cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729984
title: Materials Data on RuW by Materials Project

description: RuW crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W is bonded to six equivalent W and six equivalent Ru atoms to form WRu6W6 cuboctahedra that share corners with eighteen equivalent WRu6W6 cuboctahedra, edges with six equivalent WRu6W6 cuboctahedra, edges with twelve equivalent RuRu6W6 cuboctahedra, faces with eight equivalent WRu6W6 cuboctahedra, and faces with twelve equivalent RuRu6W6 cuboctahedra. All W–W bond lengths are 2.79 Å. All W–Ru bond lengths are 2.76 Å. Ru is bonded to six equivalent W and six equivalent Ru atoms to form RuRu6W6 cuboctahedra that share corners with eighteen equivalent RuRu6W6 cuboctahedra, edges with six equivalent RuRu6W6 cuboctahedra, edges with twelve equivalent WRu6W6 cuboctahedra, faces with eight equivalent RuRu6W6 cuboctahedra, and faces with twelve equivalent WRu6W6 cuboctahedra. All Ru–Ru bond lengths are 2.79 Å.
DOI: 10.17188/1729985
title: Materials Data on SrFe3P3O13 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: 10.17188/1729986
title: Materials Data on DyNiGe by Materials Project

description: DyNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Dy–Ni bond distances ranging from 2.91–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.08 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.46–2.69 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ni atoms.
DOI: 10.17188/1729987
title: Materials Data on Ca6Mn3Al2O15 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: 10.17188/1729988
title: Materials Data on VNCl3 by Materials Project

description: VNCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V5+ is bonded to six equivalent Cl1- atoms to form face-sharing VCl6 octahedra. All V–Cl bond lengths are 2.38 Å. N2- is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All N–Cl bond lengths are 3.66 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent V5+ and two equivalent N2- atoms.
DOI: 10.17188/1729989
title: Materials Data on Li2Co(CO3)2 by Materials Project

description: Li2Co(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–82°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi2CoC trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one C4+ atom.
DOI: 10.17188/1729990
title: Materials Data on Na4Al11Si13Ag7O48 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: 10.17188/1729991
title: Materials Data on Mn2CoTc by Materials Project

description: TcMn2Co crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcMn2Co ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Mn atoms. Both Tc–Mn bond lengths are 2.44 Å. Mn is bonded in a linear geometry to one Tc and one Co atom. The Mn–Co bond length is 2.29 Å. Co is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1729992
title: Materials Data on NaLiV(OF)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: 10.17188/1729993
title: Materials Data on Ba5Zn2B4(O6F)2 by Materials Project

description: Ba5Zn2B4(O6F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–F bond length is 2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.21 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. Both Ba–F bond lengths are 2.66 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1729994
title: Materials Data on VOF3 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: 10.6073/pasta/3c709e580b60d1732fd583de3ece45e2
title: Jornada Basin LTER: Wireless meteorological station at NPP C-CALI site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP C-CALI met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured every 30 minutes at an automated meteorological station installed at Jornada LTER NPP C-CALI site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1729995
title: Materials Data on Ce(CdAs)3 by Materials Project

description: Ce(CdAs)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ce3+ is bonded to six As3- atoms to form CeAs6 octahedra that share corners with six CdAs4 tetrahedra, edges with six equivalent CeAs6 octahedra, and edges with six CdAs4 tetrahedra. All Ce–As bond lengths are 3.08 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent CeAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent CeAs6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cd–As bond distances ranging from 2.73–2.82 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent CeAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent CeAs6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.72 Å) and three longer (2.81 Å) Cd–As bond lengths. In the third Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.59–2.62 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.58–2.62 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ce3+ and three equivalent Cd2+ atoms to form AsCe3Cd3 octahedra that share corners with three equivalent AsCe3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsCe3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to three equivalent Ce3+ and three equivalent Cd2+ atoms to form AsCe3Cd3 octahedra that share corners with three equivalent AsCe3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsCe3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsCe3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–71°. In the fourth As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsCe3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–71°.
DOI: 10.17188/1729996
title: Materials Data on V2O5 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: 10.17188/1729997
title: Materials Data on K3SI by Materials Project

description: K3SI crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. Both K–S bond lengths are 2.99 Å. Both K–I bond lengths are 4.05 Å. In the second K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) K–S bond lengths. Both K–I bond lengths are 4.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent K1+ atoms to form distorted face-sharing SK6 octahedra. In the second S2- site, S2- is bonded to six equivalent K1+ atoms to form distorted face-sharing SK6 octahedra. I1- is bonded in a hexagonal planar geometry to six K1+ atoms.
DOI: 10.17188/1729998
title: Materials Data on Sr2N by Materials Project

description: Sr2N is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ammonia molecules and two Sr clusters. In each Sr cluster, Sr is bonded in a single-bond geometry to one Sr atom. The Sr–Sr bond length is 4.45 Å.
DOI: 10.17188/1729999
title: Materials Data on GdYCu4 by Materials Project

description: GdYCu4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Gd–Cu bond distances ranging from 2.99–3.17 Å. Y is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.99–3.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Gd, three equivalent Y, and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.78 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Gd, three equivalent Y, and four Cu atoms. The Cu–Cu bond length is 2.78 Å.
DOI: 10.17188/1730000
title: Materials Data on AlI3N5 by Materials Project

description: AlN5I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al3+ is bonded to five N atoms to form AlN5 trigonal bipyramids that share corners with five equivalent IN5 square pyramids. There are a spread of Al–N bond distances ranging from 1.90–1.96 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Al3+ and three I1- atoms. There are one shorter (2.29 Å) and two longer (2.37 Å) N–I bond lengths. In the second N site, N is bonded in a distorted linear geometry to one Al3+ and five I1- atoms. There are one shorter (1.96 Å) and four longer (2.86 Å) N–I bond lengths. In the third N site, N is bonded in a 2-coordinate geometry to one Al3+ and five I1- atoms. There are a spread of N–I bond distances ranging from 2.10–2.88 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to five N atoms to form distorted IN5 square pyramids that share corners with five equivalent AlN5 trigonal bipyramids. In the second I1- site, I1- is bonded in a 2-coordinate geometry to eight N atoms.
DOI: 10.17188/1730003
title: Materials Data on K2Si5BO12 by Materials Project

description: K2BSi5O12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one B, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1730004
title: Materials Data on BaLaCl5 by Materials Project

description: BaLaCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven Cl1- atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent LaCl6 octahedra, edges with two equivalent LaCl6 octahedra, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ba–Cl bond distances ranging from 3.04–3.38 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with two equivalent LaCl6 octahedra, corners with four equivalent BaCl7 pentagonal bipyramids, and edges with two equivalent BaCl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of La–Cl bond distances ranging from 2.73–2.84 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1730005
title: Materials Data on Mg2GeSe4 by Materials Project

description: Mg2GeSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with eight MgSe6 octahedra, corners with four equivalent GeSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mg–Se bond distances ranging from 2.72–2.80 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with four equivalent MgSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, edges with four MgSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mg–Se bond distances ranging from 2.73–2.78 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six MgSe6 octahedra and edges with three MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.37 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Mg2+ and one Ge4+ atom to form distorted corner-sharing SeMg3Ge trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ge4+ atom.
DOI: 10.17188/1730006
title: Materials Data on LiP4WO12 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: 10.17188/1730007
title: Materials Data on NaCo2As3O10 by Materials Project

description: NaCo2As3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.25 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of As–O bond distances ranging from 1.71–1.82 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CoO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Co2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two As5+ atoms.