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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Thermal and electromechanical response of ultra-thin carbon-strip polarimeter targets in relativistic bunched beams

Thin carbon-strip targets provide fast relative hadron beam polarimetry, but their response in intense relativistic bunched beams is not governed by local stopping-power heating alone. We develop a coupled response model that combines beam-target overlap, secondary-electron escape, retained heat, target motion, transient heat transport, RF-induced strip-end heating, beam-induced forces, resistance changes, and slack-strip deformation. RHIC target observations constrain the relevant motion, force, and nonlocal-heating scales and show that target survival depends on both beam-center heating and electromagnetic boundary conditions near the strip ends. Applying the model to Booster, AGS, RHIC, and EIC proton and 3 He cases shows that the RHIC proton lifetime scale is reproduced at the order-of-magnitude level, while the RHIC target-holder fin results require the additional RF/end-heating mechanism. For EIC proton flattop operation, carbon-strip polarimetry may remain viable only with reduced dwell time, sufficient detector acceptance, and suppression of RF-induced end heating. For cooled-emittance 3 He, the calculated sublimation-loss scale is far beyond a straightforward RHIC-like carbon-strip extrapolation. Conventional carbon strips are therefore unlikely to remain viable for the most demanding EIC light-ion cases without major changes in target motion, target technology, or diagnostic concept.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Materials Data on Ag4Sn3S8 by Materials Project

Ag4Sn3S8 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ag–S bond lengths are 2.88 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SnS6 octahedra, edges with five AgS6 octahedra, and edges with five equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Ag–S bond distances ranging from 2.62–2.91 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with seven AgS6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are four shorter (2.59 Å) and two longer (2.65 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sn4+ atoms to form SAg3Sn3 octahedra that share corners with six equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with nine equivalent SAg3Sn2 square pyramids. In the second S2- site, S2- is bonded to three Ag1+ and two equivalent Sn4+ atoms to form SAg3Sn2 square pyramids that share corners with two equivalent SAg3Sn3 octahedra, corners with seven equivalent SAg3Sn2 square pyramids, edges with three equivalent SAg3Sn3 octahedra, and edges with five equivalent SAg3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6Te4W3O20 by Materials Project

W3Ag6Te4O20 is Brookite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. In the second W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.21 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.65 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.96 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.57 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+, one Ag1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag1+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+, one Ag1+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, two equivalent Ag1+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, two Ag1+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag8GeTe6 by Materials Project

Ag8GeTe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.24 Å. There are a spread of Ag–Te bond distances ranging from 2.83–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–3.07 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.82–3.12 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.74–3.22 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.88–3.25 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.85–2.99 Å. Ge4+ is bonded in a tetrahedral geometry to four Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.54–2.67 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to one Ag1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Evolution of the symbiotic binary system AG Dranconis

We present an analysis of new and archival photometric and spectroscopic observations of the symbiotic star AG Draconis. This binary has undergone several 1 - 3 mag optical and ultraviolet eruptions during the past 15 years. Our combination of optical and ultraviolet spectroscopic data allow a more complete analysis of this system than in previous papers. AG Dra is composed of a K-type bright giant M(sub g) approximately 1.5 solar mass) and a hot, compact star M(sub h approximatelly 0.4 - 0.6 solar mass) embedded in a dense, low metallicity nebula. The hot component undergoes occasional thermonuclear runaways that produce 2 - 3 mag optical/ultraviolet eruptions. During these eruptions, the hot component develops a low velocity wind that quenches x-ray emission from the underlying hot white dwarf. The photoionized nebula changes its volume by a factor of 5 throughout an eruptin cycle. The K bright giant occults low ionization emission lines during superior conjunctions at all outburst phases but does not occult high ionization lines in outburst (and perhaps quiescence). This geometry and the component masses suggest a system inclination of i approximately 30 deg - 45 deg.

Mikolajewska, Joanna↗
DOE OSTI2020

Materials Data on InAg2BiSe4 by Materials Project

Ag2InBiSe4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ag–Se bond distances ranging from 2.81–2.93 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent InSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All In–Se bond lengths are 2.85 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent BiSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.95 Å) and four longer (2.96 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+, two equivalent In3+, and one Bi3+ atom to form a mixture of edge and corner-sharing SeIn2Ag3Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+, one In3+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeInAg3Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Effects of flexibility on AGS performance

The Marshall Space Flight Center has had under development the Annular Suspension Pointing System Gimbal System (AGS) since early 1979. The AGS is an Orbiter cargo bay mounted subarcsecond 3 axis inertial pointer that can accommodate a wide range of payloads which require more stringent pointing than the Orbiter can provide. This paper will describe the AGS, state performance requirements and the control law configuration. Then an approach to investigating the flexible body effects on control system design will be discussed.

