Materials Data on BaBrCl by Materials Project
BaBrCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Ba–Br bond lengths are 3.30 Å. All Ba–Cl bond lengths are 3.30 Å. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with twelve equivalent BrBa4 tetrahedra, and edges with six equivalent ClBa4 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with twelve equivalent ClBa4 tetrahedra, and edges with six equivalent BrBa4 tetrahedra.
- 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:
- 1701222
- Report Number(s):
- mp-1100395
- Country of Publication:
- United States
- Language:
- English
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