cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747064
title: Materials Data on NiSO9 by Materials Project

description: NiSO9 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one NiSO9 ribbon oriented in the (0, 1, 0) direction. Ni is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.18 Å. S is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ni, one S, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.77 Å. In the sixth O site, O is bonded in a water-like geometry to two O atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one S and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ni and one O atom.
DOI: 10.17188/1747065
title: Materials Data on LiFePO5 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: 10.17188/1747067
title: Materials Data on NbBi2O5F by Materials Project

description: Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms.
DOI: 10.17188/1747070
title: Materials Data on K2RbAsF6 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: 10.17188/1747071
title: Materials Data on LiNi2O3 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.13353278.v1
title: PS S (Chapter II, Evans Dissertation)

description: This is drone product set S from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy sediment area in Dover, NH, USA. The imagery was collected on November 15, 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: 10.17188/1747073
title: Materials Data on Fe3OF5 by Materials Project

description: Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.12 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.37 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The Fe–O bond length is 2.01 Å. There are three shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–F bond distances ranging from 1.99–2.19 Å. In the sixth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.
DOI: 10.17188/1747074
title: Materials Data on NbN2Cl5 by Materials Project

description: (Nb2NCl10)2(N2)3 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Nb2NCl10 clusters. In each Nb2NCl10 cluster, Nb5+ is bonded to one N and five Cl1- atoms to form corner-sharing NbNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–N bond length is 2.19 Å. There are one shorter (2.32 Å) and four longer (2.36 Å) Nb–Cl bond lengths. N is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1747075
title: Materials Data on SnAu by Materials Project

description: AuSn is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Au is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.97–3.16 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Au atoms.
DOI: 10.17188/1747076
title: Materials Data on Mg(InS2)2 by Materials Project

description: MgIn2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven S2- atoms to form distorted MgS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with five InS6 octahedra, edges with two equivalent MgS7 pentagonal bipyramids, and faces with two equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–66°. There are a spread of Mg–S bond distances ranging from 2.64–2.97 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one MgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.59–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with four InS6 octahedra, and edges with four equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SMg3In2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SMg2In3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SMg2In3 square pyramids that share corners with two equivalent SMg3In2 square pyramids, corners with two equivalent SMg2In3 trigonal bipyramids, edges with five SMg2In3 square pyramids, and edges with three equivalent SMg2In3 trigonal bipyramids.
DOI: 10.17188/1747077
title: Materials Data on YbHCl by Materials Project

description: YbHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Yb–H bond lengths are 2.30 Å. There are four shorter (2.87 Å) and one longer (3.07 Å) Yb–Cl bond lengths. H1- is bonded to four equivalent Yb2+ atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Yb2+ atoms.
DOI: 10.17188/1747078
title: Materials Data on Ce2MgSe4 by Materials Project

description: MgCe2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six CeSe6 octahedra and edges with three CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mg–Se bond distances ranging from 2.56–2.62 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with four equivalent CeSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four CeSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are four shorter (2.97 Å) and two longer (3.01 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with eight CeSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent CeSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ce–Se bond distances ranging from 2.97–3.04 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ce3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ce3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Ce3+ atoms to form distorted corner-sharing SeCe3Mg trigonal pyramids.
DOI: 10.17188/1747079
title: Materials Data on Mg(CoO2)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: 10.17188/1747080
title: Materials Data on Li7Mn5O12 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: 10.17188/1747081
title: Materials Data on LaSnPd by Materials Project

description: LaPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of La–Pd bond distances ranging from 3.19–3.54 Å. There are a spread of La–Sn bond distances ranging from 3.33–3.46 Å. Pd is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.95 Å. Sn is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Pd atoms.
DOI: 10.17188/1747082
title: Materials Data on O2 by Materials Project

description: O2 is black P structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1747083
title: Materials Data on MgUS2O21 by Materials Project

description: MgO10US2O11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four MgO10 clusters and two US2O11 sheets oriented in the (0, 0, 1) direction. In each MgO10 cluster, Mg is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two O atoms. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each US2O11 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six 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 single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1747084
title: Materials Data on B2H24PdC8(SF2)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: 10.17188/1747085
title: Materials Data on MgZrZn2 by Materials Project

description: MgZrZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgZrZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.85 Å. Zr is bonded in a linear geometry to two equivalent Zn atoms. Both Zr–Zn bond lengths are 2.82 Å. Zn is bonded in a linear geometry to one Mg and one Zr atom.
DOI: 10.17188/1747086
title: Materials Data on Yb4Mn3 by Materials Project

description: Yb4Mn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.00–3.46 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.01–3.45 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.01–3.46 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to four Mn atoms. There are a spread of Yb–Mn bond distances ranging from 3.08–3.28 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Yb and three Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.45 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the third Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to eight Yb and one Mn atom. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six Yb atoms.
DOI: 10.17188/1747087
title: Materials Data on CaNdMn2O6 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: 10.17188/1747088
title: Materials Data on Cd3Pb2Se4(IO6)2 by Materials Project

description: Cd3Pb2Se4(O6I)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.71 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.86 Å. Pb2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.64 Å. There are a spread of Pb–I bond distances ranging from 3.47–3.54 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+, one Pb2+, and one Se4+ atom to form distorted corner-sharing OCd2PbSe tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.79 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Pb2+, one Se4+, and one I1- atom. The O–I bond length is 3.78 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+, one Pb2+, and one Se4+ atom. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ and two O2- atoms.
DOI: 10.17188/1747089
title: Materials Data on CeGaIr by Materials Project

description: CeIrGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Ga atoms. There are a spread of Ce–Ir bond distances ranging from 2.84–3.06 Å. There are a spread of Ce–Ga bond distances ranging from 3.11–3.31 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.64–2.70 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Ce and four equivalent Ir atoms.