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Title: Materials Data on Ti2FeSe4 by Materials Project

Abstract

Ti2FeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.65 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.51 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTi3Fe2 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.

Publication Date:
Other Number(s):
mp-5090
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; Ti2FeSe4; Fe-Se-Ti
OSTI Identifier:
1262801
DOI:
https://doi.org/10.17188/1262801

Citation Formats

The Materials Project. Materials Data on Ti2FeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262801.
The Materials Project. Materials Data on Ti2FeSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1262801
The Materials Project. 2020. "Materials Data on Ti2FeSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1262801. https://www.osti.gov/servlets/purl/1262801. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262801,
title = {Materials Data on Ti2FeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2FeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.65 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.51 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTi3Fe2 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.},
doi = {10.17188/1262801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}