Materials Data on Mg(ScS2)2 by Materials Project

Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.40–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five S2- atoms to form distorted ScS5 trigonal bipyramids that share corners with four equivalent ScS6 octahedra, corners with two equivalent ScS5 trigonal bipyramids, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 8–79°. There are a spread of Sc–S bond distances ranging from 2.49–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with four equivalent ScS5 trigonal bipyramids, edges with two equivalent ScS6 octahedra, and a faceface with one ScS5 trigonal bipyramid. There are a spread of Sc–S bond distances ranging from 2.47–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SMgSc3 trigonal pyramids. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Sc3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sc3+ atoms.