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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Infiltration metasomatism of the Allende coarse-grained calcium-aluminum-rich inclusions

We report on the mineralogy, petrography, and O and Al-Mg isotopic systematics of secondary mineralization in the metasomatically altered igneous Ca,Al-rich inclusions (CAIs) [compact type A (CTA), B1, B2, forsterite-bearing B (FoB), and C] from the CV3 carbonaceous chondrite Allende. This alteration affected mainly melilite, and to a lesser degree anorthite, and resulted in the formation of a variety of secondary minerals, including adrianite, Al-diopside, andradite, anorthite, calcite, celsian, clintonite, corundum, dmisteinbergite, ferroan olivine, ferroan monticellite, ferroan Al-diopside, forsterite, grossular, heazlewoodite, hedenbergite, hutcheonite, kushiroite, margarite, monticellite, Na-melilite, nepheline, pentlandite, pyrrhotite, sodalite, spinel, tilleyite, wadalite, and wollastonite. The secondary mineral assemblages are mainly defined by chemical compositions of the primary melilite replaced and elements introduced by an aqueous fluid. Gehlenitic melilite (Åk <35 ) in CTAs and mantles of B1s is mainly replaced by anorthite + grossular; clintonite, corundum, spinel, and Al-diopside are minor. Åkermanitic melilite (Åk 35-90 ) in type B2s, FoBs, and cores of B1s is replaced by the grossular + monticellite + wollastonite, grossular + monticellite, and grossular + Al-diopside assemblages; forsterite, spinel, clintonite, and Na-melilite are minor. In type Cs, lacy melilite (åkermanitic melilite with rounded inclusions of anorthite) is pseudomorphically replaced by the grossular + forsterite + monticellite and grossular + Al-diopside assemblages; Na-melilite is minor. Primary and secondary anorthites in the peripheral portions of CAIs are replaced by nepheline, sodalite, and ferromagnesian olivine. Some CAIs contain voids and cracks filled by andradite, hedenbergite, wollastonite, ±sodalite, ±grossular, ±monticellite, ±tilleyite, and ±calcite. All CAIs studied are surrounded by Wark-Lovering rims, fine-grained matrix-like rims composed of lath-shaped ferroan olivine and abundant nepheline grains, and a layer of salite-hedenbergite pyroxenes + andradite + wollastonite. Grossular associating with monticellite, Al-diopside, and forsterite and replacing åkermanitic melilite ( 27 Al/ 24 Mg ~ 2) has high 27 Al/ 24 Mg ratios (30–100) and shows no resolvable excess of radiogenic 26 Mg (26Mg*). The 27 Al/ 24 Mg ratios (7–10) and 26 Mg* (2–3‰) in the nearly monomineralic grossular veins crosscutting gehlenitic melilite are similar to those of the host melilite and plot along a regression line with 26 Al/ 27 Al ratio of ~5×10 –5 . Oxygen isotopic compositions of secondary minerals in the most Type Bs measured in situ with the UH Cameca ims-1280 and matrix-matched standards plot along mass-dependent fractionation line with Δ 17 O of ~ –3±2‰ with δ 18 O ranging from ~0 to ~10‰. Primary melilite and anorthite in the host CAIs are similarly 16 O-depleted, whereas spinel, forsterite, and most Al,Ti-diopside grains have 16 O-rich compositions (Δ 17 O ~ –25±2‰). Secondary grossular and forsterite in type Cs and type B1 CAI TS-34 show a range of Δ 17 O, from ~ –15 to ~ –1‰; the 16 O-enriched compositions of grossular and forsterite plot along the carbonaceous chondrite anhydrous mineral line. The similar ranges of Δ 17 O and positions on the three-isotope oxygen diagram are observed for primary anorthite; melilite is generally 16 O-depleted compared to anorthite (Δ 17 O ~ –5 to –1±2‰); spinel and fassaite are 16 O-rich (except very Ti-rich fassaite in TS-34 and CTA CAIs). We conclude that Allende CAIs experienced an open-system in situ metasomatic alteration at relatively high temperatures (200-250 °C) in the presence of CO 2 - and H 2 O-bearing fluid with Δ 17 O of ~ –3±2‰ followed by thermal metamorphism at ~ 500 °C on the CV chondrite parent asteroid. During the alteration, most elements were mobile: Si, Na, Cl, K, Fe, S, and Ni were introduced; Al, Ti, Mg, and Ba were locally mobilized; Ca and some Mg and Al were lost from the host inclusions. The alteration occurred after nearly complete decay of 26 Al, >3 Ma after crystallization of CAIs with the canonical ( 26 Al/ 27 Al) 0 of (5.25±0.02)×10 -5 ; 26 Mg* in grossular was inherited from the primary melilite and provide no chronological significance. Oxygen isotopic heterogeneity of primary minerals in the Allende CAIs at least partly is due to isotopic exchange with an aqueous fluid that largely affected melilite, anorthite, perovskite, Zr- and Sc-rich oxides and silicates, and possibly very Ti-rich fassaite.

58 GEOSCIENCES↗
DOE OSTI2020

Materials Data on Zn3Cu10(TeO6)6 by Materials Project

Cu10Zn3(TeO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–O bond distances ranging from 1.87–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Cu–O bond distances ranging from 1.91–2.22 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Cu–O bond distances ranging from 1.90–2.10 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Cu–O bond distances ranging from 2.01–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cu–O bond distances ranging from 1.90–2.30 Å. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.64 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to two Cu3+, one Zn2+, and one Te6+ atom to form distorted corner-sharing OZnCu2Te tetrahedra. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted edge-sharing OCu3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted corner-sharing OCu3Te tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted OCu3Te tetrahedra that share a cornercorner with one OZnCu2Te tetrahedra and an edgeedge with one OCu3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu3+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Cu3+ and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaFe5Bi4O15 by Materials Project

LaFe5Bi4O15 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.58 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.51 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OLaFe2Bi tetrahedra and edges with two OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted corner-sharing OLaFe2Bi tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form distorted OLaFe2Bi tetrahedra that share corners with three OFe2Bi2 tetrahedra and an edgeedge with one OLaFe2Bi tetrahedra. In the thirteenth O2- site, O2- is bonded to one La3+, two Fe3+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLaFe2Bi tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Fe3+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+, two Fe3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4LiNb5O15 by Materials Project

Na4LiNb5O15 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.60 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.60 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.55 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.40 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.40 Å) Li–O bond lengths. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (1.90 Å) and three longer (2.17 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are three shorter (1.91 Å) and three longer (2.18 Å) Nb–O bond lengths. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (1.91 Å) and three longer (2.18 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe4(BiO3)5 by Materials Project

MnFe4(BiO3)5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.20 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.50 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mn3+, one Fe3+, and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

