Materials Data on Tm2S3 by Materials Project

Abstract

Tm2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.72 Å) and three longer (2.75 Å) Tm–S bond lengths. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.62 Å) and three longer (2.83 Å) Tm–S bond lengths. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are three shorter (2.64 Å) and three longer (2.80 Å) Tm–S bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are three shorter (2.58 Å) and three longer (2.88 Å) Tm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 trigonal bipyramids, corners with three equivalent STm4 trigonal pyramids, edges with four equivalent STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the second S2- site, S2- is bonded to four Tm3+ atoms to form STm4 trigonal pyramids that share corners with three equivalent STm5 trigonal bipyramids, corners with four equivalent STm4 trigonal pyramids, edges with three equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to three Tm3+ atoms.