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Title: Materials Data on Fe2SiS4 by Materials Project

Abstract

Fe2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight FeS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–S bond distances ranging from 2.45–2.50 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In themore » first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-627591
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; Fe2SiS4; Fe-S-Si
OSTI Identifier:
1278888
DOI:
10.17188/1278888

Citation Formats

The Materials Project. Materials Data on Fe2SiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278888.
The Materials Project. Materials Data on Fe2SiS4 by Materials Project. United States. doi:10.17188/1278888.
The Materials Project. 2020. "Materials Data on Fe2SiS4 by Materials Project". United States. doi:10.17188/1278888. https://www.osti.gov/servlets/purl/1278888. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1278888,
title = {Materials Data on Fe2SiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight FeS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–S bond distances ranging from 2.45–2.50 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.},
doi = {10.17188/1278888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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