Materials Data on TiI3 by Materials Project
TiI3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two TiI3 ribbons oriented in the (1, 0, 0) direction. Ti3+ is bonded to six I1- atoms to form face-sharing TiI6 octahedra. There are a spread of Ti–I bond distances ranging from 2.75–2.87 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ 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:
- 1199375
- Report Number(s):
- mp-23264
- Country of Publication:
- United States
- Language:
- English
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