Materials Data on Dy3Sc2S7 by Materials Project

Abstract

Dy3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with two equivalent ScS6 octahedra and edges with two equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.68 Å) and four longer (2.70 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.03 Å. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent ScS6 octahedra, and edges with five equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third S2- site, S2- is bonded to three Dy3+ and one Sc+2.50+ atom to form distorted SDy3Sc tetrahedra that share corners with three equivalent SDy3Sc tetrahedra, corners with five equivalent SDy2Sc3 trigonal bipyramids, and an edgeedge with one SDy2Sc3 trigonal bipyramid. In the fourth S2- site, S2- is bonded to two equivalent Dy3+ and three equivalent Sc+2.50+ atoms to form distorted SDy2Sc3 trigonal bipyramids that share corners with five equivalent SDy3Sc tetrahedra, an edgeedge with one SDy3Sc tetrahedra, and edges with four equivalent SDy2Sc3 trigonal bipyramids.