Materials Data on BaBrCl by Materials Project
BaBrCl is Cotunnite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to four equivalent Br1- and three equivalent Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.32–3.35 Å. There are one shorter (3.11 Å) and two longer (3.18 Å) Ba–Cl bond lengths. Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1202176
- Report Number(s):
- mp-28049
- Country of Publication:
- United States
- Language:
- English
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