Materials Data on Ti(BiO3)2 by Materials Project
TiBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one TiBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the TiBiO4 sheet, Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.58 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.65 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and four equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OTiBi4 square pyramids.
- 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:
- 1318027
- Report Number(s):
- mvc-10862
- Country of Publication:
- United States
- Language:
- English
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