Shelton, H. L.↗
DOE OSTI2020

Materials Data on Ag5GeO4 by Materials Project

Ag5GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.42 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.44 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.50 Å. Ge3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Ge3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Molecular and Dual-Isotopic Profiling of the Microbial Controls on Nitrogen Leaching in Agricultural Soils under Managed Aquifer Recharge

Nitrate (NO 3 – ) leaching is a serious health and ecological concern in global agroecosystems, particularly those under the application of agricultural-managed aquifer recharge (Ag-MAR); however, there is an absence of information on microbial controls affecting NO 3 – leaching outcomes. We combine natural dual isotopes of NO 3 – ( 15 N/ 14 N and 18 O/ 16 O) with metagenomics, quantitative polymerase chain reaction (PCR), and a threshold indicator taxa analysis (TITAN) to investigate the activities, taxon profiles, and environmental controls of soil microbiome associated with NO 3 – leaching at different depths from Californian vineyards under Ag-MAR application. The isotopic signatures demonstrated a significant priming effect (P < 0.01) of Ag-MAR on denitrification activities in the topsoil (0–10 cm), with a 12–25-fold increase of 15 N–NO 3 – and 18 O–NO 3 – after the first 24 h of flooding, followed by a sharp decrease in the enrichment of both isotopes with ~80% decline in denitrification activities thereafter. In contrast, deeper soils (60–100 cm) showed minimal or no denitrification activities over the course of Ag-MAR application, thus resulting in 10–20-fold of residual NO 3 – being leached. Metagenomic profiling and laboratory microcosm demonstrated that both nitrifying and denitrifying groups, responsible for controlling NO 3 – leaching, decreased in abundance and potential activity rates with soil depth. TITAN suggested that Nitrosocosmicus and Bradyrhizobium, as the major nitrifier and denitrifier, had the highest and lowest tipping points with regard to the NO 3 – changes (P < 0.05), respectively. Overall, our study provides new insight into specific depth limitations of microbial controls on soil NO 3 – leaching in agroecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on TiAg2O3 by Materials Project

Ag2OTiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi2Ag2 tetrahedra, an edgeedge with one OTi2Ag2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OTi2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.53–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.05 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgAgI4 tetrahedra, an edgeedge with one AgI4 tetrahedra, and an edgeedge with one AgI4 trigonal pyramid. There are a spread of Rb–I bond distances ranging from 3.66–3.86 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.80–3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.68–3.67 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.82 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.79–3.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.82–3.09 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (2.76 Å) and one longer (2.94 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Ag–I bond distances ranging from 2.83–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–I bond distances ranging from 2.80–3.13 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and four I1- atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.78–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.02 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.71–2.89 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.03 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.03 Å. There are a spread of Ag–I bond distances ranging from 2.74–2.92 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–2.98 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.43 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 6-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ternary aromatic and anti-aromatic clusters derived from the hypho species [Sn 2 Sb 5 ] 3-

Heterometallic clusters have attracted broad interests in the synthetic chemistry due to their various coordination modes and potential applications in heterogeneous catalysis. Here we report the synthesis, experimental, and theoretical characterizations of four ternary clusters ([M 2 (CO) 6 Sn 2 Sb 5 ] 3- (M = Cr, Mo), and [(MSn 2 Sb 5 ) 2 ] 4- , (M = Cu, Ag)) in the process of capturing the hypho - [Sn 2 Sb 5 ] 3- in ethylenediamine (en) solution. We show that the coordination of the binary anion to transition-metal ions or fragments provides additional stabilization due to the formation of locally σ-aromatic units, producing a spherical aromatic shielding region in the cages. While in the case of [Mo 2 (CO) 6 Sn 2 Sb 5 ] 3- stabilization arises from locally σ-aromatic three-centre and five-centre two-electron bonds, aromatic islands in [(AgSn 2 Sb 5 ) 2 ] 4- and [(CuSn 2 Sb 5 ) 2 ] 4- render them globally antiaromatic. This work describes the coordination chemistry of the versatile building block [Sn 2 Sb 5 ] 3- , thus providing conceptual advances in the field of metal-metal bonding in clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7Te4 by Materials Project

