Materials Data on Mn3Sb2(IO)4 by Materials Project

Abstract

Mn3Sb2(OI)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Mn3Sb2(OI)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to two equivalent O2- and four I1- atoms. Both Mn–O bond lengths are 2.06 Å. There are two shorter (2.97 Å) and two longer (3.05 Å) Mn–I bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- and four I1- atoms. Both Mn–O bond lengths are 2.07 Å. There are two shorter (2.93 Å) and two longer (3.35 Å) Mn–I bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one Sb3+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Mn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Mn2+ atoms.