EPCAPE-PT-LANL Measurements: Wideband Integrated Bioaerosol Sensor

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Wideband Integrated Bioaerosol Sensor (Droplet Measurements Technology) Data Notes: The WIBS is an online single-particle measurement that detects FBAPs (within a size range of 0.5 - 30 microns in diameter) based on the excitation and emission wavelengths of the individual particles. Using two xenon lamps, the WIBS excites FBAPs at 280 nm and 370 nm. Their emission is detected across two wavebands of 310-400 nm and 420-650 nm. We classified the FBAPs into seven different categories (A, B, C, AB, BC, AC, and ABC) using the classification scheme in Perring et. al. (2015) [1]. Averaged number concentration of FBAPs (total and by category) and particles that non-fluorescent bioaerosols particles (NFBAPs). In separate files, we also present one-minute-averaged size distributions and the asymmetry factor (AF, a surrogate for shape) of all FBAPs and NFBAPs. The logarithmic bin width of the size bins are the same as the average bin width of the AOS's optical particle counter (OPC, Grimm) for the range of sizes in which they overlap (26 bins from 0.5 - 30 microns). AF of the particles ranges from 0-100 and is divided into five bins with a linear spacing at increments of 20. The smallest AF bin represents more spherical particles while the largest bin represents more rod-shaped particles. [1] Perring, A. E., et al. (2015), Airborne observations of regional variation in fluorescent aerosol across the United States, J. Geophys. Res. Atmos., 120, 1153–1170, doi:10.1002/2014JD022495. Abstract and description of the campaign can be found here : https://www.arm.gov/research/campaigns/amf2023epcape-pt-lanl. Files data_10min_WIBS_AFDist.csv Header: - FBAP_AFDist[/cm3]_Bin_1 to Bin_5: Concentration of fluorescent bioaerosol particles in the each of 5 AF bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle AF, capturing the shapes of FBAPs detected during the measurement. - NFBAP_AFDist[/cm3]_Bin_1 to Bin_5: Concentration of non-fluorescent bioaerosol particles in the each of 5 AF bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle AF, capturing the shapes of NFBAPs detected during the measurement. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. AF Bins: • Bin 1: 0 – 20 [unitless] • Bin 2: 21 – 40 [unitless] • Bin 3: 41 – 60 [unitless] • Bin 4: 61 – 80 [unitless] • Bin 5: 81 – 100 [unitless] Files data_10min_WIBS_Conc.csv Header: - NumberConcentrationA[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel A, measured in particles per cubic centimeter. - NumberConcentrationB[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel B, measured in particles per cubic centimeter. - NumberConcentrationC[/cm3]: Number concentration of bioaerosol particles detected by fluorescence channel C, measured in particles per cubic centimeter. - NumberConcentrationAB[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels A and B, measured in particles per cubic centimeter. - NumberConcentrationBC[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels B and C, measured in particles per cubic centimeter. - NumberConcentrationAC[/cm3]: Combined number concentration of bioaerosol particles detected by both fluorescence channels A and C, measured in particles per cubic centimeter. - NumberConcentrationABC[/cm3]: Combined number concentration of bioaerosol particles detected by all three fluorescence channels A, B, and C, measured in particles per cubic centimeter. - NumberConcentrationNFBAP[/cm3]: Number concentration of non-fluorescent bioaerosol particles, measured in particles per cubic centimeter. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. Files data_10min_WIBS_SizeDist.csv Header: - FBAP_SizeDist[/cm3]_Bin_1 to FBAP_SizeDist[/cm3]_Bin_26: Number concentrations of FBAP in each of 26 size bins, measured in particles per cubic centimeter. Each bin represents a specific range of particle sizes, capturing the size distribution of FBAPs detected during the measurement. - NFBAP_SizeDist[/cm3]_Bin_1 to NFBAP_SizeDist[/cm3]_Bin_26: Number concentrations of NFBAP in each of 26 size bins, measured in particles per cubic centimeter. Similar to FBAP, each bin covers a specific range of particle sizes, detailing the size distribution of NFBAPs detected. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active (true) or inactive (false) during the measurement. Size Bins: • Bin 1: 0.48 to 0.57 μm • Bin 2: 0.57 to 0.67 μm • Bin 3: 0.67 to 0.79 μm • Bin 4: 0.79 to 0.93 μm • Bin 5: 0.93 to 1.1 μm • Bin 6: 1.1 to 1.29 μm • Bin 7: 1.29 to 1.52 μm • Bin 8: 1.52 to 1.8 μm • Bin 9: 1.8 to 2.11 μm • Bin 10: 2.11 to 2.5 μm • Bin 11: 2.5 to 2.94 μm • Bin 12: 2.94 to 3.46 μm • Bin 13: 3.46 to 4.08 μm • Bin 14: 4.08 to 4.81 μm • Bin 15: 4.81 to 5.67 μm • Bin 16: 5.67 to 6.68 μm • Bin 17: 6.68 to 7.88 μm • Bin 18: 7.88 to 9.29 μm • Bin 19: 9.29 to 10.96 μm • Bin 20: 10.96 to 12.92 μm • Bin 21: 12.92 to 15.23 μm • Bin 22: 15.23 to 17.96 μm • Bin 23: 17.96 to 21.17 μm • Bin 24: 21.17 to 24.96 μm • Bin 25: 24.96 to 29.43 μm • Bin 26: 29.43 to 34.70 μm

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Statistical chronometry of Meteorites: II. Initial abundances and homogeneity of short-lived radionuclides

