cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728297
title: Materials Data on Cr8CoCu3Se16 by Materials Project

description: Cr8CoCu3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CoSe4 tetrahedra, corners with five CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe4 tetrahedra, corners with four CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–Se bond lengths are 2.37 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.40 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Cu trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.
DOI: 10.17188/1728298
title: Materials Data on Na4Ho2(IrO4)3 by Materials Project

description: Na4Ho2(IrO4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with four equivalent IrO6 octahedra, edges with two equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.28–2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent IrO6 octahedra, edges with three equivalent IrO6 octahedra, edges with six equivalent NaO7 pentagonal bipyramids, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.45 Å. Ho3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are six shorter (2.32 Å) and three longer (2.75 Å) Ho–O bond lengths. Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are four shorter (2.00 Å) and two longer (2.03 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ho3+, and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ir+4.67+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa4Ir2 octahedra, corners with four equivalent ONa2Ho2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Ho2Ir trigonal bipyramids, and faces with two equivalent ONa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ho3+, and one Ir+4.67+ atom to form distorted ONa2Ho2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven equivalent ONa2Ho2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five equivalent ONa2Ho2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.17188/1728299
title: Materials Data on Zr4CoP by Materials Project

description: Zr4CoP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent P atoms. Both Zr–Co bond lengths are 2.74 Å. Both Zr–P bond lengths are 2.78 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Zr atoms. P is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1728300
title: Materials Data on PPb by Materials Project

description: PbP crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PbP sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Pb–P bond distances ranging from 2.97–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Pb–P bond distances ranging from 2.96–3.23 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to five Pb2+ and one P2- atom. The P–P bond length is 2.19 Å. In the second P2- site, P2- is bonded in a 6-coordinate geometry to five Pb2+ and one P2- atom.
DOI: 10.17188/1728301
title: Materials Data on LaMg2Ti3S8 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: 10.17188/1728303
title: Materials Data on AmNi2 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: 10.17188/1728305
title: Materials Data on NaMgBP2O11 by Materials Project

description: NaMgBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Mg–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one P atom.
DOI: 10.17188/1728306
title: Materials Data on Zn3As2 by Materials Project

description: Zn3As2 is Hausmannite-like structured and crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.76 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.78 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.48–2.90 Å. In the fourth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.80 Å. In the fifth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.82 Å. In the sixth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.94 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.
DOI: 10.17188/1728307
title: Materials Data on Cd(IN)4 by Materials Project

description: CdI4(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight ammonia molecules and two CdI4 ribbons oriented in the (1, 0, 1) direction. In each CdI4 ribbon, Cd2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cd–I bond lengths are 2.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cd2+ and one I1- atom. The I–I bond length is 3.36 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.80 Å.
DOI: 10.17188/1728308
title: Materials Data on Dy3In5 by Materials Project

description: Dy3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Dy–In bond distances ranging from 3.20–3.50 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Dy–In bond distances ranging from 3.09–3.50 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Dy and four In atoms. There are a spread of In–In bond distances ranging from 3.06–3.32 Å. In the second In site, In is bonded in a 5-coordinate geometry to five Dy and six In atoms. Both In–In bond lengths are 3.20 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Dy and four In atoms. The In–In bond length is 3.20 Å.
DOI: 10.17188/1728309
title: Materials Data on Na2Zr4As3(PO8)3 by Materials Project

description: Na2Zr4As3(PO8)3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.53 Å) and three longer (2.66 Å) Na–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent AsO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent AsO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. All As–O bond lengths are 1.70 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.6073/pasta/f363bbfb9c665ce4751c88f8dd6219e9
title: Jornada Basin LTER: Wireless meteorological station at NPP C-SAND site: 1-hour summary data: 2013 - ongoing

description: Hourly summary data at NPP C-SAND met station. Average/maximum/minimum air temperature; average relative humidity and wind direction; average/maximum wind speed; 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: 10.17188/1728310
title: Materials Data on DyInCu4 by Materials Project

description: DyCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Dy–Cu bond lengths are 3.00 Å. All Dy–In bond lengths are 3.13 Å. Cu is bonded to three equivalent Dy, six equivalent Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuDy3In3Cu6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.57 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.00 Å. In is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Cu atoms.
DOI: 10.17188/1728311
title: Materials Data on Tm2PbS4 by Materials Project

description: Tm2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Tm–S bond distances ranging from 2.69–2.75 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Tm–S bond distances ranging from 2.66–2.73 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.08–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Tm3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1728312
title: Materials Data on ScTlP2S7 by Materials Project

description: ScTlP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.58–2.64 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.46–3.82 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one ScS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Sc3+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sc3+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sc3+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1728313
title: Materials Data on LiMnPO4 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: 10.17188/1728314
title: Materials Data on Ba2C4O9 by Materials Project

description: (BaC2O4)4O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one BaC2O4 framework. In the BaC2O4 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.30 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+3.50+ atom.
DOI: 10.17188/1728315
title: Materials Data on Li2AcAl by Materials Project

description: Li2AcAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Al atoms. All Li–Ac bond lengths are 3.12 Å. All Li–Al bond lengths are 3.12 Å. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Al atoms. All Ac–Al bond lengths are 3.60 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ac atoms.
DOI: 10.17188/1728316
title: Materials Data on Ca3Fe2(WO6)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