cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206684
title: Materials Data on Mg2PtO4 by Materials Project

description: Mg2PtO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (1.97 Å) and two longer (2.07 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent PtO6 octahedra. There are four shorter (2.07 Å) and two longer (2.14 Å) Mg–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent PtO6 octahedra, and edges with four equivalent MgO6 octahedra. All Pt–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Pt2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Pt4+ atom.
DOI: 10.17188/1206685
title: Materials Data on Ho2Ti2O7 by Materials Project

description: Ho2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with six equivalent HoO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.20 Å) and six longer (2.48 Å) Ho–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1206686
title: Materials Data on SrSeO3 by Materials Project

description: SrSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.12 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra.
DOI: 10.17188/1206687
title: Materials Data on Ba2TiO4 by Materials Project

description: Ba2TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.32 Å. Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.
DOI: 10.17188/1206688
title: Materials Data on CuAsSe2 by Materials Project

description: CuAsSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AsSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. As3+ is bonded to four equivalent Se2- atoms to form AsSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All As–Se bond lengths are 2.64 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent As3+ atoms to form corner-sharing SeCu2As2 tetrahedra.
DOI: 10.17188/1206689
title: Materials Data on Ho2Ni2Pb by Materials Project

description: Ho2Ni2Pb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Pb atoms. There are four shorter (2.83 Å) and two longer (2.93 Å) Ho–Ni bond lengths. All Ho–Pb bond lengths are 3.36 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Ho, two equivalent Ni, and one Pb atom. Both Ni–Ni bond lengths are 2.41 Å. The Ni–Pb bond length is 2.87 Å. Pb is bonded in a distorted q6 geometry to eight equivalent Ho and two equivalent Ni atoms.
DOI: 10.17188/1206690
title: Materials Data on Ba(InTe2)2 by Materials Project

description: Ba(InTe2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ba–Te bond lengths are 3.68 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms.
DOI: 10.17188/1206692
title: Materials Data on TaO2F by Materials Project

description: TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (1.99 Å) Ta–O bond length. Both Ta–F bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. Both F–Ta bond lengths are 1.99 Å.
DOI: 10.17188/1206693
title: Materials Data on Si by Materials Project

description: Si is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Si is bonded to eight equivalent Si atoms to form a mixture of edge and corner-sharing SiSi8 hexagonal bipyramids. There are two shorter (2.48 Å) and six longer (2.65 Å) Si–Si bond lengths.
DOI: 10.17188/1206694
title: Materials Data on Lu(MnGe)6 by Materials Project

description: LuMn6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to eight Ge atoms to form distorted edge-sharing LuGe8 hexagonal bipyramids. There are two shorter (2.78 Å) and six longer (2.98 Å) Lu–Ge bond lengths. Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are four shorter (2.52 Å) and two longer (2.69 Å) Mn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Lu, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.
DOI: 10.17188/1206695
title: Materials Data on Ce(SmS2)2 by Materials Project

description: Ce(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm+2.50+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.86–3.06 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Sm+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1206696
title: Materials Data on Ca(HoS2)2 by Materials Project

description: Ca(HoS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.80 Å) and four longer (3.05 Å) Ca–S bond lengths. Ho3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing HoS8 hexagonal bipyramids. There are a spread of Ho–S bond distances ranging from 2.74–3.01 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ho3+ atoms.
DOI: 10.26050/wdcc/cxeu11rua1
title: CORDEX simulations (evaluation, historical, rcp85, rcp45 and rcp26) on a ca. 12.5 km grid over Europe based on ALARO-0 forced by CNRM-CM5

