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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Current‐Dependent Lithium Metal Growth Modes in “Anode‐Free” Solid‐State Batteries at the Cu|LLZO Interface

Abstract Controlling the lithium growth morphology in lithium reservoir‐free cells (RFCs), so‐called “anode‐free” solid‐state batteries, is of key interest to ensure stable battery operation. Despite several benefits of RFCs like improved energy density and easier fabrication, issues during the charging of the cell hinder the transition from lithium metal batteries with a lithium reservoir layer to RFCs. In RFCs, the lithium metal anode is plated during the first charging step at the interface between a metal current collector and the solid electrolyte, which is prone to highly heterogeneous growth instead of the desired homogeneous film‐like growth. Herein, the lithium morphology during the first charging step in RFCs is explored as a function of current density and current collector thickness. Using operando scanning electron microscopy, an increase in the lithium particle density is observed with increasing current density at the Cu|Li 6.25 Al 0.25 La 3 Zr 2 O 12 interface. This observation is then applied to improve the area coverage of lithium by pulsed plating. It is also shown that thin current collectors ( d = 100 nm) are unsuited for RFCs, as lithium whiskers penetrate them, resulting in highly heterogeneous interfaces. This suggests the use of thicker metal layers (several µm) to mitigate whisker penetration and facilitate homogeneous lithium plating.

25 ENERGY STORAGE↗
DOE OSTI2020

Atomically Precise Crystalline Materials Based on Kinetically Inert Metal Ions via Reticular Mechanopolymerization

Abstract Atomistic control of the coordination environment of lattice ions and the distribution of metal sites within crystalline mixed‐metal coordination polymers remain significant synthetic challenges. Herein is reported the mechanochemical synthesis of a reticular family of crystalline heterobimetallic metal–organic frameworks (MOFs) is now achieved by polymerization of molecular Ru 2 [II,III] complexes, featuring unprotected carboxylic acid substituents, with Cu(OAc) 2 . The resulting crystalline heterobimetallic MOFs are solid solutions of Ru 2 and Cu 2 sites housed within [M 3 L 2 ] phases. The developed mechanochemical strategy is modular and allows for systematic control of the primary coordination sphere of the Ru 2 sites within an isoreticular family of materials. This strategy is anticipated to provide a rational approach to atomically precise mixed‐metal materials.

Gao, Wen‐Yang↗
DOE OSTI2019

Mononuclear transition metal adamantane-1-carboxylates

A procedure was developed for the synthesis of mononuclear first row transition metal coordination compounds with adamantane-1-carboxylate (AdCO{sub 2}), which allowed the synthesis of complexes NBu{sub 4}[M(AdCO{sub 2}){sub 3}], where M{sup II} = Mn, Ni, Co, Zn. The X-ray diffraction study showed that all AdCO{sub 2} act as chelating ligands, which is the main distinguishing structural feature of the synthesized compounds. The formation of four-membered metallocycles leads to a small O—M—O angle (58.4–63.0°), resulting in the distorted trigonal-prismatic environment of the central atom in the coordination anions [M(AdCO{sub 2}){sub 3}]{sup −}. Under similar conditions of the synthesis, Cu{sup II} forms the complex (NBu{sub 4}){sub 2}[Cu(AdCO{sub 2}){sub 2}(SO{sub 4})] existing in two differently colored modifications (green and light blue), which is due to a small difference in the environment of Cu{sup II} in the solid state. Upon heating above 150°C, the light blue modification is transformed into the green modification. Using 1,3-diphenyltriazene (HL), it was demonstrated that the developed synthetic approach is applicable to the preparation of compounds, in which the coordination anions [ML{sub 3}]{sup −} also contain only four-membered chelate metallocycles with the N—M—N angle tightened at the metal atom. The compounds NBu{sub 4}[ML{sub 3}], where M{sup II} = Co and Ni, were isolated in individual state and were structurally characterized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Effect of exposure temperature on the corrosion behavior of a FeNiCrCuAl high entropy alloy in supercritical water

The corrosion behavior of a FeNiCrCuAl high entropy alloy exposed to supercritical water at 380–650 °C and 25 MPa was investigated. The weight gain exhibited a nearly parabolic kinetics. At 380 °C, Al 2 O 3 precipitated on Fe 3 O 4 particles in FeCr-rich regions and intensified as the temperature increased to 650 °C, eventually resulting in an Al 2 O 3 particle. A mixed Fe 3 O 4 and NiAl 2 O 4 outer layer developed on NiAl-rich regions at 380 °C, whereas an Al 2 O 3 layer formed at 650 °C. Cu 2 O formed along the boundaries of NiAl-rich regions, regardless of exposure temperatures. In conclusion, the corrosion mechanism at different temperatures was elucidated.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Highly reversible Zn anode with a practical areal capacity enabled by a sustainable electrolyte and superacid interfacial chemistry