Astrophysical models of planet formation require accurate radiometric dating of meteoritic components by short-lived (Al-Mg, Mn-Cr, Hf-W) and long-lived (U-Pb) chronometers, to develop a timeline of such events in the solar nebula as formation of Ca-rich, Al-rich Inclusions (CAIs), chondrules, planetesimals, etc. CAIs formed mostly around a time (“t=0”) when the short-lived radionuclide 26 Al (t 1/2 = 0.72 Myr) was present and presumably homogeneously distributed at a known level we define as ( 26 Al/ 27 Al) SS = 5.23 × 10 -5 . The time of formation after t=0 of another object can be found by determining its initial ( 26 Al/ 27 Al) 0 ratio and comparing it to ( 26 Al/ 27 Al) SS . Dating of meteoritic objects using the Mn-Cr or Hf-W systems is hindered because the abundances ( 53 Mn/ 55 Mn) SS and ( 182 Hf/ 180 Hf) SS at t=0 are not known precisely. To constrain these quantities, we compile literature Al-Mg, Mn-Cr, Hf-W and Pb-Pb data for 13 achondrites and use novel statistical techniques to minimize the discrepancies between their times of formation across these systems. We find that for ( 53 Mn/ 55 Mn) SS = (7.80±0.36)×10 -6 , ( 182 Hf/ 180 Hf) SS = (10.41 ± 0.12) × 10-5, t SS = 4568.65 ± 0.10 Myr, and a 53 Mn half-life of 3.98 ± 0.22 Myr, these four free parameters make concordant 18 formation times recorded by the different systems in all six known volcanic achondrites (the quenched angrites D’Orbigny, Sahara 99555, Northwest Africa 1670; the psuedo-eucrites Asuka 881394 and Ibitira; and the basaltic achondrite Northwest Africa 7325). These parameters also make concordant the ages derived for chondrules from CB/CH achondrites, formed simultaneously in an impact. The other seven achondrites are not quite concordant, but are plutonic angrites or ‘carbonaceous achondrites’ for which simultaneous closure of the isotopic systems might not be expected. Our findings provide very strong support for homogeneity of 26 Al, 53 Mn, and 182 Hf in the solar nebula, and our approach offers a path for more precise chronometry

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Clean quartz matters for cosmogenic nuclide analyses: An exploration of the importance of sample purity using the CRONUS-N reference material

We report reference materials are key for assessing inter-laboratory variability and measurement quality, and for placing analytical uncertainty bounds on sample analyses. Here, we investigate four years of data resulting from repeated processing of the CRONUS-N reference material for cosmogenic 10 Be and 26 Al analyses. At University of Vermont, we prepared a CRONUS-N aliquot with most of our sample batches from 2013 to 2017; these reference material samples were then distributed to four different accelerator mass spectrometry facilities, yielding 73 10 Be analyses and 58 26 Al analyses. We determine CRONUS-N 10 Be concentrations of (2.26 ± 0.14) x 10 5 atoms g -1 (n = 73, mean, 1 SD) and 26 Al concentrations of (1.00 ± 0.08) x 10 6 atoms g -1 (n = 58, mean, 1 SD). We find a reproducibility of 6.3% for 10 Be and 7.7% for 26 Al (relative standard deviations). We also document highly variable 27 Al and Mg concentrations and a 10 Be dispersion twice as large as the mean AMS analytic uncertainty. Analyses of the CRONUS-N material with and without density separation demonstrate that non-quartz minerals are present in the material and have a large impact on measured concentrations of 27 Al, 10 Be, and impurities; these non-quartz minerals represent only a very small portion of the total mass (0.6–0.8%) but have a disproportionally large effect on the resulting data. Our results highlight the importance of completely removing all non-quartz mineral phases from samples prior to Be/Al extraction for the determination of in situ cosmogenic 10 Be and 26 Al concentrations.

58 GEOSCIENCES↗
DOE OSTI2020

Structural and photoelectrochemical properties in the thin film system Cu–Fe–V–O and its ternary subsystems Fe–V–O and Cu–V–O

Thin-film material libraries in the ternary and quaternary metal oxide systems Fe–V–O, Cu–V–O, and Cu–Fe–V–O were synthesized using combinatorial reactive co-sputtering with subsequent annealing in air. Their compositional, structural, and functional properties were assessed using high-throughput characterization methods. Prior to the investigation of the quaternary system Cu–Fe–V–O, the compositions (Fe 61 V 39 )O x and (Cu 52 V 48 )O x with promising photoactivity were identified from their ternary subsystems Fe–V–O and Cu–V–O, respectively. Two Cu–Fe–V–O material libraries with (Cu 29-72 Fe 4-27 V 22-57 )O x and (Cu 11-55 Fe 27-73 V 12-34 )O x composition spread were investigated. Seven mixed ternary and quaternary phase regions were identified: I (α-Cu 3 FeV 6 O 26 /FeVO 4 ), II (Cu 5 V 2 O 10 /FeVO 4 /α-Cu 3 Fe 4 V 6 O 26 ), III (Cu 5 V 2 O 10 ), IV (Cu 5 V 2 O 10 /FeVO 4 , V (FeVO 4 /γ-Cu 2 V 2 O 7 /α-Cu 3 Fe 4 V 6 O 26 ), VI (β-Cu 2 V 2 O 7 /α-Cu 3 Fe 4 V 6 O 26 /FeVO 4 ), and VII (β-Cu 3 Fe 4 V 6 O 26 /FeVO 4 ). Furthermore, in the investigated composition range, two photoactive regions, (Cu 53 Fe 7 V 40 )O x and (Cu 45 Fe 21 V 34 )O x , were identified, exhibiting 103 μ A/cm 2 and 108 μ A/cm 2 photocurrent density for the oxygen evolution reaction at 1.63 V vs reversible hydrogen electrode, respectively. The highest photoactive region (Cu 45 Fe 21 V 34 )O x comprises the dominant α-Cu 3 Fe 4 V 6 O 24 phase and minor FeVO 4 phase. This photoactive region corresponds to having an indirect bandgap of 1.87 eV and a direct bandgap of 2.58 eV with an incident photon-to-current efficiency of 30% at a wavelength of 310 nm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Exploiting Isospin Symmetry to Study the Role of Isomers in Stellar Environments

