Materials Data on Tm15S22 by Materials Project

Abstract

Tm15S22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Tm sites. In the first Tm site, Tm is bonded to six S 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 octahedra tilt angles range from 54–60°. There are a spread of Tm–S bond distances ranging from 2.63–2.73 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.60–2.74 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Tm–S bond distances ranging from 2.78–2.96 Å. In the fourth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.58–2.75 Å. In the fifth Tm site, Tm is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Tm–S bond distances ranging from 2.77–2.92 Å. In the sixth Tm site, Tm is bonded to seven S 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 38–50°. There are a spread of Tm–S bond distances ranging from 2.66–2.86 Å. In the seventh Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the eighth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.68 Å) and four longer (2.72 Å) Tm–S bond lengths. There are eleven inequivalent S sites. In the first S site, S is bonded to five Tm atoms to form STm5 square pyramids that share corners with four STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with two equivalent STm4 trigonal pyramids, edges with four STm5 square pyramids, and edges with three STm5 trigonal bipyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with four STm5 trigonal bipyramids, corners with two STm4 trigonal pyramids, edges with six STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the fourth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, corners with five STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, and edges with three STm5 trigonal bipyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five STm5 trigonal bipyramids, corners with five STm4 trigonal pyramids, edges with three STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the seventh S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with six STm5 trigonal bipyramids, corners with two equivalent STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, edges with four STm5 trigonal bipyramids, and an edgeedge with one STm4 trigonal pyramid. In the eighth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with four equivalent STm4 trigonal pyramids, edges with two STm5 square pyramids, edges with six STm5 trigonal bipyramids, and edges with three STm4 trigonal pyramids. In the ninth S site, S is bonded to five Tm atoms to form STm5 square pyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, edges with three STm5 square pyramids, edges with three STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the tenth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 square pyramids, corners with four STm5 trigonal bipyramids, a cornercorner with one STm4 trigonal pyramid, edges with two equivalent STm5 square pyramids, and edges with six STm5 trigonal bipyramids. In the eleventh S site, S is bonded in a 3-coordinate geometry to three Tm atoms.