Aqueous zinc-metal batteries are plagued by poor Zn reversibility owing to zinc dendrite and layered double hydroxide (LDH) formation. Here, we introduce a novel additive—N,N-dimethylformamidium trifluoromethanesulfonate (DOTf)—in a low-cost aqueous electrolyte that can very effectively address these issues. The initial water-assisted dissociation of DOTf into triflic superacid creates a robust nanostructured solid-electrolyte interface (SEI)—revealed by operando spectroscopy and cryomicroscopy—which excludes water and enables dense Zn deposition. We demonstrate excellent Zn plating/stripping in a Zn||Cu asymmetric cell for more than 3,500 cycles. Furthermore, near 100% CE is realized at a combined high current density of 4 mA cm -2 and an areal capacity of 4 mAh cm -2 over long-term cycling. Zn||Zn 0.25 V 2 O 5 ·nH 2 O full cells retain ~83% of their capacity after 1,000 cycles with mass-limited Zn anodes. By restricting the depth of discharge, the cathodes exhibit less proton intercalation and LDH formation with an extended lifetime of 2,000 cycles.

25 ENERGY STORAGE↗
DOE OSTI2023

N-induced soil acidification triggers metal stimulation of soil methane oxidation in a temperate steppe ecosystem

Methane (CH 4 ) is a potent greenhouse gas, and it is well established that low nitrogen (N) stimulates- and high N suppresses CH 4 oxidation in grassland ecosystems. Here, in this study, we examined the response of CH 4 uptake to long-term (>10 years) multi-level N additions in a temperate steppe of northern China. The N impacts on CH 4 uptake transitioned from positive to negative at the N addition rate of 4 g N m -2 y -1 . However, the high-N suppression on CH 4 uptake was partially relieved when the continuous (>10 years) high N inputs (16 g N m -2 y -1 to 64 g N m -2 y -1 ) caused soil pH drop to < 5.7. Further experiments revealed that continuous high-N inputs acidified soil to pH < 5.7 that released metal ions to stimulate monooxygenase enzyme activity; therefore, the CH 4 oxidation suppression was partially relieved under continuous N loading. Structural equation model results confirmed that metal ions, such as Iron (Fe 3+ ), Manganese (Mn 4+ ), and Copper (Cu) desorbed by soil particles, were negatively correlated with soil pH while positively correlated with CH 4 oxidation under high N inputs. These analyses suggested that continuous high N inputs-induced soil acidification can release previously bounded metal elements that partially alleviated the N suppression on CH 4 uptake. The N-induced soil acidification impacts on CH 4 uptake might play a critical role in global CH 4 cycling and deserve further investigation as external N inputs continue climbing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Trends in Formic Acid Electro-Oxidation on Transition Metals Alloyed with Platinum and Palladium

Direct formic acid fuel cells (DFAFCs) have emerged as a promising power source to meet increased demands for alternative energy sources in the transportation and portable energy storage sectors. Furthermore, these fuel cells utilize formic acid (FA), a nontoxic and carbon-neutral fuel when produced from biomass or via CO 2 reduction. Despite the promise of DFAFCs, the best monometallic catalysts, platinum and palladium, are poisoned by CO through the indirect oxidation pathway and require large overpotentials. By alloying Pt and Pd with other metals, we aim to improve both the activity and selectivity of these catalysts. Here, we present a systematic density functional theory (GGA-PW91) study of FA electro-oxidation (FAO) on the (111) facet of bimetallic Pt (Pt 3 M) or Pd (Pd 3 M) catalysts (M = Au, Ag, Cu, Pt, Pd, Ir, Rh, Ru, or Re) to evaluate the catalytic performance of these surfaces. For each surface, we calculate free energy diagrams and onset potentials of three key reaction mechanisms: direct oxidation of FA via carboxyl (COOH), direct oxidation of FA via formate (HCOO), and the indirect oxidation of FA that first forms CO en route to full oxidation to CO 2 . We then display the trends in the form of phase diagrams that compare the activity of the calculated surfaces against regions of high activity using the free energies of adsorbed CO and OH as descriptors, enabling high-throughput screening and design of improved catalysts, particularly those alloying Pt or Pd with Ir, Ru, or Re.

