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Title: Materials Data on Y(FeS2)2 by Materials Project

Abstract

Y(FeS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent FeS6 octahedra. All Y–S bond lengths are 2.68 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent YS6 octahedra and corners with six equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent YS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Y3+ and three Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangularmore » see-saw-like geometry to two equivalent Y3+ and two Fe+2.50+ atoms.« less

Publication Date:
Other Number(s):
mvc-16593
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; Y(FeS2)2; Fe-S-Y
OSTI Identifier:
1319890
DOI:
10.17188/1319890

Citation Formats

The Materials Project. Materials Data on Y(FeS2)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319890.
The Materials Project. Materials Data on Y(FeS2)2 by Materials Project. United States. doi:10.17188/1319890.
The Materials Project. 2014. "Materials Data on Y(FeS2)2 by Materials Project". United States. doi:10.17188/1319890. https://www.osti.gov/servlets/purl/1319890. Pub date:Sun Sep 07 00:00:00 EDT 2014
@article{osti_1319890,
title = {Materials Data on Y(FeS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Y(FeS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent FeS6 octahedra. All Y–S bond lengths are 2.68 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent YS6 octahedra and corners with six equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent YS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Y3+ and three Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Y3+ and two Fe+2.50+ atoms.},
doi = {10.17188/1319890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}

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