Proton capture on the excited isomeric state of 26 Al strongly influences the abundance of 26 Mg ejected in explosive astronomical events and, as such, plays a critical role in determining the initial content of radiogenic 26 Al in presolar grains. This reaction also affects the temperature range for thermal equilibrium between the ground and isomeric levels. We present a novel technique, that exploits the isospin symmetry of the nuclear force, to address the long-standing challenge of determining proton-capture rates on excited nuclear levels. Such a technique has in-built tests that strongly support its veracity and, for the first time, we have experimentally constrained the strengths of resonances that dominate the astrophysical 26m Al(p, γ) 27 Si reaction. Furthermore, these constraints demonstrate that the rate is at least a factor ~ 8 lower than previously expected, indicating an increase in the stellar production of 26 Mg and a possible need to reinvestigate sensitivity studies involving the thermal equilibration of 26 Al.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Secondary corundum‐bearing assemblages in Allende Ca,Al‐rich inclusions: Mineralogy, petrology, oxygen, and aluminum–magnesium isotope systematics

Here, we report on the mineralogy, petrology, oxygen, and aluminum–magnesium isotopic systematics of the secondary corundum-bearing assemblages in type B CAIs 3529Z and 3529G and fluffy type A (FTA) CAI ALH-2 from Allende (CV > 3.6). In 3529Z and 3529G, 2–5 μm-sized euhedral-to-subhedral corundum grains associate with secondary alumoåkermanite [(Ca,Na) 2 AlSi 2 O 7 ], grossular, spinel, grossite, celsian, kushiroite, and wadalite. In ALH-2, 2–5 μm-sized euhedral-to-subhedral corundum grains associate with secondary grossular, nepheline, spinel, and kushiroite. In 3529Z and 3529G, corundum and associated secondary grossite, spinel, alumoåkermanite, grossular, and kushiroite have similar 16 O-poor compositions (Δ 17 O = −2.2 ± 1.5‰); primary spinel is 16 O-rich (Δ 17 O ~ −23‰); Al,Ti-diopside shows a range of Δ 17 O (from ~ −24‰ to ~ −15‰); anorthite and melilite are 16 O-depleted to various degrees (−6.5‰ ≤ Δ 17 O ≤ −4.5‰ and Δ 17 O = −2.7 ± 0.8‰, respectively). In ALH-2, corundum shows a range of Δ 17 O, from ~ −9‰ to ~ −1‰; primary hibonite and spinel are 16 O-rich (Δ 17 O ~ −23‰); melilite and perovskite are 16 O-poor (Δ 17 O = −2.6 ± 1.5‰ and −3.1 ± 1.3‰, respectively). On the Al-Mg isotope diagram ( 26 Mg* versus 27 Al/ 24 Mg), primary Al,Ti-diopside, hibonite, melilite, and spinel in the Allende CAIs studied along the canonical isochron with inferred initial 26 Al/ 27 Al ratio [( 26 Al/ 27 Al) 0 ] of ~5 × 10 −5 . All secondary minerals have resolved excesses of 26 Mg*: alumoåkermanite, corundum, and grossite plot below the canonical isochron, whereas most spinel analyses plot above it. An internal isochron defined by the coexisting secondary corundum and alumoåkermanite in 3529Z has ( 26 Al/ 27 Al) 0 = (7.5 ± 2.6) × 10 −7 . We conclude that the corundum-bearing assemblages in Allende CAIs resulted from metasomatic alteration of primary melilite and anorthite, ~4–5 Ma after their crystallization. Metasomatic alteration of CAIs in the Allende parent asteroid by an aqueous fluid having Δ 17 O of ~ −3 ± 2‰ modified the O-isotope composition of their primary melilite, anorthite, and Ti-rich pyroxene; O-isotope compositions of primary hibonite, spinel, and low-Ti pyroxene escaped this modification.

