Materials Data on TbMgS3 by Materials Project

Abstract

MgTbS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form distorted MgS6 octahedra that share corners with four equivalent TbS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent TbS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.56–2.81 Å. Tb4+ is bonded to six S2- atoms to form distorted TbS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one TbS6 pentagonal pyramid, and a faceface with one TbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of Tb–S bond distances ranging from 2.68–2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Tb4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Tb4+ atoms.