Materials Data on Tm2S3 by Materials Project

Abstract

Tm2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Tm–S bond distances ranging from 2.65–2.91 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.77–2.98 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Tm–S bond distances ranging from 2.64–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the second S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, corners with four STm4 trigonal pyramids, edges with three equivalent STm5 square pyramids, and edges with two equivalent STm5 trigonal bipyramids. In the third S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with three equivalent STm5 square pyramids, corners with four equivalent STm5 trigonal bipyramids, corners with four STm4 trigonal pyramids, an edgeedge with one STm5 trigonal bipyramid, and edges with two equivalent STm4 trigonal pyramids. In the fourth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 square pyramids that share corners with six STm5 trigonal bipyramids, corners with five STm4 trigonal pyramids, edges with four equivalent STm5 square pyramids, edges with two STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with seven STm4 trigonal pyramids, an edgeedge with one STm5 square pyramid, edges with five STm5 trigonal bipyramids, and an edgeedge with one STm4 trigonal pyramid. In the sixth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, a cornercorner with one STm4 trigonal pyramid, an edgeedge with one STm5 square pyramid, edges with seven STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids.