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

Title: Materials Data on Ce4Si2Se3O7 by Materials Project

Abstract

Ce4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Ce–Se bond lengths. There are one shorter (2.41 Å) and two longer (2.54 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.99 Å) and two longer (3.02 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.69 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.43 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to fourmore » equivalent Ce3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541460
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; Ce4Si2Se3O7; Ce-O-Se-Si
OSTI Identifier:
1265122
DOI:
https://doi.org/10.17188/1265122

Citation Formats

The Materials Project. Materials Data on Ce4Si2Se3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265122.
The Materials Project. Materials Data on Ce4Si2Se3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1265122
The Materials Project. 2020. "Materials Data on Ce4Si2Se3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1265122. https://www.osti.gov/servlets/purl/1265122. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1265122,
title = {Materials Data on Ce4Si2Se3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Ce–Se bond lengths. There are one shorter (2.41 Å) and two longer (2.54 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.99 Å) and two longer (3.02 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.69 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.43 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom.},
doi = {10.17188/1265122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}