skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba(C2N3)2 by Materials Project

Abstract

Ba(CN2)2(CN)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four CN clusters and one Ba(CN2)2 framework. In each CN cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the Ba(CN2)2 framework, Ba2+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–2.89 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in amore » linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ba2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. The N–N bond length is 1.23 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N3- atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669448
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; Ba(C2N3)2; Ba-C-N
OSTI Identifier:
1281628
DOI:
10.17188/1281628

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(C2N3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281628.
Persson, Kristin, & Project, Materials. Materials Data on Ba(C2N3)2 by Materials Project. United States. doi:10.17188/1281628.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(C2N3)2 by Materials Project". United States. doi:10.17188/1281628. https://www.osti.gov/servlets/purl/1281628. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281628,
title = {Materials Data on Ba(C2N3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba(CN2)2(CN)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four CN clusters and one Ba(CN2)2 framework. In each CN cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the Ba(CN2)2 framework, Ba2+ is bonded in a distorted pentagonal planar geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.78–2.89 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ba2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. The N–N bond length is 1.23 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one N3- atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one C4+ atom.},
doi = {10.17188/1281628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: