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(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.19 Å. There are four 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 (1.30 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 (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bondmore » geometry to two equivalent Ba2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1201946
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:
1667034
DOI:
10.17188/1667034

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(C2N3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667034.
Persson, Kristin, & Project, Materials. Materials Data on Ba(C2N3)2 by Materials Project. United States. doi:10.17188/1667034.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Ba(C2N3)2 by Materials Project". United States. doi:10.17188/1667034. https://www.osti.gov/servlets/purl/1667034. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667034,
title = {Materials Data on Ba(C2N3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.19 Å. There are four 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 (1.30 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 (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom.},
doi = {10.17188/1667034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

Dataset:

Save / Share: