cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732763
title: Materials Data on TaTe4Rh by Materials Project

description: TaRhTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaRhTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RhTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.94 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RhTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.91 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.73 Å. In the second Rh3+ site, Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.73 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Rh3+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Rh3+ atom.
DOI: 10.17188/1732765
title: Materials Data on CaZnF2 by Materials Project

description: CaF2Zn crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of one CaF2 framework and eight zinc molecules. In the CaF2 framework, Ca is bonded in a 6-coordinate geometry to six equivalent F atoms. There are four shorter (2.33 Å) and two longer (2.36 Å) Ca–F bond lengths. F is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms.
DOI: 10.6073/pasta/9e5bb26991d38a3d4edd4bed46e70751
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 14 meteorological station: Daily summary data: 2013 - ongoing

description: This data package contains hourly air temperature, relative humidity, wind speed, wind direction, and precipitation summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-14 met station. Air temperature, relative humidity, wind speed, wind direction, and precipitation are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1732767
title: Materials Data on SrAsO5 by Materials Project

description: SrAsO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.07 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one As atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Sr atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one As atom.
DOI: 10.17188/1732769
title: Materials Data on GaFe3As by Materials Project

description: Fe3GaAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to five Fe, three equivalent Ga, and three equivalent As atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. All Fe–Ga bond lengths are 2.64 Å. All Fe–As bond lengths are 2.64 Å. In the second Fe site, Fe is bonded to six equivalent Fe, three equivalent Ga, and two equivalent As atoms to form a mixture of distorted corner and face-sharing FeGa3Fe6As2 trigonal bipyramids. All Fe–Ga bond lengths are 2.34 Å. Both Fe–As bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to nine Fe atoms. As is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1732770
title: Materials Data on Lu3C4 by Materials Project

description: Lu3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six C+2.25- atoms to form LuC6 octahedra that share corners with two equivalent LuC6 octahedra, corners with four equivalent LuC7 pentagonal bipyramids, and edges with four equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.54 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six C+2.25- atoms to form LuC6 octahedra that share a cornercorner with one LuC6 octahedra and edges with four equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.28–2.56 Å. In the third Lu3+ site, Lu3+ is bonded to seven C+2.25- atoms to form distorted LuC7 pentagonal bipyramids that share a cornercorner with one LuC6 octahedra, corners with two equivalent LuC7 pentagonal bipyramids, edges with three LuC6 octahedra, edges with two equivalent LuC7 pentagonal bipyramids, and faces with two equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Lu–C bond distances ranging from 2.42–2.68 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Lu–C bond distances ranging from 2.28–2.79 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with nine CLu6 octahedra and edges with eight CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–84°. In the second C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Lu bond lengths are 2.28 Å. In the third C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Lu bond distances ranging from 2.28–2.56 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Lu3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CLu5C octahedra. The corner-sharing octahedra tilt angles range from 3–84°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Lu3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Lu3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1732771
title: Materials Data on Gd4(CoB2)3 by Materials Project

description: Gd4(CoB2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Gd–B bond lengths are 2.66 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Gd–B bond lengths are 2.66 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted linear geometry to two equivalent Co2+ atoms. Both Co–Co bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one Co2+ and six equivalent B3- atoms. All Co–B bond lengths are 2.14 Å. B3- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Co2+, and three equivalent B3- atoms. There is two shorter (1.77 Å) and one longer (1.78 Å) B–B bond length.
DOI: 10.17188/1732772
title: Materials Data on LiMnO2 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: 10.17188/1732773
title: Materials Data on LiVSiO4 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: 10.17188/1732774
title: Materials Data on CeMg by Materials Project

description: CeMg crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded to five equivalent Ce atoms to form a mixture of edge and corner-sharing MgCe5 trigonal bipyramids. There are a spread of Mg–Ce bond distances ranging from 3.21–3.25 Å. Ce is bonded to five equivalent Mg atoms to form a mixture of edge and corner-sharing CeMg5 trigonal bipyramids.
DOI: 10.17188/1732775
title: Materials Data on CaLaSi4 by Materials Project

description: CaLaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent LaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent LaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.30 Å) Ca–Si bond lengths. La is bonded to twelve Si atoms to form LaSi12 cuboctahedra that share edges with four equivalent LaSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent LaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.30 Å) La–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent La, and three Si atoms. There are one shorter (2.32 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent La, and three Si atoms. The Si–Si bond length is 2.31 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent La, and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent La, and three Si atoms. All Si–Ca bond lengths are 3.30 Å. Both Si–La bond lengths are 3.11 Å. There are one shorter (2.32 Å) and two longer (2.43 Å) Si–Si bond lengths.
DOI: 10.6073/pasta/8511c066ee74805529551d0852b02580
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 7 meteorological station: Daily summary data: 2013 - ongoing

description: This data package contains hourly air temperature, relative humidity, wind speed, wind direction, and precipitation summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-7 met station. Air temperature, relative humidity, wind speed, wind direction, and precipitation are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1732776
title: Materials Data on K2U2WO10 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: 10.17188/1732777
title: Materials Data on Li4NbCo3O8 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: 10.17188/1732778
title: Materials Data on YbWO3 by Materials Project

description: YbWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Yb–O bond lengths are 2.85 Å. W3+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent W3+ atoms.
DOI: 10.17188/1732779
title: Materials Data on NaBeSi3O8 by Materials Project

description: NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 1.91–2.44 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.28 Å. Be is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.49–1.64 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.66–2.07 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a distorted square co-planar geometry to two Na and two equivalent Si atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na and two equivalent Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Be, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.
DOI: 10.17188/1732784
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ce–Se bond lengths are 2.92 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1732785
title: Materials Data on Sc2PtRh by Materials Project

description: Sc2RhPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pt atoms. All Sc–Rh bond lengths are 2.83 Å. All Sc–Pt bond lengths are 2.83 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1732786
title: Materials Data on MgAg2 by Materials Project

description: AgAgMg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–3.01 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Ag site, Ag is bonded in a 12-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1732788
title: Materials Data on SmErFe4 by Materials Project

description: ErSmFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Fe atoms. All Er–Sm bond lengths are 3.17 Å. All Er–Fe bond lengths are 3.03 Å. Sm is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Fe atoms. All Sm–Fe bond lengths are 3.03 Å. Fe is bonded to three equivalent Er, three equivalent Sm, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Er3Fe6 cuboctahedra. There are three shorter (2.58 Å) and three longer (2.59 Å) Fe–Fe bond lengths.
DOI: 10.17188/1732790
title: Materials Data on Cs2LiAuF6 by Materials Project

description: Cs2LiAuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent AuF6 octahedra. All Cs–F bond lengths are 3.13 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.24 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.18 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Au3+ atom.
DOI: 10.17188/1732791
title: Materials Data on Sr2CuSO2 by Materials Project

description: Sr2CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.25 Å. All Sr–O bond lengths are 2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1732792
title: Materials Data on ErBi3 by Materials Project

description: ErBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing ErBi12 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.55 Å) Er–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Er atoms.
DOI: 10.17188/1732794
title: Materials Data on Cs3BrO by Materials Project

description: Cs3OBr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Cs–O bond lengths are 2.84 Å. Both Cs–Br bond lengths are 4.03 Å. O2- is bonded to six equivalent Cs1+ atoms to form face-sharing OCs6 octahedra. Br1- is bonded in a distorted hexagonal planar geometry to six equivalent Cs1+ atoms.
DOI: 10.17188/1732795
title: Materials Data on VRu(NF)6 by Materials Project

description: RuN6VF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four hexaami-noruthenium molecules and four VF6 clusters. In each VF6 cluster, V5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1732796
title: Materials Data on VSbO4 by Materials Project

description: VSbO4 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of two antimony;dihydrate molecules, two vanadium molecules, and four water molecules.