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Title: Materials Data on Sr2ReN3 by Materials Project

Abstract

Sr2ReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven N3- atoms to form distorted SrN7 pentagonal bipyramids that share corners with four equivalent SrN7 pentagonal bipyramids, a cornercorner with one ReN4 tetrahedra, edges with three equivalent SrN7 pentagonal bipyramids, and edges with four equivalent ReN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.79 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one SrN7 pentagonal bipyramid, corners with two equivalent ReN4 tetrahedra, and edges with four equivalent SrN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.87–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with four equivalent NSr5Re octahedra and edges with seven NSr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 23–64°.more » In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with six equivalent NSr5Re octahedra, edges with three equivalent NSr4Re2 octahedra, and faces with two equivalent NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 36–60°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Re5+ atom. In the fourth N3- site, N3- is bonded to five Sr2+ and one Re5+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 18–64°.« less

Publication Date:
Other Number(s):
mp-1029872
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; Sr2ReN3; N-Re-Sr
OSTI Identifier:
1694869
DOI:
https://doi.org/10.17188/1694869

Citation Formats

The Materials Project. Materials Data on Sr2ReN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694869.
The Materials Project. Materials Data on Sr2ReN3 by Materials Project. United States. doi:https://doi.org/10.17188/1694869
The Materials Project. 2020. "Materials Data on Sr2ReN3 by Materials Project". United States. doi:https://doi.org/10.17188/1694869. https://www.osti.gov/servlets/purl/1694869. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694869,
title = {Materials Data on Sr2ReN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2ReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven N3- atoms to form distorted SrN7 pentagonal bipyramids that share corners with four equivalent SrN7 pentagonal bipyramids, a cornercorner with one ReN4 tetrahedra, edges with three equivalent SrN7 pentagonal bipyramids, and edges with four equivalent ReN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.79 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one SrN7 pentagonal bipyramid, corners with two equivalent ReN4 tetrahedra, and edges with four equivalent SrN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.87–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with four equivalent NSr5Re octahedra and edges with seven NSr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with six equivalent NSr5Re octahedra, edges with three equivalent NSr4Re2 octahedra, and faces with two equivalent NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 36–60°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Re5+ atom. In the fourth N3- site, N3- is bonded to five Sr2+ and one Re5+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 18–64°.},
doi = {10.17188/1694869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}