Materials Data on CsAu(IO3)4 by Materials Project

Dataset · Thu Jul 19 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1724949· OSTI ID:1724949

CsAu(O3I)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.65 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.65 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 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 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: 1724949
• Report Number(s): mp-1105854
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Cs-I-O
CsAu(IO3)4
crystal structure