DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Fe(SiSe2)2 by Materials Project

Abstract

Fe(SiSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(SiSe2)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six Se+0.50- atoms to form FeSe6 octahedra that share corners with eight equivalent SiSiSe3 tetrahedra and edges with two equivalent FeSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.90 Å) Fe–Se bond lengths. Si is bonded to one Si and three Se+0.50- atoms to form distorted SiSiSe3 tetrahedra that share corners with four equivalent FeSe6 octahedra and corners with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 79–81°. The Si–Si bond length is 2.29 Å. There are a spread of Si–Se bond distances ranging from 2.26–2.36 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Si atom.

Authors:
Publication Date:
Other Number(s):
mp-1224746
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; Fe(SiSe2)2; Fe-Se-Si
OSTI Identifier:
1705874
DOI:
https://doi.org/10.17188/1705874

Citation Formats

The Materials Project. Materials Data on Fe(SiSe2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705874.
The Materials Project. Materials Data on Fe(SiSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705874
The Materials Project. 2019. "Materials Data on Fe(SiSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705874. https://www.osti.gov/servlets/purl/1705874. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1705874,
title = {Materials Data on Fe(SiSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(SiSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(SiSe2)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six Se+0.50- atoms to form FeSe6 octahedra that share corners with eight equivalent SiSiSe3 tetrahedra and edges with two equivalent FeSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.90 Å) Fe–Se bond lengths. Si is bonded to one Si and three Se+0.50- atoms to form distorted SiSiSe3 tetrahedra that share corners with four equivalent FeSe6 octahedra and corners with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 79–81°. The Si–Si bond length is 2.29 Å. There are a spread of Si–Se bond distances ranging from 2.26–2.36 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Si atom.},
doi = {10.17188/1705874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}