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Title: Materials Data on Ca3Al3N5 by Materials Project

Abstract

Ca3Al3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.94 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There aremore » a spread of Al–N bond distances ranging from 1.87–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two equivalent Al3+ atoms to form distorted edge-sharing NCa4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Ca2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1029921
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; Ca3Al3N5; Al-Ca-N
OSTI Identifier:
1744582
DOI:
https://doi.org/10.17188/1744582

Citation Formats

The Materials Project. Materials Data on Ca3Al3N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744582.
The Materials Project. Materials Data on Ca3Al3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1744582
The Materials Project. 2020. "Materials Data on Ca3Al3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1744582. https://www.osti.gov/servlets/purl/1744582. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744582,
title = {Materials Data on Ca3Al3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Al3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.94 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two equivalent Al3+ atoms to form distorted edge-sharing NCa4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Ca2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms.},
doi = {10.17188/1744582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}