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Title: Materials Data on Ca4I6O by Materials Project

Abstract

Ca4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ca–O bond length is 2.31 Å. There are a spread of Ca–I bond distances ranging from 3.17–3.51 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ca–O bond length is 2.25 Å. There are three shorter (3.32 Å) and three longer (3.53 Å) Ca–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-755949
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; Ca4I6O; Ca-I-O
OSTI Identifier:
1290276
DOI:
https://doi.org/10.17188/1290276

Citation Formats

The Materials Project. Materials Data on Ca4I6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290276.
The Materials Project. Materials Data on Ca4I6O by Materials Project. United States. doi:https://doi.org/10.17188/1290276
The Materials Project. 2020. "Materials Data on Ca4I6O by Materials Project". United States. doi:https://doi.org/10.17188/1290276. https://www.osti.gov/servlets/purl/1290276. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290276,
title = {Materials Data on Ca4I6O by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ca–O bond length is 2.31 Å. There are a spread of Ca–I bond distances ranging from 3.17–3.51 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ca–O bond length is 2.25 Å. There are three shorter (3.32 Å) and three longer (3.53 Å) Ca–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},
doi = {10.17188/1290276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}