cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262260
title: Materials Data on Cu(HO)2 by Materials Project

description: Cu(OH)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Cu(OH)2 sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom.
DOI: 10.17188/1262261
title: Materials Data on FeCuO2 by Materials Project

description: CuFeO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OFe3Cu tetrahedra.
DOI: 10.5281/zenodo.3754975
title: IODP Expedition 362 Natural gamma radiation

description: Natural gamma radiation (NGR) data in the ~0.1 to 3.0 MeV range were measured using eight custom-designed sodium iodide (thallium) [NaI(Tl)] detectors arranged along the core measurement axis at 20 cm intervals. The NGR system uses layers of passive shielding (lead) and active shielding (plastic scintillators and coincidence electronics) to reduce the cosmic-ray signal for low-count analysis of sediment core sections and to obtain the maximum signal-to-noise ratio. Data are reported on a total counts per second basis and the raw spectral files are available as compressed files for later analysis.
DOI: 10.17188/1262277
title: Materials Data on Na2Hg3S4 by Materials Project

description: Na2Hg3S4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with six equivalent NaS5 trigonal bipyramids, corners with five equivalent HgS4 trigonal pyramids, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent HgS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.92–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share corners with five equivalent NaS5 trigonal bipyramids, corners with six equivalent HgS4 trigonal pyramids, and edges with two equivalent NaS5 trigonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.46–3.28 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.42 Å) Hg–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two Hg2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Hg2+ atoms.
DOI: 10.5281/zenodo.3754974
title: IODP Expedition 362 Natural gamma radiation

description: Natural gamma radiation (NGR) data in the ~0.1 to 3.0 MeV range were measured using eight custom-designed sodium iodide (thallium) [NaI(Tl)] detectors arranged along the core measurement axis at 20 cm intervals. The NGR system uses layers of passive shielding (lead) and active shielding (plastic scintillators and coincidence electronics) to reduce the cosmic-ray signal for low-count analysis of sediment core sections and to obtain the maximum signal-to-noise ratio. Data are reported on a total counts per second basis and the raw spectral files are available as compressed files for later analysis.
DOI: 10.5281/zenodo.3754978
title: IODP Expedition 362 Bulk and grain density (MAD)

description: Moisture and density (MAD) data were acquired on ~10 mL sediment or rock samples by measuring three out of four material parameters: wet (saturated) mass, wet volume, dry mass, and/or dry volume after 24 h drying in a convection oven at 105 degrees C. From the moisture and volume measurements, the following phase relationships are calculated: wet and dry water content, wet bulk density, dry bulk density, grain density, porosity, and void ratio. The combination of measurements is defined by the submethod chosen: A, B, C, or D. Wet (A, B, or C) and dry (A, B, C, or D) mass is determined using motion-compensated balances. Wet volume is determined either by helium pycnometry (A) or by the sample's geometric dimensions using calipers (A or D). Dry volume (C or D) is measured by helium pycnometry. Submethods A and B are not recommended by IODP. Submethod C is suitable for saturated materials such as fine-grained sediments. Submethod D is suitable for unsaturated porous material such as certain limestones and basalts.
DOI: 10.17188/1262281
title: Materials Data on CsReO4 by Materials Project

description: CsReO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are four shorter (3.18 Å) and eight longer (3.57 Å) Cs–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.76 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re7+ atom.
DOI: 10.17188/1262282
title: Materials Data on LiVCuO4 by Materials Project

description: LiCuVO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are four shorter (2.10 Å) and two longer (2.26 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.70 Å) and two longer (1.83 Å) V–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are four shorter (1.98 Å) and two longer (2.49 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one Cu2+ atom.
DOI: 10.5281/zenodo.3754977
title: IODP Expedition 362 Bulk and grain density (MAD)

description: Moisture and density (MAD) data were acquired on ~10 mL sediment or rock samples by measuring three out of four material parameters: wet (saturated) mass, wet volume, dry mass, and/or dry volume after 24 h drying in a convection oven at 105 degrees C. From the moisture and volume measurements, the following phase relationships are calculated: wet and dry water content, wet bulk density, dry bulk density, grain density, porosity, and void ratio. The combination of measurements is defined by the submethod chosen: A, B, C, or D. Wet (A, B, or C) and dry (A, B, C, or D) mass is determined using motion-compensated balances. Wet volume is determined either by helium pycnometry (A) or by the sample's geometric dimensions using calipers (A or D). Dry volume (C or D) is measured by helium pycnometry. Submethods A and B are not recommended by IODP. Submethod C is suitable for saturated materials such as fine-grained sediments. Submethod D is suitable for unsaturated porous material such as certain limestones and basalts.
DOI: 10.17188/1262283
title: Materials Data on Ta3Te14Pd3 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: 10.17188/1262284
title: Materials Data on Ta4Co2PdSe12 by Materials Project

