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Title: Materials Data on Sr3Al3N5 by Materials Project

Abstract

Sr3Al3N5 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 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.78 Å. In the second 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 2.60–2.83 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 2.51–3.22 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There aremore » a spread of Al–N bond distances ranging from 1.89–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Sr2+ and two equivalent Al3+ atoms to form distorted edge-sharing NSr4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-1029733
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; Sr3Al3N5; Al-N-Sr
OSTI Identifier:
1729158
DOI:
https://doi.org/10.17188/1729158

Citation Formats

The Materials Project. Materials Data on Sr3Al3N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729158.
The Materials Project. Materials Data on Sr3Al3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1729158
The Materials Project. 2020. "Materials Data on Sr3Al3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1729158. https://www.osti.gov/servlets/purl/1729158. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729158,
title = {Materials Data on Sr3Al3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Al3N5 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 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.78 Å. In the second 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 2.60–2.83 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 2.51–3.22 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Sr2+ and two equivalent Al3+ atoms to form distorted edge-sharing NSr4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Al3+ atoms.},
doi = {10.17188/1729158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}