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Title: Materials Data on Ca3(AlN2)2 by Materials Project

Abstract

Ca3(AlN2)2 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 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–3.13 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–1.95 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 1.83–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of distorted edge andmore » corner-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four Ca2+ and three Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing NCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-570505
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; Ca3(AlN2)2; Al-Ca-N
OSTI Identifier:
1275747
DOI:
10.17188/1275747

Citation Formats

The Materials Project. Materials Data on Ca3(AlN2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275747.
The Materials Project. Materials Data on Ca3(AlN2)2 by Materials Project. United States. doi:10.17188/1275747.
The Materials Project. 2020. "Materials Data on Ca3(AlN2)2 by Materials Project". United States. doi:10.17188/1275747. https://www.osti.gov/servlets/purl/1275747. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1275747,
title = {Materials Data on Ca3(AlN2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3(AlN2)2 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 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–3.13 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–1.95 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 1.83–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four Ca2+ and three Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing NCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two Al3+ atoms.},
doi = {10.17188/1275747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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