cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748441
title: Materials Data on TbB2Rh3 by Materials Project

description: TbRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Tb, twelve equivalent Rh, and six equivalent B atoms. Both Tb–Tb bond lengths are 3.14 Å. All Tb–Rh bond lengths are 3.14 Å. All Tb–B bond lengths are 3.14 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Rh atoms.
DOI: 10.17188/1748442
title: Materials Data on Ca2MnN3 by Materials Project

description: Ca2MnN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N+2.33- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.75 Å. In the second Ca2+ site, Ca2+ is bonded to seven N+2.33- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one MnN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent MnN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.39–2.77 Å. Mn3+ is bonded to four N+2.33- atoms to form MnN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent MnN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There is one shorter (1.75 Å) and three longer (1.77 Å) Mn–N bond length. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and two equivalent Mn3+ atoms. In the second N+2.33- site, N+2.33- is bonded in a 6-coordinate geometry to five Ca2+ and one Mn3+ atom. In the third N+2.33- site, N+2.33- is bonded to five Ca2+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing NCa5Mn octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1748443
title: Materials Data on ErInCu4 by Materials Project

description: ErCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Er–Cu bond lengths are 2.99 Å. All Er–In bond lengths are 3.12 Å. Cu is bonded to three equivalent Er, six equivalent Cu, and three equivalent In atoms to form a mixture of edge, face, and corner-sharing CuEr3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.55 Å. All Cu–In bond lengths are 2.99 Å. In is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cu atoms.
DOI: 10.17188/1748444
title: Materials Data on Li6SbS2 by Materials Project

description: Li6SbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three equivalent Sb2- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.97–3.19 Å. The Li–S bond length is 2.39 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb2- and two equivalent S2- atoms. The Li–Sb bond length is 2.88 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.32–2.40 Å. Sb2- is bonded in a 12-coordinate geometry to eight Li1+ atoms. S2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°.
DOI: 10.17188/1748446
title: Materials Data on Y2AlAg by Materials Project

description: Y2AgAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AgAl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ag and one Al atom. The Y–Ag bond length is 3.01 Å. The Y–Al bond length is 2.90 Å. Ag is bonded in a linear geometry to two equivalent Y atoms. Al is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1748447
title: Materials Data on P(W2O7)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: 10.17188/1748450
title: Materials Data on Sm5Sn3 by Materials Project

description: Sm5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sm–Sn bond lengths are 3.29 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.16–3.66 Å. Sn is bonded in a 9-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1748451
title: Materials Data on Li2Fe3TeO8 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: 10.17188/1748452
title: Materials Data on LiV4OF11 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: 10.17188/1748453
title: Materials Data on VFe3(CuO2)4 by Materials Project

description: VFe3(CuO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. All O–V bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the second O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the third O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. All O–V bond lengths are 2.05 Å. In the fourth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. All O–Fe bond lengths are 2.05 Å. The O–Cu bond length is 1.85 Å. In the fifth O2- site, O2- is bonded to three equivalent V3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OV3Cu tetrahedra. The O–Cu bond length is 1.85 Å. In the sixth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. The O–Cu bond length is 1.85 Å. In the eighth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra. In the ninth O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra.
DOI: 10.17188/1748454
title: Materials Data on K2ScAgF6 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: 10.17188/1748455
title: Materials Data on In3Hg by Materials Project

description: HgIn2In crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two indium molecules and one HgIn2 sheet oriented in the (0, 0, 1) direction. In the HgIn2 sheet, Hg is bonded in a distorted rectangular see-saw-like geometry to four equivalent In atoms. All Hg–In bond lengths are 2.94 Å. In is bonded in a 4-coordinate geometry to two equivalent Hg and two equivalent In atoms. Both In–In bond lengths are 2.90 Å.
DOI: 10.17188/1748456
title: Materials Data on Cs4Ge(PSe3)4 by Materials Project

description: Cs4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.27 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.40 Å) and one longer (2.41 Å) Ge–Se bond lengths. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.35 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.35 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cs1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Cs1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom.
DOI: 10.17188/1748457
title: Materials Data on Li5Mn4(P2O7)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: 10.17188/1748458
title: Materials Data on K2SIO7 by Materials Project

description: K2SO7I is Zircon-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.13 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1748459
title: Materials Data on La2TlIn by Materials Project

description: La2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All La–Tl bond lengths are 3.45 Å. All La–In bond lengths are 3.45 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent La atoms. In is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1748460
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.67 Å. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1748461
title: Materials Data on Y3Si by Materials Project

description: Y3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Si atoms to form distorted YY8Si4 cuboctahedra that share corners with twelve equivalent YY8Si4 cuboctahedra, edges with eight equivalent SiY12 cuboctahedra, edges with sixteen equivalent YY8Si4 cuboctahedra, faces with four equivalent SiY12 cuboctahedra, and faces with fourteen equivalent YY8Si4 cuboctahedra. All Y–Y bond lengths are 3.30 Å. All Y–Si bond lengths are 3.30 Å. Si is bonded to twelve equivalent Y atoms to form SiY12 cuboctahedra that share corners with twelve equivalent SiY12 cuboctahedra, edges with twenty-four equivalent YY8Si4 cuboctahedra, faces with six equivalent SiY12 cuboctahedra, and faces with twelve equivalent YY8Si4 cuboctahedra.
DOI: 10.17188/1748462
title: Materials Data on Nd2Fe15Si2 by Materials Project

description: Nd2Fe15Si2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.32 Å. The Nd–Si bond length is 3.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.73 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form a mixture of edge, face, and corner-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. The Fe–Si bond length is 2.57 Å. Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.57 Å.
DOI: 10.6084/m9.figshare.13341455
title: PS G (Chapter II, Evans Dissertation)

description: This is drone product set G from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy tidal area in Dover, NH, USA. The imagery was collected on September 20, 2018 using a DJI Phantom 3 Professional drone. Ground control points were used for georeferencing the imagery during SfM processing, surveyed with a Topcon total station. 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: 10.6084/m9.figshare.13341455.v1
title: PS G (Chapter II, Evans Dissertation)

description: This is drone product set G from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy tidal area in Dover, NH, USA. The imagery was collected on September 20, 2018 using a DJI Phantom 3 Professional drone. Ground control points were used for georeferencing the imagery during SfM processing, surveyed with a Topcon total station. 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: 10.17188/1748464
title: Materials Data on V4O5F7 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: 10.17188/1748465
title: Materials Data on MnFe3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748466
title: Materials Data on Er(NiSb)2 by Materials Project

description: Er(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.28 Å) and four longer (3.45 Å) Er–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.54 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.46 Å) and four longer (2.54 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Er3+ and five Ni+1.50+ atoms.
DOI: 10.17188/1748467
title: Materials Data on Li5V2Co3O10 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: 10.17188/1748468
title: Materials Data on SrIn3 by Materials Project

description: SrIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent In atoms to form a mixture of corner and face-sharing SrIn12 cuboctahedra. All Sr–In bond lengths are 3.45 Å. In is bonded in a distorted square co-planar geometry to four equivalent Sr atoms.