Materials Data on Mn2Sb3I3O5 by Materials Project

Abstract

Mn2Sb3O5I3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mn2Sb3O5I3 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to six O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.15–2.70 Å. The Mn–I bond length is 3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to three O2- and three I1- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. There are a spread of Mn–I bond distances ranging from 2.98–3.01 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.12 Å. The Sb–I bond length is 3.21 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are one shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. The Sb–I bond length is 3.40 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form distorted OMn3Sb tetrahedra that share a cornercorner with one OMn2Sb2 tetrahedra and edges with two OMn3Sb tetrahedra. In the third O2- site, O2- is bonded to two Mn2+ and two Sb3+ atoms to form a mixture of edge and corner-sharing OMn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two Mn2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and two Sb3+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Mn2+ atom.