Materials Data on ScIO by Materials Project

Abstract

ScOI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ScOI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four O2- and three I1- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Sc–O bond lengths. There are one shorter (2.91 Å) and two longer (3.29 Å) Sc–I bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.93 Å) and two longer (3.27 Å) Sc–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.34 Å. In the second O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Sc3+ and two O2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms.