Materials Data on CaHBr by Materials Project
CaHBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaHBr sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent H1- and four equivalent Br1- atoms. All Ca–H bond lengths are 2.32 Å. All Ca–Br bond lengths are 3.04 Å. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ 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:
- 1200087
- Report Number(s):
- mp-24422
- Country of Publication:
- United States
- Language:
- English
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