Materials Data on Mn2ZnS5 by Materials Project

Abstract

Mn2ZnS5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Mn2ZnS5 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.36 Å. In the second Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.36 Å. In the third Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.37 Å. In the fourth Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.23–2.37 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. All Zn–S bond lengths are 2.42 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four S2- atoms. All Zn–S bond lengths are 2.42 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms.