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Title: Materials Data on AgI3O8 by Materials Project

Abstract

AgO8I3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.91 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.86 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.74 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.09 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to threemore » I5+ atoms. There are a spread of O–I bond distances ranging from 1.84–2.81 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.74 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.98 Å) and one longer (2.08 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.« less

Publication Date:
Other Number(s):
mp-1194592
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AgI3O8; Ag-I-O
OSTI Identifier:
1740470
DOI:
https://doi.org/10.17188/1740470

Citation Formats

The Materials Project. Materials Data on AgI3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740470.
The Materials Project. Materials Data on AgI3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1740470
The Materials Project. 2020. "Materials Data on AgI3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1740470. https://www.osti.gov/servlets/purl/1740470. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1740470,
title = {Materials Data on AgI3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {AgO8I3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.47 Å) and two longer (2.91 Å) Ag–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.86 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.74 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.97 Å) and one longer (2.09 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.84–2.81 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.74 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.98 Å) and one longer (2.08 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.85–2.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.},
doi = {10.17188/1740470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}