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

Abstract

Ti(FeSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ti(FeSe2)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with two equivalent FeSe5 trigonal bipyramids, edges with two equivalent TiSe6 octahedra, and faces with four equivalent FeSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.57–2.84 Å. Fe2+ is bonded to five Se2- atoms to form FeSe5 trigonal bipyramids that share a cornercorner with one TiSe6 octahedra, corners with two equivalent FeSe5 trigonal bipyramids, edges with three equivalent FeSe5 trigonal bipyramids, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Fe–Se bond distances ranging from 2.32–2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ti4+ and three equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-675929
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:
1282890
DOI:
https://doi.org/10.17188/1282890

Citation Formats

The Materials Project. Materials Data on Ti(FeSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282890.
The Materials Project. Materials Data on Ti(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282890
The Materials Project. 2020. "Materials Data on Ti(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282890. https://www.osti.gov/servlets/purl/1282890. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1282890,
title = {Materials Data on Ti(FeSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(FeSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ti(FeSe2)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with two equivalent FeSe5 trigonal bipyramids, edges with two equivalent TiSe6 octahedra, and faces with four equivalent FeSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.57–2.84 Å. Fe2+ is bonded to five Se2- atoms to form FeSe5 trigonal bipyramids that share a cornercorner with one TiSe6 octahedra, corners with two equivalent FeSe5 trigonal bipyramids, edges with three equivalent FeSe5 trigonal bipyramids, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Fe–Se bond distances ranging from 2.32–2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ti4+ and three equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1282890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}