Materials Data on MnTl2As2S5 by Materials Project

Abstract

MnTl2As2S5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.02 Å) and two longer (3.29 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.50 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+, two equivalent Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent As3+ atoms.