DOI: 10.17188/1749331
title: Materials Data on CeTm4S7 by Materials Project

description: Tm4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with four TmS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Tm–S bond distances ranging from 2.71–2.93 Å. In the second Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Tm–S bond distances ranging from 2.73–2.93 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tm–S bond distances ranging from 2.64–2.83 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Ce–S bond distances ranging from 2.76–2.91 Å. There are seven inequivalent S sites. In the first S site, S is bonded to four Tm and one Ce atom to form SCeTm4 trigonal bipyramids that share corners with five SCeTm3 tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five SCeTm4 trigonal bipyramids. In the second S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 trigonal bipyramids that share corners with five SCeTm3 tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one SCeTm3 tetrahedra, and edges with five SCeTm4 trigonal bipyramids. In the third S site, S is bonded to three Tm and one Ce atom to form SCeTm3 tetrahedra that share corners with three SCeTm3 tetrahedra, corners with nine SCeTm4 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fourth S site, S is bonded to four Tm atoms to form distorted STm4 tetrahedra that share corners with three SCeTm3 tetrahedra, corners with nine SCeTm4 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Tm and two equivalent Ce atoms. In the sixth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent SCeTm3 tetrahedra, corners with six STm5 trigonal bipyramids, edges with three SCeTm3 tetrahedra, and edges with six SCe2Tm3 trigonal bipyramids. In the seventh S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six SCeTm4 trigonal bipyramids, edges with three SCeTm3 tetrahedra, and edges with six SCeTm4 trigonal bipyramids.