Ag7Te4 is Magnesium tetraboride-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to five Ag1+ and three Te+1.75- atoms. There are a spread of Ag–Ag bond distances ranging from 2.71–2.91 Å. There are one shorter (2.89 Å) and two longer (3.32 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to seven Ag1+ atoms. There are one shorter (2.67 Å) and six longer (3.14 Å) Ag–Ag bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and three Te+1.75- atoms. Both Ag–Ag bond lengths are 3.19 Å. There are one shorter (2.84 Å) and two longer (3.03 Å) Ag–Te bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four equivalent Te+1.75- atoms. Both Ag–Ag bond lengths are 2.84 Å. All Ag–Te bond lengths are 3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent Te+1.75- atoms. All Ag–Te bond lengths are 2.77 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 1-coordinate geometry to seven Ag1+ and one Te+1.75- atom. The Te–Te bond length is 3.33 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te+1.75- atoms. Both Te–Te bond lengths are 2.85 Å. In the third Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 RuX 6 (X=Cl or Br), MA 2 MRuX 6 (M=Na, K or Ag; X=Cl or Br) and MA 3 Ru 2 X 9 (X=Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 RuX 6 with Ru 4+ crystallize in the trigonal space group R3¯m and can be described as vacancy-ordered double-perovskites. The ordered compounds MA 2 MRuX 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and RuX 6 face-shared octahedra forming linear chains in the trigonal P3¯m space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face-sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature-dependent behavior has been compared with the predictions of the appropriate Kotani models.

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

Inorganic Halide Perovskitoid TlPbI 3 for Ionizing Radiation Detection

Room temperature semiconductor detector (RTSD) materials for γ-ray and X-ray radiation are in great demand for the nonproliferation of nuclear materials as well as for biomedical imaging applications. Halide perovskites have attracted great attention as emerging and promising RTSD materials. In this contribution, the material synthesis, purification, crystal growth, crystal structure, photoluminescence properties, ionizing radiation detection performance, and electronic structure of the inorganic halide perovskitoid compound TlPbI 3 are reported on. This compound crystallizes in the ABX 3 non-perovskite crystal structure with a high density of d = 6.488 g·cm –3 , has a wide bandgap of 2.25 eV, and melts congruently at a low temperature of 360 °C without phase transitions, which allows for facile growth of high quality crystals with few thermally-activated defects. High-quality TlPbI 3 single crystals of centimeter-size are grown using the vertical Bridgman method using purified raw materials. A high electrical resistivity of ≈10 12 Ω·cm is readily obtainable, and detectors made of TlPbI 3 single crystals are highly photoresponsive to Ag K α X-rays (22.4 keV), and detects 122 keV γ-rays from 57 Co radiation source. The electron mobility-lifetime product µ e τ e was estimated at 1.8 × 10 –5 cm 2 ·V –1 . A high relative static dielectric constant of 35.0 indicates strong capability in screening carrier scattering and charged defects in TlPbI 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

Abstract There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 Ru X 6 ( X =Cl or Br), MA 2 M RuX 6 ( M =Na, K or Ag; X =Cl or Br) and MA 3 Ru 2 X 9 ( X =Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 Ru X 6 with Ru 4+ crystallize in the trigonal space group and can be described as vacancy‐ordered double‐perovskites. The ordered compounds MA 2 M Ru X 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and Ru X 6 face‐shared octahedra forming linear chains in the trigonal space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face‐sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature‐dependent behavior has been compared with the predictions of the appropriate Kotani models.

Vishnoi, Pratap↗
DOE OSTI2022

A spectroscopic, structural, and computational study of Ag–oxo interactions in Ag + /UO 2 2+ complexes

For this work, twelve novel Ag + /UO 2 2+ heterometallic complexes have been prepared and characterized via structural, spectroscopic, and computational methods to probe the effects of Ag–oxo interactions on bonding and photophysical properties of the uranyl cation. Structural characterization reveals Ag–oxo interaction distances ranging from 2.475(3) Å to 4.287(4) Å. These interactions were probed using luminescence and Raman spectroscopy which displayed little effect on the luminescence intensity and the energy of the Raman active U&#x2550;O symmetric stretch peak as compared to previously reported Pb–oxo interactions. Computational efforts via density functional theory-based natural bond orbital analysis revealed that the highest stabilization energy associated with the Ag–oxo interaction had a value of only 11.03 kcal mol –1 and that all other energy values fell at 7.05 kcal mol –1 or below indicating weaker interactions relative to those previously reported for Pb 2+ /UO 2 2+ heterometallic compounds. In contrast, quantum theory of atoms in molecules analysis of bond critical point electron density values indicated higher electron density in Ag–oxo interactions as compared to Pb–oxo interactions which suggests more covalent character with the Ag + . Overall, this data indicates that Ag + has a less significant effect on UO 2 2+ bonding and photophysical properties as compared to other Pb 2+ , likely due to the high polarizability of the cation.

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

Materials Data on Ag8GeSe6 by Materials Project

Ag8GeSe6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.59–3.30 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–2.76 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.65–2.99 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.77 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.38–2.41 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ag1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