Materials Data on YbMgS3 by Materials Project

MgYbS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six S+1.67- atoms. There are a spread of Mg–S bond distances ranging from 2.45–2.63 Å. Yb3+ is bonded to four S+1.67- atoms to form distorted edge-sharing YbS4 trigonal pyramids. There are a spread of Yb–S bond distances ranging from 2.61–3.05 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Yb3+, and one S+1.67- atom. The S–S bond length is 2.18 Å. In the second S+1.67- site, S+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Yb3+ atoms.