Materials Data on CsAu(IO3)4 by Materials Project

Abstract

CsAu(O3I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Au–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.42 Å) O–I bond lengths. In the second 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 1.80 Å. In the third 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 1.94 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.96 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.81 Å) and one longer (2.59 Å) O–I bond lengths. In the eleventh 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 twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, 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 square pyramidal geometry to five 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 5-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.