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Title: Materials Data on Ca6Al2NF by Materials Project

Abstract

Ca6Al2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Al, one N, and one F atom. All Ca–Al bond lengths are 3.49 Å. The Ca–N bond length is 2.37 Å. The Ca–F bond length is 2.56 Å. Al is bonded to twelve equivalent Ca atoms to form AlCa12 cuboctahedra that share corners with twelve equivalent AlCa12 cuboctahedra, faces with six equivalent AlCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent FCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent FCa6 octahedra and faces with eight equivalent AlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ca atoms to form FCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-989399
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; Ca6Al2NF; Al-Ca-F-N
OSTI Identifier:
1316791
DOI:
https://doi.org/10.17188/1316791

Citation Formats

The Materials Project. Materials Data on Ca6Al2NF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316791.
The Materials Project. Materials Data on Ca6Al2NF by Materials Project. United States. doi:https://doi.org/10.17188/1316791
The Materials Project. 2020. "Materials Data on Ca6Al2NF by Materials Project". United States. doi:https://doi.org/10.17188/1316791. https://www.osti.gov/servlets/purl/1316791. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316791,
title = {Materials Data on Ca6Al2NF by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6Al2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Al, one N, and one F atom. All Ca–Al bond lengths are 3.49 Å. The Ca–N bond length is 2.37 Å. The Ca–F bond length is 2.56 Å. Al is bonded to twelve equivalent Ca atoms to form AlCa12 cuboctahedra that share corners with twelve equivalent AlCa12 cuboctahedra, faces with six equivalent AlCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent FCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent FCa6 octahedra and faces with eight equivalent AlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ca atoms to form FCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1316791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}