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Title: Materials Data on Ce2SnSe4 by Materials Project

Abstract

Ce2SnSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.35 Å. In the second Ce3+ site, Ce3+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.88–3.04 Å. Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.29 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the second Se2- site, Se2- is bonded to three Ce3+ and one Sn2+ atom to form distorted SeCe3Sn trigonal pyramids that share corners with three equivalent SeCe4Sn2 octahedra, corners with two equivalent SeCe3Sn trigonal pyramids, and edges with three equivalent SeCe4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–41°. In the third Se2- site, Se2- is bonded to four Ce3+ and two equivalent Sn2+ atoms to form distorted SeCe4Sn2 octahedra that share corners with threemore » equivalent SeCe3Sn trigonal pyramids, edges with four equivalent SeCe4Sn2 octahedra, and edges with three equivalent SeCe3Sn trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Sn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1006368
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; Ce2SnSe4; Ce-Se-Sn
OSTI Identifier:
1317190
DOI:
https://doi.org/10.17188/1317190

Citation Formats

The Materials Project. Materials Data on Ce2SnSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317190.
The Materials Project. Materials Data on Ce2SnSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1317190
The Materials Project. 2020. "Materials Data on Ce2SnSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1317190. https://www.osti.gov/servlets/purl/1317190. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1317190,
title = {Materials Data on Ce2SnSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2SnSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.35 Å. In the second Ce3+ site, Ce3+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.88–3.04 Å. Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.29 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms. In the second Se2- site, Se2- is bonded to three Ce3+ and one Sn2+ atom to form distorted SeCe3Sn trigonal pyramids that share corners with three equivalent SeCe4Sn2 octahedra, corners with two equivalent SeCe3Sn trigonal pyramids, and edges with three equivalent SeCe4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–41°. In the third Se2- site, Se2- is bonded to four Ce3+ and two equivalent Sn2+ atoms to form distorted SeCe4Sn2 octahedra that share corners with three equivalent SeCe3Sn trigonal pyramids, edges with four equivalent SeCe4Sn2 octahedra, and edges with three equivalent SeCe3Sn trigonal pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Sn2+ atoms.},
doi = {10.17188/1317190},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}