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DOE OSTI2020

Materials Data on Tc(CO)5 by Materials Project

Tc(CO)5 is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Tc(CO)5 clusters. Tc3- is bonded in a square pyramidal geometry to five C+2.60+ atoms. There are a spread of Tc–C bond distances ranging from 1.94–2.01 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Tc3- and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.66 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcB by Materials Project

TcB is alpha carbon monoxide-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of two TcB clusters. Tc3- is bonded in a single-bond geometry to one B3+ atom. The Tc–B bond length is 1.77 Å. B3+ is bonded in a single-bond geometry to one Tc3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi20(PtBr12)3 by Materials Project

Bi20(PtBr12)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Bi20(PtBr12)3 clusters. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.81–3.24 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.08 Å. In the third Bi+2.10+ site, Bi+2.10+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.83–3.02 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.87 Å) and two longer (3.05 Å) Bi–Br bond lengths. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.03 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are two shorter (2.81 Å) and two longer (3.24 Å) Bi–Br bond lengths. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four equivalent BiPtBr4 square pyramids. There are two shorter (2.88 Å) and two longer (3.08 Å) Bi–Br bond lengths. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the tenth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C15SO15 by Materials Project

Os(CO)3Os4C12SO12 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os4C12SO12 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C+2.80+ atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In each Os4C12SO12 cluster, there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 4-coordinate geometry to three C+2.80+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.51 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.80+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. There are twelve inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.80+ site, C+2.80+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.80+ site, C+2.80+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a 4-coordinate geometry to four Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4S4N6O by Materials Project

NH4N5S4O is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four N5S4O clusters. In each N5S4O cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.66 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three N1+ and one O2- atom. The S–O bond length is 1.45 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4S4(N2F)4 by Materials Project

C4TeS4(N2F)4 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4TeS4(N2F)4 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. The C–S bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.39 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+, one Te4+, and one F1- atom. The S–F bond length is 1.63 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1- and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2Se4O5Cl14CH2Cl2 is alpha iridium vanadium structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, Ti4+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Se–Cl bond lengths. In the second Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2HCSe4Cl16O5 by Materials Project

Ti2Se4O5Cl14CHCl2 is alpha iridium vanadium structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.82 Å) and two longer (2.14 Å) Ti–O bond length. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are four inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the third Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. In the fourth Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti+3.50+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CODEX weak lensing mass catalogue and implications on the mass–richness relation

The COnstrain Dark Energy with X-ray clusters (CODEX) sample contains the largest flux limited sample of X-ray clusters at 0.35 < z < 0.65. It was selected from ROSAT data in the 10 000 square degrees of overlap with BOSS, mapping a total number of 2770 high-z galaxy clusters. We present here the full results of the CFHT CODEX programme on cluster mass measurement, including a reanalysis of CFHTLS Wide data, with 25 individual lensing-constrained cluster masses. We employ lensfit shape measurement and perform a conservative colour–space selection and weighting of background galaxies. Using the combination of shape noise and an analytic covariance for intrinsic variations of cluster profiles at fixed mass due to large-scale structure, miscentring, and variations in concentration and ellipticity, we determine the likelihood of the observed shear signal as a function of true mass for each cluster. We combine 25 individual cluster mass likelihoods in a Bayesian hierarchical scheme with the inclusion of optical and X-ray selection functions to derive constraints on the slope α, normalization β, and scatter σln λ|μ of our richness–mass scaling relation model in log-space: ${\langle {\rm In}\,\, \lambda\!\!\mid\!\!\mu\rangle = \alpha\mu + \beta,} $ with μ = ln (M 200c /M piv ), and M piv = 10 14.81 M ⊙ . We find a slope $\alpha = 0.49^{+0.20}_{-0.15}$, normalization $\exp (\beta) = 84.0^{+9.2}_{-14.8}$, and $\sigma _{\ln \lambda | \mu } = 0.17^{+0.13}_{-0.09}$ using CFHT richness estimates. In comparison to other weak lensing richness–mass relations, we find the normalization of the richness statistically agreeing with the normalization of other scaling relations from a broad redshift range (0.0 < z < 0.65) and with different cluster selection (X-ray, Sunyaev–Zeldovich, and optical).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

StarHorse results for spectroscopic surveys and Gaia DR3: Chrono-chemical populations in the solar vicinity, the genuine thick disk, and young alpha-rich stars

