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 six 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 five TmS6 octahedra, edges with four TmS6 octahedra, edges with four equivalent TmS7 pentagonal bipyramids, and a faceface with one TmS6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Tm–S bond distances ranging from 2.66–2.90 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four TmS6 octahedra, corners with two TmS7 pentagonal bipyramids, edges with three TmS6 octahedra, and edges with four TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Tm–S bond distances ranging from 2.66–2.82 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with six TmS7 pentagonal bipyramids, and a faceface with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four TmS6 octahedra, corners with five TmS7 pentagonal bipyramids, edges with four equivalent TmS6 octahedra, and a faceface with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Tm–S bond distances ranging from 2.65–2.81 Å. In the fifth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with six TmS7 pentagonal bipyramids, and a faceface with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Tm–S bond distances ranging from 2.69–2.93 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four TmS6 octahedra, corners with three TmS7 pentagonal bipyramids, edges with three TmS6 octahedra, and edges with four TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Tm–S bond distances ranging from 2.61–2.80 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form STm5 square pyramids that share a cornercorner with one STm4 tetrahedra, corners with seven STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, edges with two equivalent STm4 tetrahedra, edges with two equivalent STm5 trigonal bipyramids, and an edgeedge with one STm4 trigonal pyramid. In the second S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 tetrahedra that share a cornercorner with one STm5 square pyramid, corners with two equivalent STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, corners with four STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, edges with two equivalent STm4 tetrahedra, and an edgeedge with one STm5 trigonal bipyramid. In the third S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, a cornercorner with one STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, corners with eight STm4 trigonal pyramids, and edges with three equivalent STm5 trigonal bipyramids. In the fourth 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 three STm5 trigonal bipyramids, corners with six STm4 trigonal pyramids, an edgeedge with one STm5 square pyramid, edges with two equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Tm3+ atoms to form STm4 trigonal pyramids that share a cornercorner with one STm5 square pyramid, corners with three equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, corners with two equivalent STm4 trigonal pyramids, edges with three equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the sixth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with seven STm4 trigonal pyramids, edges with four equivalent STm5 trigonal bipyramids, and edges with six STm4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Tm3+ atoms. In the eighth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with five STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, an edgeedge with one STm4 tetrahedra, edges with two equivalent STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the ninth 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 five STm5 trigonal bipyramids, corners with six STm4 trigonal pyramids, an edgeedge with one STm5 trigonal bipyramid, and edges with four STm4 trigonal pyramids.