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Title: Materials Data on Ca3AlN3 by Materials Project

Abstract

Ca3AlN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.83 Å. Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and one Al3+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six Ca2+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29596
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; Ca3AlN3; Al-Ca-N
OSTI Identifier:
1204045
DOI:
https://doi.org/10.17188/1204045

Citation Formats

The Materials Project. Materials Data on Ca3AlN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204045.
The Materials Project. Materials Data on Ca3AlN3 by Materials Project. United States. doi:https://doi.org/10.17188/1204045
The Materials Project. 2020. "Materials Data on Ca3AlN3 by Materials Project". United States. doi:https://doi.org/10.17188/1204045. https://www.osti.gov/servlets/purl/1204045. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204045,
title = {Materials Data on Ca3AlN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3AlN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.83 Å. Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and one Al3+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six Ca2+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1204045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}