description: Project: CORDEX dynamical downscaling data sets based on CMIP5 forcing - CORDEX (http://wcrp-cordex.ipsl.jussieu.fr) is a WCRP initiative to coordinate the downscaling of CMIP5 simulation results produced in support of the IPCC/AR5. About 30 institutes worldwide contributed to the CORDEX data base with more than 20 RCMs in various configurations and versions. CORDEX defined 13 domains (http://wcrp-cordex.ipsl.jussieu.fr/images/pdf/cordex_regions.pdf) with acronyms AFR(Africa), EUR(Europe), ARC(Arctic), ANT(Antarctica), MED(Mediterranean), SAM(South America), CAM(Central America), NAM(North America), WAS(South Asia), EAS(East Asia), CAS(Central Asia), AUS(Austral-Asia), ARB(Mediterranean-North Africa). The priority domain is the African continent. The data are requested to be generated on model grids with an approximate grid cell distance of 50/25/12 km (acronyms -44/-22/-11), preferably on rotated regular latitude-longitude grids. A subset of the requested data is provided on 0.5/0.25/0.125° regular latitude/longitude grids in project CORDEX_DDS-CMIP5_lat-lon-grid. RCM evaluation with the ERA-Interim re-analyses data (1989-2008) is mandatory. Besides, downscaling of historical experiments (1950-2005) and of climate change scenarios RCP 4.5 and 8.5 is requested. Many groups also used RCP 2.6 climate projections. For more details see http://is-enes-data.github.io/cordex_archive_specifications.pdf . A list of the variables requested by CORDEX can be downloaded from this project (CORDEX_variables_requirement_table.pdf). Not all variables will be provided by all RCMs though. Note that 3 and 6 hourly data are also available, however, only at the modelling centres on request. Summary: The data include daily, monthly, and seasonal variables of CORDEX experiments scaled down onto a ca. 12.5 km grid over Europe (acronym: EUR-44) based on the ALARO-0 regional climate model. Each file contains a single variable and is formatted according to the CORDEX data protocol - meaning NetCDF-4 compressed, CF-1.4 compliant, with attributes and filenames according to the specified DRS. The experiments provided are evaluation, historical, rcp85, rcp45 and rcp26 using forcing data derived from the CMIP5 model CNRM-CM5. The data are provided on the model computational (native) grid.
DOI: 10.17188/1206699
title: Materials Data on UTeN by Materials Project

description: UNTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one UNTe sheet oriented in the (0, 0, 1) direction. U5+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Te2- atoms. All U–N bond lengths are 2.25 Å. All U–Te bond lengths are 3.22 Å. N3- is bonded to four equivalent U5+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. Te2- is bonded in a 4-coordinate geometry to four equivalent U5+ atoms.
DOI: 10.17188/1206700
title: Materials Data on Mg2SnO4 by Materials Project

description: Mg2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (2.02 Å) and two longer (2.04 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OMg3Sn trigonal pyramids.
DOI: 10.17188/1206701
title: Materials Data on Ba2NbO by Materials Project

description: Ba2NbO is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent O atoms. All Ba–Nb bond lengths are 3.41 Å. All Ba–O bond lengths are 3.41 Å. Nb is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. O is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1206702
title: Materials Data on Ba8P5Br by Materials Project

description: Ba8P5Br crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five P3- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.16–3.77 Å. The Ba–Br bond length is 3.77 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing BaP5Br octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of Ba–P bond distances ranging from 3.19–3.62 Å. The Ba–Br bond length is 3.40 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. Br1- is bonded in a 8-coordinate geometry to eight Ba2+ atoms.
DOI: 10.17188/1206703
title: Materials Data on NbBi3O7 by Materials Project

description: Bi3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with three equivalent BiO7 hexagonal pyramids and corners with six equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO5 trigonal bipyramids and edges with six equivalent BiO7 hexagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.41–2.57 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form distorted ONbBi3 tetrahedra that share corners with ten ONbBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent ONbBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form distorted ONbBi3 tetrahedra that share corners with ten ONbBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1206704
title: Materials Data on Li6NCl3 by Materials Project

description: Li6NCl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.11–2.25 Å. In the second Li1+ site, Li1+ is bonded to one N3- and three equivalent Cl1- atoms to form distorted corner-sharing LiNCl3 tetrahedra. The Li–N bond length is 2.07 Å. There are a spread of Li–Cl bond distances ranging from 2.19–2.66 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Cl bond distances ranging from 2.41–3.07 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.18–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.20–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. N3- is bonded to eight Li1+ atoms to form distorted edge-sharing NLi8 hexagonal bipyramids. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second Cl1- site, Cl1- is bonded to four Li1+ atoms to form corner-sharing ClLi4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Li1+ atoms.
DOI: 10.17188/1206705
title: Materials Data on RbSO3 by Materials Project

description: RbSO3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.97 Å) and two longer (3.08 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to eight O atoms to form corner-sharing RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.97–3.17 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom.
DOI: 10.17188/1206706
title: Materials Data on KY3F10 by Materials Project

description: KY3F10 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are one shorter (2.75 Å) and six longer (3.00 Å) K–F bond lengths. Y3+ is bonded to seven F1- atoms to form distorted corner-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.17–2.67 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a trigonal pyramidal geometry to one K1+ and three equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1206707
title: Materials Data on H(WO3)2 by Materials Project

description: (WO3)4H2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrogen molecules and one WO3 framework. In the WO3 framework, W+5.50+ is bonded to six equivalent O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.93 Å. O2- is bonded in a linear geometry to two equivalent W+5.50+ atoms.