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Title: Materials Data on Ti4FeSe8 by Materials Project

Abstract

Ti4FeSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent FeSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.53–2.61 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with two equivalent FeSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Se bond distances ranging from 2.55–2.61 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Fe–Se bond lengths are 2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to threemore » Ti+3.50+ and one Fe2+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1208241
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; Ti4FeSe8; Fe-Se-Ti
OSTI Identifier:
1714791
DOI:
https://doi.org/10.17188/1714791

Citation Formats

The Materials Project. Materials Data on Ti4FeSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714791.
The Materials Project. Materials Data on Ti4FeSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1714791
The Materials Project. 2020. "Materials Data on Ti4FeSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1714791. https://www.osti.gov/servlets/purl/1714791. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1714791,
title = {Materials Data on Ti4FeSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4FeSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent FeSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.53–2.61 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with two equivalent FeSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Se bond distances ranging from 2.55–2.61 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Fe–Se bond lengths are 2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Fe2+ atom.},
doi = {10.17188/1714791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}