cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5285/a27e4d59-1530-4901-9d87-67e171f24b56
title: Supporting data for ‘DFENS: Diffusion chronometry using Finite Elements and Nested Sampling’

description: This is supporting data for the manuscript entitled 'DFENS: Diffusion chronometry using Finite Elements and Nested Sampling' by E. J. F. Mutch, J. Maclennan, O. Shorttle, J. F. Rudge and D. Neave.
Preprint here: https://doi.org/10.1002/essoar.10503709.1
Data Set S1. ds01.csv
Electron probe microanalysis (EPMA) profile data of olivine crystals used in this study. Standard deviations are averaged values of standard deviations from counting statistics and repeat measurements of secondary standards.
Data Set S2. ds02.csv
Plagioclase compositional profiles used in this study, including SIMS, EPMA and step scan data. Standard deviations for EPMA analyses are averaged values of standard deviations from counting statistics and repeat measurements of secondary standards. Standard deviations for SIMS and step scan analyses are based on analytical precision of secondary standards.
Data Set S3. ds03.csv
Angles between the EPMA profile and the main olivine crystallographic axes measured by electron backscatter diffraction (EBSD). 'angle100X' is the angle between the [100] crystallographic axis and the x direction of the EBSD map, 'angle100Y' is the angle between [100] crystallographic axis and the y direction of the EBSD map, and 'angle100Z' is the angle between the [100] crystallographic axis and the z direction in the EBSD map etc. 'angle100P' is the angle between the EPMA profile and the [100] crystallographic axis, 'angle010P' is the angle between the EPMA profile and the [010] crystallographic axis, and 'angle100P' is the angle between the EPMA profile and the [001] crystallographic axis. All angles are in degrees.
Data Set S4. ds04.csv
Median timescales and 1 sigma errors from the olivine crystals of this study. The +1 sigma (days) is the quantile value calculated at 0.841 (i.e. 0.5 + (0.6826 / 2)). The -1 sigma (days) is therefore the quantile calculated at approximately 0.158 (which is 1 - 0.841). The 2 sigma is basically the same but it is 0.5 + (0.95/2). The value quoted as the +1 sigma (error) is the difference between the upper 1 sigma quantile and the median. Likewise the -1 sigma (error) is the difference between the median and the lower 1 sigma quantile.
Data Set S5. ds05.xlsx
Median timescales and 1 sigma errors from the plagioclase crystals of this study. Results from each of the parameterisations of the Mg-in-plagioclase diffusion data are included: Faak et al, (2013), Van Orman et al., (2014) and a combined expression.
Data Set S6. ds06.xlsx
Spreadsheet containing the regression parameters and covariance matrices used in this study and in Mutch et al. (2019). Additional versions of the olivine regressions where the ln fO2 is expressed in Pa have been made for completeness. We recommend using the versions where ln fO2 is expressed in its native form (bars).
DOI: 10.17188/1736671
title: Materials Data on CdHg3 by Materials Project

description: Hg3Cd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded in a distorted see-saw-like geometry to four equivalent Cd atoms. There are two shorter (3.33 Å) and two longer (3.37 Å) Hg–Cd bond lengths. Cd is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing CdHg12 cuboctahedra.
DOI: 10.17188/1736672
title: Materials Data on K3Cr2(AsO4)3 by Materials Project

description: K3Cr2(AsO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.59 Å) and four longer (2.74 Å) K–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Cr–O bond lengths are 2.07 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All As–O bond lengths are 1.73 Å. O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr3+, and one As5+ atom.
DOI: 10.17188/1736673
title: Materials Data on Ba2TaCoO6 by Materials Project

description: Ba2TaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CoO6 octahedra. All Ba–O bond lengths are 2.85 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Co3+ atom.
DOI: 10.17188/1736674
title: Materials Data on Dy2ZnRh by Materials Project

description: Dy2RhZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Zn atoms. All Dy–Rh bond lengths are 3.02 Å. All Dy–Zn bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1736676
title: Materials Data on GdThN2 by Materials Project

description: ThGdN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded to six equivalent N atoms to form ThN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–N bond lengths are 2.55 Å. Gd is bonded to six equivalent N atoms to form GdN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–N bond lengths are 2.55 Å. N is bonded to three equivalent Th and three equivalent Gd atoms to form a mixture of edge and corner-sharing NGd3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736677
title: Materials Data on Y4MgPd by Materials Project