Geosciences↗
DOE OSTI2020

Materials Data on Na7Ca3Ta7Ti3O30 by Materials Project

Na7Ca3Ti3Ta7O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.01 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the eighth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.03 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. There are fourteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Ca2+, one Ti4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Ta5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-c

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cosmogenic nuclide and solute flux data from central Cuban rivers emphasize the importance of both physical and chemical mass loss from tropical landscapes

We use 25 new measurements of in situ produced cosmogenic 26 Al and 10 Be in river sand, paired with estimates of dissolved load flux in river water, to characterize the processes and pace of landscape change in central Cuba. Long-term erosion rates inferred from 10 Be concentrations in quartz extracted from central Cuban river sand range from 3.4–189 Mg km –2 yr –1 (mean 59, median 45). Dissolved loads (10–176 Mg km –2 yr –1 ; mean 92, median 97), calculated from stream solute concentrations and modeled runoff, exceed measured cosmogenic- 10 Be-derived erosion rates in 18 of 23 basins. This disparity mandates that in this environment landscape-scale mass loss is not fully represented by the cosmogenic nuclide measurements. The 26 Al / 10 Be ratios are lower than expected for steadystate exposure or erosion in 16 of 24 samples. Depressed 26 Al/ 10 Be ratios occur in many of the basins that have the greatest disparity between dissolved loads (high) and erosion rates inferred from cosmogenic nuclide concentrations (low). Depressed 26 Al/ 10 Be ratios are consistent with the presence of a deep, mixed, regolith layer providing extended storage times on slopes and/or burial and extended storage during fluvial transport. River water chemical analyses indicate that many basins with lower 26 Al/ 10 Be ratios and high 10 Be concentrations are underlain at least in part by evaporitic rocks that rapidly dissolve. Our data show that when assessing mass loss in humid tropical landscapes, accounting for the contribution of rock dissolution at depth is particularly important. In such warm, wet climates, mineral dissolution can occur many meters below the surface, beyond the penetration depth of most cosmic rays and thus the production of most cosmogenic nuclides. Our data suggest the importance of estimating solute fluxes and measuring paired cosmogenic nuclides to better understand the processes and rates of mass transfer at a basin scale.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An Architectural Survey of the Pluto Test Bunker Facility, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE), in conjunction with the National Nuclear Security Administration Nevada Field Office (NNSA/NFO), proposes to reactivate Building 26-2205 as part of a project to detect foundry-type operations with remote sensing. The project is known as the Signals Exploration Testbed, or SET for short. Building 26-2205 (State Historic Preservation Office [SHPO] Resource No. B11558) is the former Compressor Building for the Pluto Program in Area 26 of the Nevada National Security Site (NNSS). Proposed actions at Building 26-2205 include removal of exterior building and site features, such as fencing, concrete pads, a large steel tank, and visible utilities, as well as interior changes to the building’s floor plan. These activities constitute an undertaking subject to review under Section 106 of the National Historic Preservation Act (NHPA) (54 United States Code [USC] § 306101) and its implementing regulations, 36 Code of Federal Regulations (CFR) Part 800.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Summer mean and extreme precipitation over the Mid-Atlantic region: climatological characteristics and contributions from different precipitation types

