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

Title: Materials Data on Ce2CN3Cl by Materials Project

Abstract

Ce2CN3Cl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to four N3- and four equivalent Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.58 Å) Ce–N bond lengths. All Ce–Cl bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to six N3- and one Cl1- atom. There are two shorter (2.32 Å) and four longer (2.59 Å) Ce–N bond lengths. The Ce–Cl bond length is 3.22 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one C4+ atom. In the second N3- site, N3- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing NCe4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Ce3+ atoms.

Publication Date:
Other Number(s):
mp-1213870
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; Ce2CN3Cl; C-Ce-Cl-N
OSTI Identifier:
1753908
DOI:
https://doi.org/10.17188/1753908

Citation Formats

The Materials Project. Materials Data on Ce2CN3Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753908.
The Materials Project. Materials Data on Ce2CN3Cl by Materials Project. United States. doi:https://doi.org/10.17188/1753908
The Materials Project. 2020. "Materials Data on Ce2CN3Cl by Materials Project". United States. doi:https://doi.org/10.17188/1753908. https://www.osti.gov/servlets/purl/1753908. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753908,
title = {Materials Data on Ce2CN3Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2CN3Cl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to four N3- and four equivalent Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.58 Å) Ce–N bond lengths. All Ce–Cl bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to six N3- and one Cl1- atom. There are two shorter (2.32 Å) and four longer (2.59 Å) Ce–N bond lengths. The Ce–Cl bond length is 3.22 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one C4+ atom. In the second N3- site, N3- is bonded to four Ce3+ atoms to form a mixture of corner and edge-sharing NCe4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Ce3+ atoms.},
doi = {10.17188/1753908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}