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DOE OSTI2020

Materials Data on Ba(NO3)2 by Materials Project

Ba(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form corner-sharing BaO12 cuboctahedra. There are six shorter (2.93 Å) and six longer (3.00 Å) Ba–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

In this work, we present a parameterization of Sr2+ and Ba2+ cations, which expands the alkali earth set of cations of the Madrid-2019 force field. We have tested the model against the experimental densities of eight different salts, namely, SrCl2, SrBr2, SrI2, Sr(NO3)2, BaCl2, BaBr2, BaI2, and Ba(NO3)2. The force field is able to reproduce the experimental densities of all these salts up to their solubility limit. Furthermore, we have computed the viscosities for two selected salts, finding that the experimental values are overestimated, but the predictions are still reasonable. Finally, the structural properties for all the salts have been calculated with this model and align remarkably well with experimental observations.

Chemistry↗

DOE OSTI2020

Materials Data on Ba3Mo2(NO3)2 by Materials Project

Ba3Mo2(NO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one N3- and nine equivalent O2- atoms. The Ba–N bond length is 2.69 Å. There are three shorter (2.79 Å) and six longer (3.12 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. Mo6+ is bonded in a tetrahedral geometry to one N3- and three equivalent O2- atoms. The Mo–N bond length is 1.75 Å. All Mo–O bond lengths are 1.86 Å. N3- is bonded in a distorted linear geometry to one Ba2+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Reactions of NO 3 with aromatic aldehydes: gas-phase kinetics and insights into the mechanism of the reaction

Rate coefficients for the reaction of NO3 radicals with a series of aromatic aldehydes were measured in a 7300 L simulation chamber at ambient temperature and pressure by relative and absolute methods. The rate coefficients for benzaldehyde (BA), ortho-tolualdehyde (O-TA), meta-tolualdehyde (M-TA), para-tolualdehyde (P-TA), 2,4-dimethyl benzaldehyde (2,4-DMBA), 2,5-dimethyl benzaldehyde (2,5-DMBA) and 3,5-dimethyl benzaldehyde (3,5-DMBA) were k 1 = 2.6 ± 0.3, k 2 = 8.7 ± 0.8, k 3 = 4.9 ± 0.5, k 4 = 4.9 ± 0.4, k 5 = 15.1 ± 1.3, k 6 = 12.8 ± 1.2 and k 7 = 6.2 ± 0.6, respectively, in the units of 10 -15 cm 3 molec. -1 s -1 at 298 ± 2 K. The rate coefficient k 13 for the reaction of the NO 3 radical with deuterated benzaldehyde (benzaldehyde-d1) was found to be half that of k 1 . The end product of the reaction in an excess of NO 2 was measured to be C 6 H 5 C(O)O 2 NO 2 . Furthermore, theoretical calculations of aldehydic bond energies and reaction pathways indicate that the NO 3 radical reacts primarily with aromatic aldehydes through the abstraction of an aldehydic hydrogen atom. The atmospheric implications of the measured rate coefficients are briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