Based on a long-term observational dataset from the tracking of mesoscale convective systems (MCSs), isolated deep convection (IDC), and tropical cyclones (TCs), we examine the climatological characteristics of summer mean and extreme precipitation during 2004 – 2017 and their respective contributions from MCS, IDC, TC, and non-convective (NC) systems and the local vs. remote influence of MCS and IDC over the MAR. On average, MCS, IDC, TC, and NC contribute 22%, 29%, 4%, and 45% to the total summer mean precipitation in the region. While MCS and TC precipitation primarily occurs in the coastal areas east of the Appalachian Mountains, IDC precipitation is more concentrated in the southern MAR and near the mountain windward slopes. Each summer, ~41 MCSs with an average lifetime of 19.6 hours influence the MAR, with 80% initiated outside and traveling on average 10 hours to the region. Around 13 MCSs initiated in the Great Plains and Midwest propagate across the Appalachian Mountains and contribute 20-40% to summer MCS precipitation in the central Mid-Atlantic coastal areas. In contrast, more than 2000 IDCs with an average lifetime of 2.0 hours influence the MAR each summer, and 77% are initiated locally. MCS, IDC, TC, and NC contribute 31% (30%), 26% (31%), 18% (7%), and 26% (32%) to the top 1% (5%) extreme daily precipitation, respectively. Considering extreme hourly precipitation, however, the IDC contributions increase to 41% (top 1%) and 38% (top 5%) due to the shorter duration of IDC events than the other precipitation types.

Li, Jianfeng↗
DOE OSTI2021

( 6 Li, d) and ( 6 Li, t) reactions on 22 Ne and implications for s-process nucleosynthesis

We studied α cluster states in 26 Mg via the 22 Ne( 6 Li,dγ) 26 Mg reaction in inverse kinematics at an energy of 7 MeV/nucleon. States between E x = 4–14 MeV in 26 Mg were populated and relative α spectroscopic factors were determined. Some of these states correspond to resonances in the Gamow window of the 22 Ne(α,n) 25 Mg reaction, which is one of the main neutron sources in the astrophysical s-process. Using our new 22 Ne(α,n) 25 Mg and 22Ne(α,γ) 26 Mg reaction rates, we performed new s-process calculations for massive stars and asymptotic giant branch stars and compared the resulting abundances with the abundances obtained using other 22 Ne+α rates from the literature. We observe an impact on the s-process abundances up to a factor of three for intermediate-mass AGB stars and up to a factor of ten for massive stars. Additionally, states in 25 Mg at E x < 7.5 MeV are identified via the 22 Ne( 6 Li,t) 25 Mg reaction for the first time. We present the ( 6 Li, t) spectroscopic factors of these states and note similarities to the (d,p) reaction in terms of reaction selectivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Na8Ti5O14 by Materials Project

Na8Ti5O14 is Krennerite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with two equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NaO6 octahedra, edges with two TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, edges with three TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two TiO6 octahedra, corners with four NaO6 octahedra, edges with two TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Na–O bond distances ranging from 2.37–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.90 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three NaO6 octahedra, edges with three TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.81–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.39 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NaO6 octahedra, edges with two TiO6 octahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of Ti–O bond distances ranging from 1.75–2.35 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Ti4+ atoms to form distorted ONa3Ti2 trigonal bipyramids that share a cornercorner with one ONa5Ti octahedra, corners with three ONa2Ti3 square pyramids, a cornercorner with one ONa3Ti2 trigonal bipyramid, and edges with two OTi6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two OTi6 octahedra, corners with two ONa2Ti3 square pyramids, edges with two equivalent ONa5Ti octahedra, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONa3Ti2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONa5Ti octahedra, a cornercorner with one ONa3Ti2 trigonal bipyramid, edges with four OTi6 octahedra, and an edgeedge with one ONa2Ti3 square pyramid. The corner-sharing octahedra tilt angles range from 8–78°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to six Ti4+ atoms to form OTi6 octahedra that share corners with two ONa5Ti octahedra, a cornercorner with one ONa4Ti square pyramid, an edgeedge with one OTi6 octahedra, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONa3Ti2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Na1+ and one Ti4+ atom to form distorted ONa4Ti square pyramids that share corners with two OTi6 octahedra, corners with two equivalent ONa3Ti2 trigonal bipyramids, an edgeedge with one ONa5Ti octahedra, and an edgeedge with one ONa4Ti square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to five Na1+ and one Ti4+ atom to form distorted ONa5Ti octahedra that share corners with two OTi6 octahedra, a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa3Ti2 trigonal bipyramid, edges with two equivalent ONa5Ti octahedra, and an edgeedge with one ONa2Ti3 square pyramid. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La5Mn7NiO24 by Materials Project

Ca3La5Mn7NiO24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.79 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.97 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.93 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the fourth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventh Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ni–O bond distances ranging from 2.04–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.57+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.57+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.57+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.57+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.57+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.57+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.57+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.57+, and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.57+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.57+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.57+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.57+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