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

Title: Materials Data on NaCe2Se3 by Materials Project

Abstract

NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.99 Å) and four longer (3.05 Å) Na–Se bond lengths. Ce is bonded to six Se atoms to form CeSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.99 Å) and four longer (3.00 Å) Ce–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge andmore » corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.« less

Authors:
Publication Date:
Other Number(s):
mp-1221088
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaCe2Se3; Ce-Na-Se
OSTI Identifier:
1688016
DOI:
https://doi.org/10.17188/1688016

Citation Formats

The Materials Project. Materials Data on NaCe2Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688016.
The Materials Project. Materials Data on NaCe2Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1688016
The Materials Project. 2020. "Materials Data on NaCe2Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1688016. https://www.osti.gov/servlets/purl/1688016. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1688016,
title = {Materials Data on NaCe2Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.99 Å) and four longer (3.05 Å) Na–Se bond lengths. Ce is bonded to six Se atoms to form CeSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.99 Å) and four longer (3.00 Å) Ce–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},
doi = {10.17188/1688016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}