Materials Data on AgAu(IO3)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1726320· OSTI ID:1726320

AuAg(O3I)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are one shorter (2.02 Å) and three longer (2.03 Å) Au–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Au3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.93 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Au3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.92 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 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 1.89 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.61 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.51 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.81 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three 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: 1726320
• Report Number(s): mp-1229194
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Au-I-O
AgAu(IO3)4
crystal structure