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Title: Materials Data on Sr8Fe3N8 by Materials Project

Abstract

Sr8Fe3N8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.66–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.51–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.74–1.76 Å. In the second Fe+2.67+ site,more » Fe+2.67+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–64°. In the second N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 17–47°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 16–47°.« less

Publication Date:
Other Number(s):
mp-573523
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; Sr8Fe3N8; Fe-N-Sr
OSTI Identifier:
1276500
DOI:
10.17188/1276500

Citation Formats

The Materials Project. Materials Data on Sr8Fe3N8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276500.
The Materials Project. Materials Data on Sr8Fe3N8 by Materials Project. United States. doi:10.17188/1276500.
The Materials Project. 2020. "Materials Data on Sr8Fe3N8 by Materials Project". United States. doi:10.17188/1276500. https://www.osti.gov/servlets/purl/1276500. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1276500,
title = {Materials Data on Sr8Fe3N8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr8Fe3N8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.66–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.51–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.74–1.76 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–64°. In the second N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 17–47°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 16–47°.},
doi = {10.17188/1276500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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