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Title: Materials Data on Ca(ZnN)2 by Materials Project

Abstract

Ca(ZnN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent ZnN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZnN4 tetrahedra. All Ca–N bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent ZnN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.10 Å) and one longer (2.30 Å) Zn–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Zn2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1029258
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; Ca(ZnN)2; Ca-N-Zn
OSTI Identifier:
1679399
DOI:
https://doi.org/10.17188/1679399

Citation Formats

The Materials Project. Materials Data on Ca(ZnN)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679399.
The Materials Project. Materials Data on Ca(ZnN)2 by Materials Project. United States. doi:https://doi.org/10.17188/1679399
The Materials Project. 2020. "Materials Data on Ca(ZnN)2 by Materials Project". United States. doi:https://doi.org/10.17188/1679399. https://www.osti.gov/servlets/purl/1679399. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1679399,
title = {Materials Data on Ca(ZnN)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(ZnN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent ZnN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZnN4 tetrahedra. All Ca–N bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent ZnN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.10 Å) and one longer (2.30 Å) Zn–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Zn2+ atoms.},
doi = {10.17188/1679399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}