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

Spectral Addressability in a Modular Two Qubit System

The combination of structural precision and reproducibility of synthetic chemistry is perfectly suited for the creation of chemical qubits, the core units of a quantum information science (QIS) system. By exploiting the atomistic control inherent to synthetic chemistry, we address a fundamental question of how the spin–spin distance between two qubits impacts electronic spin coherence. To achieve this goal, in this study we designed a series of molecules featuring two spectrally distinct qubits, an early transition metal, Ti 3+ , and a late transition metal, Cu 2+ with increasing separation between the two metals. The spectral separation between the two metals enables us to probe each metal individually in the bimetallic species and compare it with monometallic control samples. Coherence times found to be governed by the distance to nuclear spins on the other qubit’s ligand framework. This finding offers guidance for the design of spectrally addressable molecular qubits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ca2Cu by Materials Project

Ca2Cu crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca2Cu sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Cu atoms. There are two shorter (3.00 Å) and one longer (3.02 Å) Ca–Cu bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.33 Å. Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La6TiCu3O16 by Materials Project

Sr2La6TiCu3O16 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.91 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.80 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 2.32–2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (1.92 Å) and two longer (2.08 Å) Ti–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.41 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sr2+, two La3+, and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr3La2Ti octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four La3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with three OSr3La2Ti octahedra, an edgeedge with one OLa4Cu2 octahedra, and faces with three equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2Fe2Cu2O11 by Materials Project

Ba2La2Fe2Cu2O11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with four FeO6 octahedra, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with four CuO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.80 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five CuO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.85 Å) and four longer (1.92 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one CuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five CuO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and one longer (2.00 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Fe3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Cu3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9CuO10 by Materials Project

Mg9CuO10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 2.09–2.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO24 by Materials Project

Sm3La5Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.72 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.71 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.76 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.76 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.74 Å. There are five inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.14+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Co+3.14+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Co+3.14+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.14+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deep-blue emitting 9,10-bis(perfluorobenzyl)anthracene

A new deep-blue emitting and highly fluorescent anthracene (ANTH) derivative containing perfluorobenzyl (Bn F ) groups, 9,10-ANTH(Bn F ) 2 , was synthesized in a single step reaction of ANTH or ANTH(Br) 2 with Bn F I, using either a high-temperature Cu-/Na 2 S 2 O 3 -promoted reaction or via a room-temperature photochemical reaction. Its structure was elucidated by NMR spectroscopy and single crystal X-ray diffractometry. The latter revealed no π–π interaction between neighboring ANTH cores. A combination of high photoluminescence quantum yield (PLQY) of 0.85 for 9,10-ANTH(Bn F ) 2 , its significantly improved photostability compared to ANTH and 9,10-ANTH derivatives, and a simple synthetic access makes it an attractive material as a deep-blue OLED emitter and an efficient fluorescent probe.

Chemistry↗
NASA NTRS1972

Equatorial radius of the earth: A dynamical determination

An interesting variation on the familiar method of determining the earth's equatorial radius a sub e, from a knowledge of the earth's equatorial gravity is suggested. The value of equatorial radius thus found is 6378,142 + or - 5 meters. The associated parameters are GM = 3,986008 + or - 4 X 1014 cu cm/sec/sec which includes the relative mass of atmosphere approximately 0.000001 x GM, the equatorial gravity gamma sub e = 978,030.9 milligals (constrained in this solution by the Potsdam Correction of 13.67 milligals as the Potsdam Correction is more directly, or less indirectly, measurable than the equatorial gravity) and an ellipsoidal flattening of f = 1/298.255.

Khan, M. A.↗
NASA NTRS1982

Direct evidence for chromospheric evaporation in a well-observed compact flare

Observations of the solar flare of May 7, 1980 using several Solar Maximum Mission instruments are presented as an investigation of the phenomenon of chromospheric evaporation. The total amount of plasma at temperatures greater than 2 x 10 to the 6th K were determined from the X-ray data, and the amount of plasma that was evaporated from the chromosphere was determined from the H-alpha data. The H-alpha profiles indicate that for the flare as a whole, at the time of peak soft X-ray emission measure, the number of atoms evaporated from the chromosphere was 7 x 10 to the 37th. The soft X-ray emission measure of 1 x 10 to the 49th/cu cm, coupled with the flare volume estimate of 10 to the 26th cu cm, indicates that there were 3 x 10 to the 37th electrons in the soft X-ray plasma with temperatures greater than 2 x 10 to the 6th K. These results indicate that enough material had been evaporated from the chromosphere to account for the X-ray plasma. Taken together, the H-alpha, soft X-ray, and hard X-ray images indicate that chromospheric evaporation is driven both by flare-accelerated electrons during the impulsive phase and by conduction during the thermal phase.

Canfield, R. C.↗