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Title: Materials Data on Sr4N3 by Materials Project

Abstract

Sr4N3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Sr4N3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. All Sr–N bond lengths are 2.49 Å. In the fourth Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sr–N bond lengths. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharingmore » octahedral tilt angles are 3°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218446
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; Sr4N3; N-Sr
OSTI Identifier:
1680396
DOI:
https://doi.org/10.17188/1680396

Citation Formats

The Materials Project. Materials Data on Sr4N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680396.
The Materials Project. Materials Data on Sr4N3 by Materials Project. United States. doi:https://doi.org/10.17188/1680396
The Materials Project. 2020. "Materials Data on Sr4N3 by Materials Project". United States. doi:https://doi.org/10.17188/1680396. https://www.osti.gov/servlets/purl/1680396. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1680396,
title = {Materials Data on Sr4N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4N3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Sr4N3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. All Sr–N bond lengths are 2.49 Å. In the fourth Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sr–N bond lengths. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1680396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}