The Gaia mission has provided an invaluable wealth of astrometric data for more than a billion stars in our Galaxy. The synergy between Gaia astrometry, photometry, and spectroscopic surveys gives us comprehensive information about the Milky Way. Using the Bayesian isochrone-fitting code StarHorse, we derive distances and extinctions for more than 10 million unique stars listed in both Gaia Data Release 3 and public spectroscopic surveys: 557 559 in GALAH+ DR3, 4 531 028 in LAMOST DR7 LRS, 347 535 in LAMOST DR7 MRS, 562 424 in APOGEE DR17, 471 490 in RAVE DR6, 249 991 in SDSS DR12 (optical spectra from BOSS and SEGUE), 67 562 in the Gaia-ESO DR5 survey, and 4 211 087 in the Gaia RVS part of the Gaia DR3 release. StarHorse can increase the precision of distance and extinction measurements where Gaia parallaxes alone would be uncertain. We used StarHorse for the first time to derive stellar ages for main-sequence turnoff and subgiant branch stars, around 2.5 million stars, with age uncertainties typically around 30%; the uncertainties drop to 15% for subgiant-branch-only stars, depending on the resolution of the survey. With the derived ages in hand, we investigated the chemical-age relations. In particular, the α and neutron-capture element ratios versus age in the solar neighbourhood show trends similar to previous works, validating our ages. We used the chemical abundances from local subgiant samples of GALAH DR3, APOGEE DR17, and LAMOST MRS DR7 to map groups with similar chemical compositions and StarHorse ages, using the dimensionality reduction technique t-SNE and the clustering algorithm HDBSCAN. We identify three distinct groups in all three samples, confirmed by their kinematic properties: the genuine chemical thick disk, the thin disk, and a considerable number of young alpha-rich stars (427) that are also a part of the delivered catalogues. We confirm that the genuine thick disk’s kinematics and age properties are radically different from those of the thin disk and compatible with high-redshift (z ≈ 2) star-forming disks with high dispersion velocities. We also find a few extra chemical populations in GALAH DR3 thanks to the availability of neutron-capture element information.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on Ta2O by Materials Project

Ta2O is alpha Po structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of six tantalum molecules and two Ta5O4 clusters. In each Ta5O4 cluster, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O atom. The Ta–O bond length is 1.84 Å. In the second Ta site, Ta is bonded in a tetrahedral geometry to four equivalent O atoms. All Ta–O bond lengths are 1.88 Å. O is bonded in a distorted linear geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PAuCl8 by Materials Project

AuCl4PCl4 is alpha iridium vanadium structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of eight [pcl4]+1 molecules and eight AuCl4 clusters. In each AuCl4 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Au–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on I2(OF2)3 by Materials Project

I2(OF2)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two I2(OF2)3 clusters. there are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.32 Å) O–I bond lengths. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.28 Å) O–I bond lengths. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. There are two inequivalent I sites. In the first I site, I is bonded to three O and two F atoms to form distorted corner-sharing IO3F2 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.90 Å) and one longer (1.91 Å) I–F bond length. In the second I site, I is bonded to two O and four F atoms to form corner-sharing IO2F4 octahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) I–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3I(OF5)3 by Materials Project

Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NCl3 by Materials Project

N2(Se2Cl3)2 is alpha carbon monoxide structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four Se2Cl3 clusters. In each Se2Cl3 cluster, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.70 Å) Se–Cl bond lengths. In the second Se1+ site, Se1+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.25 Å) and one longer (2.64 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H9 by Materials Project

B5H9 is Cubic alpha N2-like structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two boranediylradical molecules and two BH2 clusters. In each BH2 cluster, B+1.80- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.80- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent B+1.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Hg(CO)10 by Materials Project

Mn2Hg(CO)10 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Mn2Hg(CO)10 clusters. Mn2+ is bonded to one Hg2+ and five C+1.40+ atoms to form distorted corner-sharing MnHgC5 square pyramids. The Mn–Hg bond length is 2.71 Å. There is one shorter (1.82 Å) and four longer (1.85 Å) Mn–C bond length. Hg2+ is bonded in a linear geometry to two equivalent Mn2+ atoms. There are five inequivalent C+1.40+ sites. In the first C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.40+ site, C+1.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.40+ atom.

36 MATERIALS SCIENCE↗