Materials Data on Cs2HgF4 by Materials Project
Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.37 Å. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.38 Å) Hg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of corner, edge, and face-sharing FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to five equivalent Cs1+ and one Hg2+ atom to form distorted FCs5Hg octahedra that share corners with seventeen FCs4Hg2 octahedra, edges with eight equivalent FCs5Hg octahedra, and faces with four equivalent FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
- 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:
- 1312868
- Report Number(s):
- mp-8963
- Country of Publication:
- United States
- Language:
- English
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