Materials Data on CsTi2(OF)3 by Materials Project
CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (3.04 Å) and two longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to four O2- and two equivalent F1- atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two shorter (3.21 Å) and two longer (3.47 Å) Cs–O bond lengths. Both Cs–F bond lengths are 3.06 Å. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three equivalent CsO4F2 octahedra and corners with six equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There is one shorter (1.84 Å) and two longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. The F–Cs bond length is 3.06 Å. Both F–Ti bond lengths are 2.02 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ 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:
- 1679226
- Report Number(s):
- mp-1225859
- Country of Publication:
- United States
- Language:
- English
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