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Title: Materials Data on Sr4GaCN5 by Materials Project

Abstract

Sr4GaCN5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.60–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.81 Å. In the third 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 2.49–3.13 Å. In the fourth 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 2.51–3.13 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.91–1.93 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+more » and one Ga3+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Sr2+ and one C4+ atom. In the fifth N3- site, N3- is bonded to five Sr2+ and one Ga3+ atom to form a mixture of edge and corner-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 7–10°.« less

Publication Date:
Other Number(s):
mp-672334
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; Sr4GaCN5; C-Ga-N-Sr
OSTI Identifier:
1281846
DOI:
10.17188/1281846

Citation Formats

The Materials Project. Materials Data on Sr4GaCN5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281846.
The Materials Project. Materials Data on Sr4GaCN5 by Materials Project. United States. doi:10.17188/1281846.
The Materials Project. 2020. "Materials Data on Sr4GaCN5 by Materials Project". United States. doi:10.17188/1281846. https://www.osti.gov/servlets/purl/1281846. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281846,
title = {Materials Data on Sr4GaCN5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4GaCN5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.60–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.81 Å. In the third 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 2.49–3.13 Å. In the fourth 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 2.51–3.13 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.91–1.93 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Sr2+ and one C4+ atom. In the fifth N3- site, N3- is bonded to five Sr2+ and one Ga3+ atom to form a mixture of edge and corner-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 7–10°.},
doi = {10.17188/1281846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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