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Materials Data on AgIO3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1201603· OSTI ID:1201603
AgIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.86–2.83 Å. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1201603
Report Number(s):
mp-27384
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ag-I-O
AgIO3
crystal structure