Materials Data on K2Mn3S4 by Materials Project

Abstract

K2Mn3S4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.74 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.78 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.51 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four K1+ and three Mn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Mn2+ atoms.