Materials Data on Mg4Se3S by Materials Project

Abstract

Mg4Se3S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing MgSeS3 tetrahedra. The Mg–Se bond length is 2.61 Å. All Mg–S bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. In the third Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Mg–Se bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing MgSe3S tetrahedra. All Mg–Se bond lengths are 2.59 Å. The Mg–S bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Mg2+ atoms to form corner-sharing SeMg4 tetrahedra. In the third Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six SeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.