials Data on Te(Br3N)2 by Materials Project

description: N2TeBr6 is Fluorite structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of sixty-four ammonia molecules and thirty-two TeBr6 clusters. In each TeBr6 cluster, Te4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Te–Br bond lengths are 2.57 Å. Br1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1747268
title: Materials Data on Tb7Mg3Ge8 by Materials Project

description: Mg3Tb7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.79–3.10 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.80–3.09 Å. There are seven inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.32 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.97–3.35 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.32 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.35 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.08 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.88–3.06 Å. In the seventh Tb site, Tb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.85–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Tb, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Tb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Tb, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Tb, and one Ge atom. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Tb, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Tb, and one Ge atom.
DOI: 10.17188/1747269
title: Materials Data on Li2MgBr4 by Materials Project

description: Li2MgBr4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent MgBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.70 Å) and four longer (2.86 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with four equivalent MgBr6 octahedra and edges with six LiBr6 octahedra. There are two shorter (2.70 Å) and four longer (2.73 Å) Li–Br bond lengths. Mg2+ is bonded to six Br1- atoms to form MgBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MgBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.62 Å) and four longer (2.77 Å) Mg–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mg2+ atom. In the second Br1- site, Br1- is bonded to three Li1+ and two equivalent Mg2+ atoms to form a mixture of edge and corner-sharing BrLi3Mg2 square pyramids.
DOI: 10.17188/1747270
title: Materials Data on EuGaO3 by Materials Project

description: EuGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.68 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OEu2Ga2 tetrahedra.
DOI: 10.17188/1747271
title: Materials Data on K2AlInF6 by Materials Project

description: K2InAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent InF6 octahedra, and faces with four equivalent AlF6 octahedra. All K–F bond lengths are 3.16 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.60 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+, one In1+, and one Al3+ atom.
DOI: 10.17188/1747273
title: Materials Data on Rb2AlTlI6 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: 10.17188/1747274
title: Materials Data on CsRb2TlBr6 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.13363430
title: PS X (Chapter II, Evans Dissertation)

description: This is drone product set X 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 24, 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: 10.17188/1747275
title: Materials Data on K2LiTe2 by Materials Project

description: K2LiTe2 is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2LiTe2 cluster. K1+ is bonded in a single-bond geometry to one Te+1.50- atom. The K–Te bond length is 3.07 Å. Li1+ is bonded in a linear geometry to two equivalent Te+1.50- atoms. Both Li–Te bond lengths are 2.60 Å. Te+1.50- is bonded in a linear geometry to one K1+ and one Li1+ atom.
DOI: 10.6084/m9.figshare.13363430.v1
title: PS X (Chapter II, Evans Dissertation)

description: This is drone product set X 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 24, 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: 10.17188/1747276
title: Materials Data on PrSiP3 by Materials Project

description: PrSiP2P crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of eight phosphine molecules; eight praseodymium molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.26 Å. In the second Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.28 Å. There are four inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1747277
title: Materials Data on Li4Mn3F10 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: 10.17188/1747278
title: Materials Data on Y2ZnPt by Materials Project

description: Y2PtZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PtZn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pt and one Zn atom. The Y–Pt bond length is 2.51 Å. The Y–Zn bond length is 3.11 Å. Pt is bonded in a linear geometry to two equivalent Y atoms. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1747280
title: Materials Data on Fe3Co3(SbO8)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