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Title: Materials Data on Ce3Zn22 by Materials Project

Abstract

Ce3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.10–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with fifteen ZnCe2Zn10 cuboctahedra, edges with four ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.91 Å. In the second Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCe3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with nineteen ZnCe2Zn10 cuboctahedra, edges with two equivalentmore » ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with eighteen ZnCe2Zn10 cuboctahedra, edges with eight ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and nine Zn atoms. Both Zn–Zn bond lengths are 2.80 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-698212
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; Ce3Zn22; Ce-Zn
OSTI Identifier:
1285303
DOI:
https://doi.org/10.17188/1285303

Citation Formats

The Materials Project. Materials Data on Ce3Zn22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285303.
The Materials Project. Materials Data on Ce3Zn22 by Materials Project. United States. doi:https://doi.org/10.17188/1285303
The Materials Project. 2020. "Materials Data on Ce3Zn22 by Materials Project". United States. doi:https://doi.org/10.17188/1285303. https://www.osti.gov/servlets/purl/1285303. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285303,
title = {Materials Data on Ce3Zn22 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3Zn22 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.10–3.66 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.14–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with fifteen ZnCe2Zn10 cuboctahedra, edges with four ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.91 Å. In the second Zn site, Zn is bonded to three Ce and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCe3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.77 Å. In the third Zn site, Zn is bonded to two Ce and ten Zn atoms to form distorted ZnCe2Zn10 cuboctahedra that share corners with nineteen ZnCe2Zn10 cuboctahedra, edges with two equivalent ZnCe3Zn9 cuboctahedra, and faces with twenty ZnCe2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fourth Zn site, Zn is bonded to two equivalent Ce and ten Zn atoms to form ZnCe2Zn10 cuboctahedra that share corners with eighteen ZnCe2Zn10 cuboctahedra, edges with eight ZnCe3Zn9 cuboctahedra, and faces with eighteen ZnCe2Zn10 cuboctahedra. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and nine Zn atoms. Both Zn–Zn bond lengths are 2.80 Å.},
doi = {10.17188/1285303},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}