Materials Data on CsTiCuOF5 by Materials Project
CsTiCuOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.10 Å) and one longer (3.37 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. Both Ti–O bond lengths are 1.88 Å. All Ti–F bond lengths are 1.95 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are two shorter (1.95 Å) and four longer (2.08 Å) Cu–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ 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:
- 1283352
- Report Number(s):
- mp-677489
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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