description: MgY4Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Y bond distances ranging from 3.34–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Pd atoms. All Y–Y bond lengths are 3.59 Å. All Y–Pd bond lengths are 2.88 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Pd atoms. All Y–Y bond lengths are 3.69 Å. Both Y–Pd bond lengths are 2.88 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Pd atoms. All Y–Y bond lengths are 3.59 Å. Both Y–Pd bond lengths are 3.59 Å. Pd is bonded in a 6-coordinate geometry to nine Y atoms.
DOI: 10.17188/1736678
title: Materials Data on W(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: 10.17188/1736679
title: Materials Data on Sm5Mg41 by Materials Project

description: Mg41Sm5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Sm atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.51 Å. There are a spread of Mg–Sm bond distances ranging from 3.48–3.95 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form a mixture of corner and face-sharing MgSm2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.22 Å. Both Mg–Sm bond lengths are 3.69 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Sm atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.48 Å. There are one shorter (3.64 Å) and one longer (3.67 Å) Mg–Sm bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Sm atom. There are a spread of Mg–Mg bond distances ranging from 2.87–3.28 Å. The Mg–Sm bond length is 3.62 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Sm atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.22 Å. There are one shorter (3.46 Å) and one longer (3.72 Å) Mg–Sm bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Sm atoms to form a mixture of distorted corner and face-sharing MgSm2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are one shorter (3.39 Å) and one longer (3.46 Å) Mg–Sm bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Sm atoms. The Mg–Mg bond length is 3.05 Å. There are one shorter (3.69 Å) and one longer (3.77 Å) Mg–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Mg atoms.
DOI: 10.17188/1736680
title: Materials Data on CsCoH24(SO10)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: 10.17188/1736681
title: Materials Data on Zr2P2WO12 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: 10.17188/1736682
title: Materials Data on FeOF 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: 10.17188/1736683
title: Materials Data on Ba10Br4N5Cl by Materials Project

description: Ba10N5Br4Cl is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.84 Å. All Ba–Cl bond lengths are 3.42 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.47 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.47 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.49 Å. In the fifth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17632/7t29ccb55h.1
title: Data for: Early-Middle Jurassic magmatic rocks along the coastal region of southeastern China: Petrogenesis and implications for Paleo-Pacific plate subduction

description: Zircon U–Pb ages, major and trace element data, and Sr–Nd–Hf isotopic data for the Fanyindong (FYD) and Jincheng (JC) granitoid intrusions within the coastal region of southeastern China
DOI: 10.17188/1736684
title: Materials Data on ZnCu(WO4)2 by Materials Project

description: CuZn(WO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of W–O bond distances ranging from 1.82–2.12 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Zn–O bond distances ranging from 2.02–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cu2+, and one Zn2+ atom.
DOI: 10.17188/1736685
title: Materials Data on Cs2LiTbCl6 by Materials Project

description: Cs2LiTbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent TbCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.66 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.66 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Tb3+ atom.
DOI: 10.17188/1736687
title: Materials Data on RbCaBr3 by Materials Project

description: RbCaBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.46–3.92 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ca–Br bond distances ranging from 2.91–2.93 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Ca2+ atoms to form distorted corner-sharing BrRb2Ca2 tetrahedra.
DOI: 10.17188/1736689
title: Materials Data on MgN8 by Materials Project

description: MgN8 crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of two MgN8 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six N+0.25- atoms. There are four shorter (2.09 Å) and two longer (2.36 Å) Mg–N bond lengths. There are three inequivalent N+0.25- sites. In the first N+0.25- site, N+0.25- is bonded in a single-bond geometry to one Mg2+ atom. In the second N+0.25- site, N+0.25- is bonded in a linear geometry to two equivalent N+0.25- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.25- site, N+0.25- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N+0.25- atom.
DOI: 10.17188/1736690
title: Materials Data on Al2Si2PbO8 by Materials Project

description: PbAl2Si2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1759799
title: Materials Data on B5Ir3W2 by Materials Project

description: W2Ir3B5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. W2+ is bonded in a 7-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.22–2.31 Å. There are two inequivalent Ir+3.67+ sites. In the first Ir+3.67+ site, Ir+3.67+ is bonded in an L-shaped geometry to two equivalent B3- atoms. Both Ir–B bond lengths are 2.18 Å. In the second Ir+3.67+ site, Ir+3.67+ is bonded in a 4-coordinate geometry to four B3- atoms. There are one shorter (2.20 Å) and three longer (2.21 Å) Ir–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.67+, and three equivalent B3- atoms. There is two shorter (1.77 Å) and one longer (1.89 Å) B–B bond length. In the second B3- site, B3- is bonded in a 7-coordinate geometry to three equivalent W2+, one Ir+3.67+, and three equivalent B3- atoms. In the third B3- site, B3- is bonded in a 6-coordinate geometry to six Ir+3.67+ atoms.