Materials Data on Ti(FeSe2)2 by Materials Project
Ti(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded to five Se2- atoms to form corner-sharing TiSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.51–2.65 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to one Fe2+ and five Se2- atoms. The Fe–Fe bond length is 2.42 Å. There are a spread of Fe–Se bond distances ranging from 2.33–2.59 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one Fe2+ and five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.44–2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and two Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and two Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe2+ 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:
- 1666465
- Report Number(s):
- mp-1101116
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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