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Title: Materials Data on CdN6 by Materials Project

Abstract

CdN6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–N bond distances ranging from 2.36–2.40 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cd2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom.

Publication Date:
Other Number(s):
mp-570471
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; CdN6; Cd-N
OSTI Identifier:
1275725
DOI:
10.17188/1275725

Citation Formats

The Materials Project. Materials Data on CdN6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275725.
The Materials Project. Materials Data on CdN6 by Materials Project. United States. doi:10.17188/1275725.
The Materials Project. 2020. "Materials Data on CdN6 by Materials Project". United States. doi:10.17188/1275725. https://www.osti.gov/servlets/purl/1275725. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1275725,
title = {Materials Data on CdN6 by Materials Project},
author = {The Materials Project},
abstractNote = {CdN6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–N bond distances ranging from 2.36–2.40 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cd2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom.},
doi = {10.17188/1275725},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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