Materials Data on Ti(BiO3)2 by Materials Project
Ti(BiO3)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.68 Å. Bi4+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, four equivalent Bi4+, and four equivalent O2- atoms. All O–O bond lengths are 2.70 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, two equivalent Bi4+, and one O2- 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:
- 1319333
- Report Number(s):
- mvc-14949
- Country of Publication:
- United States
- Language:
- English
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