cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730612
title: Materials Data on UH18C7(N2O3)4 by Materials Project

description: UC5N2H4O11(CN3H6)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules, two water molecules, and two UC5N2H4O11 clusters. In each UC5N2H4O11 cluster, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.43 Å. There are five inequivalent C+3.71+ sites. In the first C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.71+ site, C+3.71+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C+3.71+ site, C+3.71+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C+3.71+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.71+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.71+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.71+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one C+3.71+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+3.71+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.71+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+3.71+ atom.
DOI: 10.6073/pasta/f0820e79cc2807019dc45285d77e9d37
title: Jornada Basin LTER: Wireless meteorological station at NPP T-TAYL site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP T-TAYL 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 T-TAYL site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1730613
title: Materials Data on SrNb2NiClO7 by Materials Project

description: SrNb2NiO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing SrO12 cuboctahedra. There are eight shorter (2.73 Å) and four longer (2.79 Å) Sr–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.29 Å. Ni3+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Ni–O bond lengths are 1.89 Å. All Ni–Cl bond lengths are 2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Ni3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms.
DOI: 10.17188/1730614
title: Materials Data on VPbO3 by Materials Project

description: PbVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.97 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Pb–O bond lengths are 2.78 Å. O2- is bonded in a linear geometry to two equivalent V4+ and four equivalent Pb2+ atoms.
DOI: 10.17188/1730615
title: Materials Data on Li3CoPO5 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: 10.17188/1730617
title: Materials Data on Sb8Cl2O15 by Materials Project

description: Sb8O13Cl2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Sb8O13Cl2 framework. In the Sb8O13Cl2 framework, there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form corner-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.05 Å. In the second Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.95–2.55 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.33 Å. In the fourth Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sb4+ and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.43 Å) O–Cl bond lengths. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.38 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sb4+ and six O2- atoms.
DOI: 10.17188/1730618
title: Materials Data on K2FeH12(SO7)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: 10.17188/1730619
title: Materials Data on Ca2AlCuO5 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: 10.17188/1730621
title: Materials Data on Cs(Nb3S4)2 by Materials Project

description: Cs(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.33 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Nb–S bond distances ranging from 2.47–2.70 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1730622
title: Materials Data on Rb3Pr(Cl3O)2 by Materials Project

description: Rb3Pr(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.34 Å) and three longer (3.73 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.05 Å. There are a spread of Rb–Cl bond distances ranging from 3.17–3.75 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.27 Å. Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.47 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–2.93 Å. O is bonded in a 2-coordinate geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 2.45 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Pr atom. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Pr atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Pr atoms to form a mixture of edge and corner-sharing ClRb2Pr2 tetrahedra.
DOI: 10.17188/1730623
title: Materials Data on Rb2YTlI6 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: 10.17188/1730624
title: Materials Data on Pr12(MnC3)5 by Materials Project

description: Pr12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.07- atoms. There are a spread of Pr–C bond distances ranging from 2.55–2.87 Å. In the third Pr3+ site, Pr3+ is bonded to eight C+3.07- atoms to form a mixture of distorted edge and corner-sharing PrC8 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.69–2.90 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three C+3.07- atoms. There is one shorter (1.80 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Pr3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Pr3+ and two equivalent Mn2+ atoms to form distorted CPr4Mn2 octahedra that share corners with four equivalent CPr4Mn2 octahedra and edges with four equivalent CPr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–39°. In the third C+3.07- site, C+3.07- is bonded in a 7-coordinate geometry to six Pr3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Pr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CPr5Mn octahedra. The corner-sharing octahedra tilt angles range from 11–37°.
DOI: 10.17188/1730625
title: Materials Data on ErNiO3 by Materials Project

description: ErNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ni–O bond distances ranging from 1.98–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ni–O bond distances ranging from 1.91–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two Ni3+ atoms to form distorted corner-sharing OEr2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two Ni3+ atoms.
DOI: 10.17188/1730626
title: Materials Data on Li6Ca3MnC6(O9F)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: 10.17188/1730627
title: Materials Data on HoTmHg2 by Materials Project

description: TmHoHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Tm–Hg bond lengths are 3.20 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.
DOI: 10.17188/1730628
title: Materials Data on Ce2(CuNi)5 by Materials Project

description: Ce2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Ce–Ni bond lengths are 3.19 Å. There are a spread of Ce–Cu bond distances ranging from 2.88–3.19 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.18 Å) and four longer (3.19 Å) Ce–Ni bond lengths. There are two shorter (2.87 Å) and four longer (2.90 Å) Ce–Cu bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms to form NiCe4Cu4Ni4 cuboctahedra that share corners with four equivalent CuCe4Cu4Ni4 cuboctahedra, corners with twelve NiCe4Cu5Ni3 cuboctahedra, edges with ten NiCe4Cu5Ni3 cuboctahedra, and faces with ten NiCe4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. All Ni–Cu bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four Ce, three Ni, and five Cu atoms to form NiCe4Cu5Ni3 cuboctahedra that share corners with two equivalent CuCe4Cu4Ni4 cuboctahedra, corners with fourteen NiCe4Cu4Ni4 cuboctahedra, edges with two equivalent CuCe4Cu4Ni4 cuboctahedra, edges with eight NiCe4Cu4Ni4 cuboctahedra, faces with two equivalent CuCe4Cu4Ni4 cuboctahedra, and faces with eight NiCe4Cu4Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.53 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.44–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and six Ni atoms. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.45 Å. In the third Cu site, Cu is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Cu atoms to form CuCe4Cu4Ni4 cuboctahedra that share corners with four equivalent CuCe4Cu4Ni4 cuboctahedra, corners with twelve NiCe4Cu5Ni3 cuboctahedra, edges with two equivalent CuCe4Cu4Ni4 cuboctahedra, edges with eight equivalent NiCe4Cu5Ni3 cuboctahedra, faces with two equivalent CuCe4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiCe4Cu5Ni3 cuboctahedra.
DOI: 10.17188/1730629
title: Materials Data on RbErBeF6 by Materials Project

description: RbBeErF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.29 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.25–2.41 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Er3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Be2+, and one Er3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Er3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Be2+, and one Er3+ atom.
DOI: 10.17188/1730630
title: Materials Data on V3(FeO4)2 by Materials Project

description: V3(FeO4)2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is three shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V+3.33+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two equivalent OV2Fe2 tetrahedra, a cornercorner with one OV3Fe trigonal pyramid, edges with two equivalent OV2Fe2 tetrahedra, and an edgeedge with one OV3Fe trigonal pyramid. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V+3.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.33+ atoms. In the fourth O2- site, O2- is bonded to three equivalent V+3.33+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OV3Fe trigonal pyramids.
DOI: 10.17188/1730631
title: Materials Data on Sn3B by Materials Project

description: B(Sn)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two boron molecules and one Sn framework. In the Sn framework, there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.16 Å) and four longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Sn atoms.