Materials Data on KAuI3 by Materials Project
KAuI3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.72–4.00 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.62–3.69 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au2+ atom. In the second I1- site, I1- is bonded to three equivalent K1+ and two Au2+ atoms to form distorted corner-sharing IK3Au2 square pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Au2+ atoms.