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Title: Materials Data on Cs2SrN12 by Materials Project

Abstract

Cs2SrN12 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to sixteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.19–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.17–3.39 Å. Sr2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.91 Å. There are thirteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Sr2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to twomore » equivalent Cs1+ and two N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two equivalent N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent Sr2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Cs1+ and two equivalent N+0.33- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-621930
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; Cs2SrN12; Cs-N-Sr
OSTI Identifier:
1278069
DOI:
10.17188/1278069

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2SrN12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278069.
Persson, Kristin, & Project, Materials. Materials Data on Cs2SrN12 by Materials Project. United States. doi:10.17188/1278069.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2SrN12 by Materials Project". United States. doi:10.17188/1278069. https://www.osti.gov/servlets/purl/1278069. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1278069,
title = {Materials Data on Cs2SrN12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2SrN12 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to sixteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.19–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.17–3.39 Å. Sr2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.91 Å. There are thirteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Sr2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two equivalent Cs1+ and two N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to three Cs1+, one Sr2+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two equivalent N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent Sr2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Cs1+ and two equivalent N+0.33- atoms.},
doi = {10.17188/1278069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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