description: Co2Ta4PdSe12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2Ta4PdSe12 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ta–Se bond distances ranging from 2.53–2.64 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.55–2.72 Å. Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are three shorter (2.39 Å) and two longer (2.42 Å) Co–Se bond lengths. Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Co2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta+4.50+ and two equivalent Co2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta+4.50+ and two equivalent Co2+ atoms.
DOI: 10.17188/1262285
title: Materials Data on Nb3SiTe6 by Materials Project

description: Nb3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–2.96 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Te bond lengths. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom.
DOI: 10.17188/1262294
title: Materials Data on K2PdSe10 by Materials Project

description: K2PdSe10 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.39–4.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.49 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.48 Å. There are ten inequivalent Se+0.60- sites. In the first Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the second Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Se–Se bond lengths. In the third Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. In the seventh Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the eighth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the tenth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å.
DOI: 10.17188/1262295
title: Materials Data on TiH2SO6 by Materials Project

description: TiH2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.76–2.10 Å. 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 0.99 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one S6+ atom.
DOI: 10.17188/1262296
title: Materials Data on Cs2SnS14 by Materials Project

description: Cs2SnS14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.71–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to thirteen S+0.29- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.21 Å. Sn2+ is bonded in an octahedral geometry to six S+0.29- atoms. There are a spread of Sn–S bond distances ranging from 2.64–2.66 Å. There are fourteen inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the third S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.06 Å. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.04 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.06 Å. In the seventh S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the eighth S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to one Cs1+ and two S+0.29- atoms. The S–S bond length is 2.07 Å. In the ninth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. In the tenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.08 Å. In the eleventh S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to two Cs1+, one Sn2+, and one S+0.29- atom. The S–S bond length is 2.05 Å. In the twelfth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.29- atoms. The S–S bond length is 2.08 Å. In the thirteenth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two Cs1+ and two S+0.29- atoms. In the fourteenth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to one Cs1+ and two S+0.29- atoms.
DOI: 10.17188/1262297
title: Materials Data on Np(SiPt)2 by Materials Project

description: Np(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.22 Å) and four longer (3.28 Å) Np–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent Np4+ and five Si atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. In the second Pt2- site, Pt2- is bonded to four equivalent Np4+ and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PtNp4Si4 tetrahedra. All Pt–Si bond lengths are 2.50 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.
DOI: 10.5281/zenodo.3755052
title: IODP Expedition 362 P-wave velocity logger (whole round)

description: P-wave velocity data were measured on whole-round sections on the Whole-Round Multisensor Logger (WRMSL) using pairs of piezoelectric transducers mounted on a caliper system. Measurements may be affected by degassing of pore fluid and microfracturing during core recovery. Report includes P-wave velocity in x-y plane and distance and traveltime between transducers.
DOI: 10.17188/1262298
title: Materials Data on Pu(SiIr)2 by Materials Project

description: Pu(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.24 Å) Pu–Ir bond lengths. There are four shorter (3.14 Å) and four longer (3.18 Å) Pu–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Pu and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded to four equivalent Pu and four equivalent Si atoms to form distorted IrPu4Si4 tetrahedra that share corners with twelve equivalent SiPu4Ir4 tetrahedra, edges with two equivalent SiPu4Ir4 tetrahedra, edges with four equivalent IrPu4Si4 tetrahedra, and faces with four equivalent IrPu4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Pu and five Ir atoms. In the second Si site, Si is bonded to four equivalent Pu and four equivalent Ir atoms to form distorted SiPu4Ir4 tetrahedra that share corners with twelve equivalent IrPu4Si4 tetrahedra, edges with two equivalent IrPu4Si4 tetrahedra, edges with four equivalent SiPu4Ir4 tetrahedra, and faces with four equivalent SiPu4Ir4 tetrahedra.
DOI: 10.5281/zenodo.3755051
title: IODP Expedition 362 P-wave velocity logger (whole round)

description: P-wave velocity data were measured on whole-round sections on the Whole-Round Multisensor Logger (WRMSL) using pairs of piezoelectric transducers mounted on a caliper system. Measurements may be affected by degassing of pore fluid and microfracturing during core recovery. Report includes P-wave velocity in x-y plane and distance and traveltime between transducers.