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Title: Materials Data on Cs3IO by Materials Project

Abstract

Cs3OI crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four equivalent I1- atoms. Both Cs–O bond lengths are 2.86 Å. There are two shorter (4.17 Å) and two longer (4.51 Å) Cs–I bond lengths. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent ICs12 cuboctahedra, faces with six equivalent ICs12 cuboctahedra, and faces with two equivalent OCs6 octahedra. I1- is bonded to twelve equivalent Cs1+ atoms to form distorted ICs12 cuboctahedra that share corners with six equivalent ICs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent ICs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 15°.

Authors:
Publication Date:
Other Number(s):
mp-1206444
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; Cs3IO; Cs-I-O
OSTI Identifier:
1733427
DOI:
https://doi.org/10.17188/1733427

Citation Formats

The Materials Project. Materials Data on Cs3IO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733427.
The Materials Project. Materials Data on Cs3IO by Materials Project. United States. doi:https://doi.org/10.17188/1733427
The Materials Project. 2020. "Materials Data on Cs3IO by Materials Project". United States. doi:https://doi.org/10.17188/1733427. https://www.osti.gov/servlets/purl/1733427. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1733427,
title = {Materials Data on Cs3IO by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3OI crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four equivalent I1- atoms. Both Cs–O bond lengths are 2.86 Å. There are two shorter (4.17 Å) and two longer (4.51 Å) Cs–I bond lengths. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent ICs12 cuboctahedra, faces with six equivalent ICs12 cuboctahedra, and faces with two equivalent OCs6 octahedra. I1- is bonded to twelve equivalent Cs1+ atoms to form distorted ICs12 cuboctahedra that share corners with six equivalent ICs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent ICs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 15°.},
doi = {10.17188/1733427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}