Materials Data on HoMgS3 by Materials Project

Abstract

MgHoS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent HoS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.54–2.81 Å. Ho3+ is bonded to four S+1.67- atoms to form HoS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one HoS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Ho–S bond distances ranging from 2.58–2.60 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ho3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Ho3+ atoms to form edge-sharing SHo2Mg2 tetrahedra.