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

Abstract

Ti(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ti–Se bond distances ranging from 2.44–2.74 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TiSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–Se bond distances ranging from 2.44–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are amore » spread of Fe–Se bond distances ranging from 2.41–2.59 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 5-coordinate geometry to one Ti4+ and four Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1217350
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti(FeSe2)2; Fe-Se-Ti
OSTI Identifier:
1720069
DOI:
https://doi.org/10.17188/1720069

Citation Formats

The Materials Project. Materials Data on Ti(FeSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1720069.
The Materials Project. Materials Data on Ti(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1720069
The Materials Project. 2020. "Materials Data on Ti(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1720069. https://www.osti.gov/servlets/purl/1720069. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1720069,
title = {Materials Data on Ti(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent TiSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ti–Se bond distances ranging from 2.44–2.74 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TiSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–Se bond distances ranging from 2.44–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–Se bond distances ranging from 2.41–2.59 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 5-coordinate geometry to one Ti4+ and four Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent 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 = {10.17188/1720069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}