cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748611
title: Materials Data on Ti4Al2CN by Materials Project

description: Ti4Al2CN is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.86 Å. All Ti–N bond lengths are 2.09 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.10 Å. Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with three equivalent CTi6 octahedra, edges with three equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 3.04 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.
DOI: 10.17188/1748612
title: Materials Data on Li4CrFe(WO6)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: 10.17188/1748613
title: Materials Data on LiCo(PO3)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: 10.17188/1748614
title: Materials Data on SrFe3(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: 10.17188/1748615
title: Materials Data on LiMnSiO4 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: 10.17188/1748616
title: Materials Data on Bi5O7F by Materials Project

description: Bi5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Bi5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.75 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.25 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. Both Bi–F bond lengths are 2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.60 Å. F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom.
DOI: 10.17188/1748617
title: Materials Data on BaBi2(BrO)2 by Materials Project

description: BaBrBi2O2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBr sheets oriented in the (0, 0, 1) direction and two Bi2O2Br sheets oriented in the (0, 0, 1) direction. In each BaBr sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Ba–Br bond lengths are 3.27 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In each Bi2O2Br sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.38 Å. All Bi–Br bond lengths are 3.28 Å. In the second Bi2+ site, Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.38 Å. O2- is bonded to four Bi2+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi2+ atoms.
DOI: 10.6084/m9.figshare.13341575
title: PS H (Chapter II, Evans Dissertation)

description: This is drone product set H from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy reservoir area in Dover, NH, USA. The imagery was collected on August 14, 2019 using a DJI Phantom 3 Professional drone. Ground control points were used for georeferencing the imagery during SfM processing, surveyed with a Topcon Hiper Lite+. 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: 10.17188/1748618
title: Materials Data on KHg3 by Materials Project

description: KHg3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form a mixture of edge, face, and corner-sharing KHg12 cuboctahedra. There are eight shorter (3.53 Å) and four longer (3.60 Å) K–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent K atoms to form a mixture of distorted edge and corner-sharing HgK4 tetrahedra. In the second Hg site, Hg is bonded in a square co-planar geometry to four equivalent K atoms.
DOI: 10.17188/1748619
title: Materials Data on Ba5LaSi6 by Materials Project

description: Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.48–3.55 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.82 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.52 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.93 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.54 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.19–3.23 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, two equivalent La, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms.
DOI: 10.17188/1748620
title: Materials Data on CeNdSi2 by Materials Project

description: NdCeSi2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Nd–Si bond distances ranging from 3.05–3.23 Å. Ce is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ce–Si bond distances ranging from 3.05–3.22 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, three equivalent Ce, and two equivalent Si atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Nd, four equivalent Ce, and two equivalent Si atoms.
DOI: 10.17188/1748621
title: Materials Data on Ni5O6 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: 10.17188/1748622
title: Materials Data on Li3CoO3 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: 10.17188/1748623
title: Materials Data on Sr7OsN6 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: 10.17188/1748624
title: Materials Data on Mg5Sn by Materials Project

description: Mg5Sn crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with eighteen equivalent MgMg10Sn2 cuboctahedra, edges with four equivalent SnMg12 cuboctahedra, edges with fourteen MgMg10Sn2 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with sixteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sn bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sn atoms to form distorted MgMg9Sn3 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg9Sn3 cuboctahedra, edges with eighteen MgMg10Sn2 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with sixteen MgMg10Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–Sn bond lengths are 3.19 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg9Sn3 cuboctahedra, edges with six equivalent SnMg12 cuboctahedra, edges with twelve equivalent MgMg10Sn2 cuboctahedra, and faces with twenty MgMg10Sn2 cuboctahedra.
DOI: 10.17188/1748625
title: Materials Data on NbW by Materials Project

description: NbW crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two NbW sheets oriented in the (0, 1, 0) direction. Nb is bonded in a 4-coordinate geometry to four equivalent W atoms. All Nb–W bond lengths are 2.81 Å. W is bonded in a 4-coordinate geometry to four equivalent Nb atoms.
DOI: 10.17188/1748626
title: Materials Data on InBi2N3 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: 10.17188/1748627
title: Materials Data on NaBe2N3F8 by Materials Project

description: (NaBe2F6)2N2(NF)4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ammonia molecule; two monofluoroamine molecules; and one NaBe2F6 sheet oriented in the (0, 0, 1) direction. In the NaBe2F6 sheet, Na1+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Na–F bond lengths are 2.31 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Be–F bond lengths are 1.47 Å. F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Be2+ atom.
DOI: 10.17188/1748628
title: Materials Data on NaTi3F7 by Materials Project

description: NaTi3F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share edges with two equivalent NaF8 hexagonal bipyramids and edges with six TiF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.70 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.08–2.16 Å. In the second Ti2+ site, Ti2+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with six TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ti–F bond distances ranging from 2.01–2.25 Å. In the third Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 2.02–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Ti2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ti2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two Ti2+ atoms.
DOI: 10.17188/1748629
title: Materials Data on CeTl(WO4)2 by Materials Project

description: CeTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded to four O2- atoms to form distorted CeO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ce–O bond distances ranging from 2.29–2.35 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CeO4 tetrahedra and an edgeedge with one CeO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.27 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.34 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded to one Ce3+ and three W6+ atoms to form distorted edge-sharing OCeW3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one W6+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1748630
title: Materials Data on LiFe(SiO3)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: 10.17188/1748631
title: Materials Data on TaSe3 by Materials Project

description: TaSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TaSe3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.79 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.98 Å. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Ta–Se bond distances ranging from 2.65–2.79 Å. There are nine inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the third Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fifth Se+1.67- site, Se+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1748632
title: Materials Data on Y5Mg by Materials Project

description: MgY5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Y atoms. There are a spread of Mg–Y bond distances ranging from 3.41–3.60 Å. There are five inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with twelve YY9Mg3 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form a mixture of face, edge, and corner-sharing YY9Mg3 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.42–3.59 Å. In the third Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of face, edge, and corner-sharing YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.62 Å. In the fourth Y site, Y is bonded to one Mg and eleven Y atoms to form a mixture of face, edge, and corner-sharing YY11Mg cuboctahedra. There are two shorter (3.47 Å) and two longer (3.59 Å) Y–Y bond lengths. In the fifth Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of face, edge, and corner-sharing YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.59 Å.
DOI: 10.17188/1748634
title: Materials Data on Co(WCl5)2 by Materials Project

description: Co(WCl5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Co(WCl5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and edges with two equivalent CoCl6 octahedra. There are four shorter (2.38 Å) and two longer (2.45 Å) W–Cl bond lengths. In the second W4+ site, W4+ is bonded to six Cl1- atoms to form WCl6 octahedra that share an edgeedge with one WCl6 octahedra and an edgeedge with one CoCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.31–2.47 Å. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with three WCl6 octahedra. There are a spread of Co–Cl bond distances ranging from 2.41–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W4+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one W4+ and one Co2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one W4+ and one Co2+ atom.