cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728317
title: Materials Data on K2Sr(Ge4O9)2 by Materials Project

description: K2Sr(Ge4O9)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.90 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–3.12 Å. There are seven inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.89 Å) and three longer (1.92 Å) Ge–O bond length. In the sixth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two Ge4+ atoms.
DOI: 10.17188/1728319
title: Materials Data on Ca2S3(NO6)2 by Materials Project

description: Ca2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Ca2(SO4)3 framework. In the Ca2(SO4)3 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ca–O bond lengths are 2.34 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.39 Å) Ca–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ca2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S+3.33+ atom.
DOI: 10.17188/1728320
title: Materials Data on Cs2Cu3SnF12 by Materials Project

description: Cs2SnCu3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (3.17 Å) and three longer (3.45 Å) Cs–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent SnF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sn–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Cu2+, and one Sn4+ atom.
DOI: 10.17188/1728321
title: Materials Data on ZnO2 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: 10.17188/1728322
title: Materials Data on Na2BSO4F3 by Materials Project

description: Na2BSO4F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and three F1- atoms to form NaO3F3 octahedra that share corners with three equivalent BOF3 tetrahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one NaO3F3 octahedra. There are two shorter (2.37 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.34–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Na–F bond lengths. B3+ is bonded to one O2- and three F1- atoms to form BOF3 tetrahedra that share corners with three equivalent NaO3F3 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. The B–O bond length is 1.48 Å. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO3F3 octahedra and a cornercorner with one BOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one B3+ atom.
DOI: 10.17188/1728323
title: Materials Data on Li2MnBO4 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/d409d4ecc4c58b4d3d9c0c1da44efc9d
title: Jornada Basin LTER: Wireless meteorological station at NPP C-SAND site: Daily summary data: 2013 - ongoing

description: Daily summary data at NPP C-SAND met station. Average/maximum/minimum air temperature; average/maximum relative humidity and wind speed and average wind direction; solar radiation; albedo. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP C-SAND site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1728325
title: Materials Data on Ca3(CN2)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: 10.17188/1728327
title: Materials Data on Cr4OF11 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: 10.17188/1728328
title: Materials Data on Eu3(GeAs2)2 by Materials Project

description: Eu3(GeAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Eu–As bond distances ranging from 3.07–3.18 Å. In the second Eu2+ site, Eu2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Eu–As bond distances ranging from 3.08–3.21 Å. In the third Eu2+ site, Eu2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Eu–As bond distances ranging from 3.05–3.17 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.45–2.54 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.49–2.53 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Eu2+ and two equivalent Ge3+ atoms to form a mixture of edge and corner-sharing AsEu4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the second As3- site, As3- is bonded to five Eu2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsEu5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–86°. In the third As3- site, As3- is bonded to four Eu2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing AsEu4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the fourth As3- site, As3- is bonded to five Eu2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsEu5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–91°.
DOI: 10.17188/1728329
title: Materials Data on Nd3Ge13Rh4 by Materials Project

description: Nd3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Nd–Rh bond lengths are 3.22 Å. There are eight shorter (3.18 Å) and four longer (3.24 Å) Nd–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Rh, and two Ge atoms. There are one shorter (2.73 Å) and one longer (3.12 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1728330
title: Materials Data on RuN7ClO6 by Materials Project

description: RuNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, two azanylidyne(chloro)ruthenium molecules, and four nitric acid molecules.
DOI: 10.17188/1728331
title: Materials Data on AlCr(WO4)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: 10.17188/1728332
title: Materials Data on PrPb2 by Materials Project

description: PrPb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PrPb2 sheets oriented in the (0, 0, 1) direction. Pr is bonded to four equivalent Pr and eight equivalent Pb atoms to form a mixture of face and corner-sharing PrPr4Pb8 cuboctahedra. All Pr–Pr bond lengths are 3.37 Å. All Pr–Pb bond lengths are 3.59 Å. Pb is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.37 Å.
DOI: 10.17188/1728333
title: Materials Data on Li3V8ZnO16 by Materials Project

description: Li3V8ZnO16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. There are two inequivalent V+3.38+ sites. In the first V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.05 Å. In the second V+3.38+ site, V+3.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.06 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded to three V+3.38+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V+3.38+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids.
DOI: 10.17188/1728334
title: Materials Data on KSm(WO4)2 by Materials Project

description: KSm(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.58 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Sm3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Sm3+, and one W6+ atom.
DOI: 10.17188/1728335
title: Materials Data on CaHfS3 by Materials Project

description: CaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.37 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.54 Å) and two longer (2.55 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing SCa2Hf2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1728336
title: Materials Data on Na3MoO4 by Materials Project

description: Na3MoO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one Mo5+ atom to form corner-sharing ONa3Mo tetrahedra.
DOI: 10.6073/pasta/543bbb9c863daf6a25a2d0856580a935
title: Jornada Basin LTER: Wireless meteorological station at NPP G-BASN site: Daily average soil volumetric water content data: 2013 - ongoing

description: Daily average of 30-minute Volumetric Water Content at NPP G-BASN 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 and calculated at an automated meteorological station installed at Jornada LTER NPP G-BASN site. The daily average at 3 soil depths is calculated from measurements made every 30 minutes at 10 cm, 20 cm, and 30 cm. This is an ONGOING dataset.
DOI: 10.17188/1728338
title: Materials Data on SnH4(Cl2O)2 by Materials Project

description: SnCl4(H2O)2 is beta Polonium-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four SnCl4(H2O)2 clusters. Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Sn–O bond lengths are 2.25 Å. There are two shorter (2.37 Å) and two longer (2.45 Å) Sn–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1728339
title: Materials Data on CsW3Br7 by Materials Project

description: CsW3Br7 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.76 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent WBr5 square pyramids and faces with six equivalent WBr5 square pyramids. There are six shorter (3.92 Å) and six longer (4.14 Å) Cs–Br bond lengths. W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four equivalent WBr5 square pyramids, and a faceface with one CsBr12 cuboctahedra. There are a spread of W–Br bond distances ranging from 2.63–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent W2+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms.