Materials Data on Cs2IBrCl6 by Materials Project
Cs2ICl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Cs2ICl6 framework. In the Cs2ICl6 framework, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent ICl6 octahedra. All Cs–Cl bond lengths are 4.03 Å. I1- is bonded to six equivalent Cl1- atoms to form ICl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All I–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I1- atom.
- 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:
- 1316984
- Report Number(s):
- mp-992141
- Country of Publication:
- United States
- Language:
- English
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