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Title: Materials Data on Y4CI5 by Materials Project

Abstract

Y4CI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to one C and five I atoms. The Y–C bond length is 2.40 Å. There are a spread of Y–I bond distances ranging from 3.06–3.88 Å. In the second Y site, Y is bonded to two equivalent C and four I atoms to form a mixture of distorted edge and corner-sharing YC2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–C bond lengths are 2.57 Å. There are a spread of Y–I bond distances ranging from 3.13–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms.

Authors:
Publication Date:
Other Number(s):
mp-23382
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; Y4CI5; C-I-Y
OSTI Identifier:
1199468
DOI:
https://doi.org/10.17188/1199468

Citation Formats

The Materials Project. Materials Data on Y4CI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199468.
The Materials Project. Materials Data on Y4CI5 by Materials Project. United States. doi:https://doi.org/10.17188/1199468
The Materials Project. 2020. "Materials Data on Y4CI5 by Materials Project". United States. doi:https://doi.org/10.17188/1199468. https://www.osti.gov/servlets/purl/1199468. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199468,
title = {Materials Data on Y4CI5 by Materials Project},
author = {The Materials Project},
abstractNote = {Y4CI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to one C and five I atoms. The Y–C bond length is 2.40 Å. There are a spread of Y–I bond distances ranging from 3.06–3.88 Å. In the second Y site, Y is bonded to two equivalent C and four I atoms to form a mixture of distorted edge and corner-sharing YC2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–C bond lengths are 2.57 Å. There are a spread of Y–I bond distances ranging from 3.13–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms.},
doi = {10.17188/1199468},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}