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Title: Materials Data on Sr3Ga3N5 by Materials Project

Abstract

Sr3Ga3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.70 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 2.55–3.12 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There aremore » a spread of Ga–N bond distances ranging from 1.94–2.06 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Ga3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fifth N3- site, N3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form edge-sharing NSr4Ga2 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-570971
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; Sr3Ga3N5; Ga-N-Sr
OSTI Identifier:
1276030
DOI:
https://doi.org/10.17188/1276030

Citation Formats

The Materials Project. Materials Data on Sr3Ga3N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276030.
The Materials Project. Materials Data on Sr3Ga3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1276030
The Materials Project. 2020. "Materials Data on Sr3Ga3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1276030. https://www.osti.gov/servlets/purl/1276030. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1276030,
title = {Materials Data on Sr3Ga3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Ga3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.70 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 2.55–3.12 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.06 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Ga3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fifth N3- site, N3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form edge-sharing NSr4Ga2 octahedra.},
doi = {10.17188/1276030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}