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DOE OSTI2020

Materials Data on BaBr2 by Materials Project

BaBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.28–3.90 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effect of AuBr 3 additive on the scintillation properties of BaBr 2 :Eu and Cs 2 LiLaBr 6 :Ce

The removal of vacancy-related defects by addition of AuBr3 to the melt during crystal growth impacts the performance of BaBr2:Eu and Cs2LiLaBr6:Ce very differently.

Moretti, Federico↗

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↗