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Title: Materials Data on Sr5(SiN3)2 by Materials Project

Abstract

Sr5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.85 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.49–2.63 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+more » and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°. In the third N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°.« less

Publication Date:
Other Number(s):
mp-1029868
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; Sr5(SiN3)2; N-Si-Sr
OSTI Identifier:
1652103
DOI:
https://doi.org/10.17188/1652103

Citation Formats

The Materials Project. Materials Data on Sr5(SiN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652103.
The Materials Project. Materials Data on Sr5(SiN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652103
The Materials Project. 2020. "Materials Data on Sr5(SiN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652103. https://www.osti.gov/servlets/purl/1652103. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1652103,
title = {Materials Data on Sr5(SiN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.85 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.49–2.63 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°. In the third N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°.},
doi = {10.17188/1652103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}