Materials Data on Cs2CaF4 by Materials Project
Cs2CaF4 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 3.00–3.23 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.28 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing FCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1191041
- Report Number(s):
- mp-15157
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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