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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Re(ClO)3 by Materials Project

Re(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re(OCl)3 clusters. Re is bonded in a 5-coordinate geometry to three O and three Cl atoms. There are a spread of Re–O bond distances ranging from 1.71–1.99 Å. There are a spread of Re–Cl bond distances ranging from 2.26–2.77 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Re and one Cl atom. The O–Cl bond length is 2.33 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Re and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Re atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlating Mechanical Sensitivity with Spin Transition in the Explosive Spin Crossover Complex [Fe(Htrz) 3 ] n [ClO 4 ] 2 n

Spin crossover complexes are known to undergo bond length, volume, and enthalpy changes during spin transition. In an explosive spin crossover complex, these changes could affect the mechanical and initiation sensitivity of the explosive and lead to the development of a new class of sensitivity switchable materials. To explore this relationship, the well-known spin crossover compound [Fe(Htrz) 3 ] n [ClO 4 ] 2n (1) was re-evaluated for its explosive properties, and its mechanical impact sensitivity was correlated to spin transition. A variable temperature impact test was developed and used to evaluate the impact sensitivity of 1 in the low spin (LS, S = 0), thermally accessed high spin (HS, S = 2), and mixed LS and HS states. For comparison, the structurally similar Ni compound, [Ni(Htrz) 3 ] n [ClO 4 ] 2n (2), which does not undergo a spin transition at accessible temperatures, was synthesized and characterized, and its explosive properties and variable temperature impact sensitivity measured. These results reveal a correlation between impact sensitivity and spin transition, where 1 exhibits lower impact sensitivity in the LS state and increases in sensitivity upon transition to the HS state. Here, density functional theory was used to predict structural changes that occur upon spin transition that correlate to the change in sensitivity. This demonstrates, for the first time, an explosive spin crossover compound (ExSCO) that exhibits switchable impact sensitivity with a fully reversible internal switching mechanism.

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

Materials Data on Cs2Re(ClO)3 by Materials Project

Cs2Re(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Gamma-Ray Emision from the Broad-Line Radio Galaxy 3C 111

The broad-line radio galaxy 3C 111 has been suggested as the counterpart of the Gamma-ray source 3EGJ0416+3650. While 3C 111 meets most of the criteria for a high-probability identification, like a bright fla t-spectrum radio core and a blazarlike broadband SED, in the Third EG RET Catalog, the large positional offset of about 1.5 degrees put 3C1 11 outside the 99% probability region for 3EG J0416+3650, making this association questionable. We present a re-analysis of all available data for 3C111 from the EGRET archives, resulting in probable detection of high-energy Gamma-ray emission above 1000MeV from a position clo se to the nominal position of 3C 111, in two separate viewing periods (VPs), at a 3sigma level in each. A new source, GROJ0426+3747, appea rs to be present nearby, seen only in the >1000MeV data. For >100MeV, the data are in agreement with only one source (at the original cata log position) accounting for most of the EGRET-detected emission of 3 EGJ0416+3650. A follow-up Swift UVOT/XRT observation reveals one mode rately bright X-ray source in the error box of 3EGJ0416+3650, but bec ause of the large EGRET position uncertainty, it is not certain that the X-ray and Gamma-ray sources are associated. A Swift observation of GROJ0426+3747 detected no X.ray source nearby.

Hartman, Robert C.↗