Materials Data on K2Au(IO3)5 by Materials Project

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

DOI:https://doi.org/10.17188/1730408· OSTI ID:1730408

K2Au(O3I)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.24 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Au–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.66 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.57 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.85 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.74 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.67 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six 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: 1730408
• Report Number(s): mp-1195201
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-I-K-O
K2Au(IO3)5
crystal structure