cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746554
title: Materials Data on Cr3Co2 by Materials Project

description: Cr3Co2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are seven inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to eight Cr and seven Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.39–2.89 Å. There are a spread of Cr–Co bond distances ranging from 2.57–2.84 Å. In the second Cr site, Cr is bonded in a 11-coordinate geometry to seven Cr and eight Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.37–2.81 Å. There are a spread of Cr–Co bond distances ranging from 2.56–2.84 Å. In the third Cr site, Cr is bonded in a 7-coordinate geometry to six Cr and five Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.29–2.81 Å. There are a spread of Cr–Co bond distances ranging from 2.41–2.67 Å. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to nine Cr and five Co atoms. There are a spread of Cr–Cr bond distances ranging from 2.33–2.74 Å. There are a spread of Cr–Co bond distances ranging from 2.42–2.70 Å. In the fifth Cr site, Cr is bonded in a 7-coordinate geometry to seven Cr and five Co atoms. Both Cr–Cr bond lengths are 2.25 Å. There are a spread of Cr–Co bond distances ranging from 2.49–2.53 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to five Cr and seven Co atoms. There are a spread of Cr–Co bond distances ranging from 2.24–2.51 Å. In the seventh Cr site, Cr is bonded in a 7-coordinate geometry to seven Cr and five Co atoms. There are a spread of Cr–Co bond distances ranging from 2.48–2.53 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to nine Cr and three Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCr9Co3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.51 Å. In the second Co site, Co is bonded to nine Cr and three Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCr9Co3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.48 Å. In the third Co site, Co is bonded to six Cr and six Co atoms to form distorted CoCr6Co6 cuboctahedra that share corners with sixteen CoCr9Co3 cuboctahedra, edges with two equivalent CoCr6Co6 cuboctahedra, and faces with four equivalent CoCr9Co3 cuboctahedra. Both Co–Co bond lengths are 2.55 Å. In the fourth Co site, Co is bonded to eight Cr and four equivalent Co atoms to form CoCr8Co4 cuboctahedra that share corners with sixteen CoCr9Co3 cuboctahedra, edges with two equivalent CoCr8Co4 cuboctahedra, and faces with four equivalent CoCr9Co3 cuboctahedra. In the fifth Co site, Co is bonded in a distorted linear geometry to nine Cr and five Co atoms.
DOI: 10.17188/1746555
title: Materials Data on EuZn11 by Materials Project

description: EuZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.31–3.46 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.01 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Zn atoms. All Zn–Zn bond lengths are 2.81 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.
DOI: 10.17188/1746556
title: Materials Data on YTiNbO6 by Materials Project

description: YNbTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1746557
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one SrMg sheet oriented in the (0, 0, 1) direction. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are three shorter (3.57 Å) and three longer (3.61 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.60 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. All Mg–Mg bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Sr atoms.
DOI: 10.17188/1746558
title: Materials Data on Na2SrVP2O9 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: 10.17188/1746559
title: Materials Data on LiCrPO5 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: 10.17188/1746560
title: Materials Data on K3Tb(BO3)2 by Materials Project

description: K3Tb(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.82 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.75 Å) and two longer (2.81 Å) K–O bond lengths. Tb3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.29 Å) and four longer (2.30 Å) Tb–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tb3+, and one B3+ atom.
DOI: 10.17188/1746561
title: Materials Data on KCr2PbF9 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: 10.17188/1746562
title: Materials Data on Li2Mn3NbO8 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: 10.17188/1746563
title: Materials Data on Lu3Ge13Ru4 by Materials Project

description: Lu3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Lu–Ru bond lengths are 3.17 Å. There are eight shorter (3.13 Å) and four longer (3.20 Å) Lu–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Ru, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1746564
title: Materials Data on Nd2B8O15 by Materials Project

description: Nd2B8O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.94 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.
DOI: 10.6084/m9.figshare.13350788
title: PS Q (Chapter II, Evans Dissertation)

description: This is drone product set Q 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 July 30, 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: 10.6084/m9.figshare.13350788.v1
title: PS Q (Chapter II, Evans Dissertation)

description: This is drone product set Q 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 July 30, 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: 10.17188/1746565
title: Materials Data on CsMn2V2ClO7 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: 10.17188/1746566
title: Materials Data on Fe(NF2)3 by Materials Project

description: FeNF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one FeNF6 framework. In the FeNF6 framework, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.99 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.87 Å. F1- is bonded in a linear geometry to one Fe3+ and one N1+ atom.
DOI: 10.17188/1746567
title: Materials Data on GaNi3 by Materials Project

description: Ni3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with fourteen equivalent NiGa4Ni8 cuboctahedra, edges with six equivalent GaNi12 cuboctahedra, edges with twelve NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with sixteen NiGa4Ni8 cuboctahedra. There are six shorter (2.51 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with fourteen NiGa4Ni8 cuboctahedra, edges with six equivalent GaNi12 cuboctahedra, edges with twelve equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with sixteen NiGa4Ni8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ga bond lengths. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with six equivalent GaNi12 cuboctahedra, corners with twelve NiGa4Ni8 cuboctahedra, edges with eighteen NiGa4Ni8 cuboctahedra, faces with eight equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.
DOI: 10.17188/1746568
title: Materials Data on Y2Si3(WO4)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: 10.17188/1746569
title: Materials Data on K2Bi2O5 by Materials Project

description: K2Bi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.90 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent BiO5 square pyramids. There are four shorter (3.08 Å) and eight longer (3.26 Å) K–O bond lengths. Bi4+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with five equivalent BiO5 square pyramids and faces with four equivalent KO12 cuboctahedra. There are one shorter (2.11 Å) and four longer (2.20 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OK4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746570
title: Materials Data on TbCdHg2 by Materials Project

description: TbHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tb–Hg bond lengths are 3.13 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.13 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1746571
title: Materials Data on Li2Fe3WO8 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: 10.17188/1746572
title: Materials Data on NbVRe by Materials Project

description: NbVRe crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Nb is bonded in a 8-coordinate geometry to six equivalent Nb, four equivalent V, and four equivalent Re atoms. There are four shorter (2.76 Å) and two longer (3.13 Å) Nb–Nb bond lengths. There are two shorter (2.75 Å) and two longer (3.20 Å) Nb–V bond lengths. There are two shorter (2.78 Å) and two longer (3.23 Å) Nb–Re bond lengths. V is bonded in a 2-coordinate geometry to four equivalent Nb and two equivalent Re atoms. Both V–Re bond lengths are 2.56 Å. Re is bonded in a 4-coordinate geometry to four equivalent Nb and two equivalent V atoms.
DOI: 10.17188/1746573
title: Materials Data on Tm2ZnIn by Materials Project

description: Tm2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Tm–Zn bond lengths are 3.14 Å. All Tm–In bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1746574
title: Materials Data on CaZn2O8 by Materials Project

description: CaZn2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent CaO8 hexagonal bipyramids and corners with four equivalent ZnO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and corners with two equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Zn, and one O atom. The O–O bond length is 1.50 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom.
DOI: 10.17188/1746575
title: Materials Data on AlAg3F6 by Materials Project

description: Ag3AlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent AlF6 octahedra. All Ag–F bond lengths are 2.98 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.37 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.82 Å. F1- is bonded in a 2-coordinate geometry to five Ag1+ and one Al3+ atom.