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Title: Materials Data on Ti(FeSe2)2 by Materials Project

Abstract

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.

Publication Date:
Other Number(s):
mp-1101116
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti(FeSe2)2; Fe-Se-Ti
OSTI Identifier:
1666465
DOI:
https://doi.org/10.17188/1666465

Citation Formats

The Materials Project. Materials Data on Ti(FeSe2)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1666465.
The Materials Project. Materials Data on Ti(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1666465
The Materials Project. 2018. "Materials Data on Ti(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1666465. https://www.osti.gov/servlets/purl/1666465. Pub date:Tue Jul 17 00:00:00 EDT 2018
@article{osti_1666465,
title = {Materials Data on Ti(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1666465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}