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

Title: Materials Data on Ce3Se3N by Materials Project

Abstract

Ce3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing CeSe5N octahedra. The Ce–N bond length is 2.26 Å. There are a spread of Ce–Se bond distances ranging from 2.95–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Ce–N bond length is 2.35 Å. There are a spread of Ce–Se bond distances ranging from 2.97–3.20 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Ce–N bond lengths are 2.40 Å. There are a spread of Ce–Se bond distances ranging from 2.99–3.21 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent SeCe6 octahedra, corners with two equivalent SeCe5 square pyramids, corners with two equivalent NCe4 tetrahedra, edges with two equivalent SeCe6 octahedra, and edges with three equivalent SeCe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–42°. There are three inequivalent Se2- sites. In the first Se2- site,more » Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 square pyramids that share corners with five equivalent SeCe6 octahedra, corners with two equivalent NCe4 tetrahedra, an edgeedge with one SeCe6 octahedra, edges with four equivalent SeCe5 square pyramids, and edges with three equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. In the second Se2- site, Se2- is bonded to six Ce3+ atoms to form distorted SeCe6 octahedra that share corners with five equivalent SeCe5 square pyramids, corners with three equivalent NCe4 tetrahedra, edges with four equivalent SeCe6 octahedra, an edgeedge with one SeCe5 square pyramid, and edges with two equivalent NCe4 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.« less

Publication Date:
Other Number(s):
mp-1193362
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; Ce3Se3N; Ce-N-Se
OSTI Identifier:
1676851
DOI:
https://doi.org/10.17188/1676851

Citation Formats

The Materials Project. Materials Data on Ce3Se3N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676851.
The Materials Project. Materials Data on Ce3Se3N by Materials Project. United States. doi:https://doi.org/10.17188/1676851
The Materials Project. 2019. "Materials Data on Ce3Se3N by Materials Project". United States. doi:https://doi.org/10.17188/1676851. https://www.osti.gov/servlets/purl/1676851. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1676851,
title = {Materials Data on Ce3Se3N by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing CeSe5N octahedra. The Ce–N bond length is 2.26 Å. There are a spread of Ce–Se bond distances ranging from 2.95–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Ce–N bond length is 2.35 Å. There are a spread of Ce–Se bond distances ranging from 2.97–3.20 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Ce–N bond lengths are 2.40 Å. There are a spread of Ce–Se bond distances ranging from 2.99–3.21 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent SeCe6 octahedra, corners with two equivalent SeCe5 square pyramids, corners with two equivalent NCe4 tetrahedra, edges with two equivalent SeCe6 octahedra, and edges with three equivalent SeCe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–42°. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce3+ atoms to form distorted SeCe5 square pyramids that share corners with five equivalent SeCe6 octahedra, corners with two equivalent NCe4 tetrahedra, an edgeedge with one SeCe6 octahedra, edges with four equivalent SeCe5 square pyramids, and edges with three equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. In the second Se2- site, Se2- is bonded to six Ce3+ atoms to form distorted SeCe6 octahedra that share corners with five equivalent SeCe5 square pyramids, corners with three equivalent NCe4 tetrahedra, edges with four equivalent SeCe6 octahedra, an edgeedge with one SeCe5 square pyramid, and edges with two equivalent NCe4 tetrahedra. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.},
doi = {10.17188/1676851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}