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Title: Materials Data on Er2Zn17 by Materials Project

Abstract

Er2Zn17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.11–3.43 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.02–3.39 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Er and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.03 Å. In the second Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form ZnEr2Zn10 cuboctahedra that share corners with fourteen ZnEr2Zn10 cuboctahedra, edges with six ZnEr3Zn9 cuboctahedra, and faces with ten ZnEr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.64 Å. In the third Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form ZnEr2Zn10 cuboctahedra that share corners with fourteen ZnEr2Zn10 cuboctahedra, edges with six ZnEr3Zn9 cuboctahedra, and faces with ten ZnEr2Zn10 cuboctahedra. Theremore » are four shorter (2.59 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Er and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Er and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Er and ten Zn atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to three Er and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnEr3Zn9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.53 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded to three Er and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnEr3Zn9 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1200103
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; Er2Zn17; Er-Zn
OSTI Identifier:
1708614
DOI:
https://doi.org/10.17188/1708614

Citation Formats

The Materials Project. Materials Data on Er2Zn17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708614.
The Materials Project. Materials Data on Er2Zn17 by Materials Project. United States. doi:https://doi.org/10.17188/1708614
The Materials Project. 2019. "Materials Data on Er2Zn17 by Materials Project". United States. doi:https://doi.org/10.17188/1708614. https://www.osti.gov/servlets/purl/1708614. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708614,
title = {Materials Data on Er2Zn17 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Zn17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.11–3.43 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.02–3.39 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Er and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–3.03 Å. In the second Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form ZnEr2Zn10 cuboctahedra that share corners with fourteen ZnEr2Zn10 cuboctahedra, edges with six ZnEr3Zn9 cuboctahedra, and faces with ten ZnEr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.64 Å. In the third Zn site, Zn is bonded to two equivalent Er and ten Zn atoms to form ZnEr2Zn10 cuboctahedra that share corners with fourteen ZnEr2Zn10 cuboctahedra, edges with six ZnEr3Zn9 cuboctahedra, and faces with ten ZnEr2Zn10 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Er and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Er and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.77 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Er and ten Zn atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to three Er and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnEr3Zn9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.53 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded to three Er and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnEr3Zn9 cuboctahedra.},
doi = {10.17188/1708614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}