Materials Data on AgI3O8 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1683268· OSTI ID:1683268

AgO8I3 crystallizes in the orthorhombic Pnc2 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 2.52–2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.88 Å. There are eight inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.75 Å) O–I bond lengths. In the third 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 (2.07 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 1.84–2.82 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 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.75 Å) O–I bond lengths. In the seventh 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 eighth 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 1.84–2.80 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 4-coordinate geometry to four 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: 1683268
• Report Number(s): mp-1195485
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-I-O
AgI3O8
crystal structure