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Title: Materials Data on Ca5Al2(SiN4)2 by Materials Project

Abstract

Ca5Si2Al2N8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.39–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.52–3.04 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 2.40–2.74 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.97 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in amore » 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Si4+ atoms to form distorted edge-sharing NCa4Si2 octahedra. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+, two equivalent Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-866314
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; Ca5Al2(SiN4)2; Al-Ca-N-Si
OSTI Identifier:
1311555
DOI:
https://doi.org/10.17188/1311555

Citation Formats

The Materials Project. Materials Data on Ca5Al2(SiN4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311555.
The Materials Project. Materials Data on Ca5Al2(SiN4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1311555
The Materials Project. 2020. "Materials Data on Ca5Al2(SiN4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1311555. https://www.osti.gov/servlets/purl/1311555. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1311555,
title = {Materials Data on Ca5Al2(SiN4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Si2Al2N8 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.39–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.52–3.04 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 2.40–2.74 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.97 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Si4+ atoms to form distorted edge-sharing NCa4Si2 octahedra. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+, two equivalent Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1311555},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}