DOI: 10.17188/1700428
title: Materials Data on Tb4CeS7 by Materials Project

description: Tb4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with four TbS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Tb–S bond distances ranging from 2.74–2.95 Å. In the second Tb site, Tb is bonded to seven S atoms to form distorted TbS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six TbS6 octahedra, edges with four TbS6 octahedra, edges with two equivalent TbS7 pentagonal bipyramids, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tb–S bond distances ranging from 2.75–2.96 Å. In the third Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, and edges with six TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Tb–S bond distances ranging from 2.68–2.77 Å. In the fourth Tb site, Tb is bonded to six S atoms to form TbS6 octahedra that share a cornercorner with one TbS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tb–S bond distances ranging from 2.68–2.86 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three TbS6 octahedra, corners with six TbS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent TbS6 octahedra, and an edgeedge with one TbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Ce–S bond distances ranging from 2.76–2.92 Å. There are seven inequivalent S sites. In the first S site, S is bonded to four Tb and one Ce atom to form STb4Ce trigonal bipyramids that share corners with five STb3Ce tetrahedra, corners with four STb5 trigonal bipyramids, an edgeedge with one STb4 tetrahedra, and edges with five STb4Ce trigonal bipyramids. In the second S site, S is bonded to three Tb and two equivalent Ce atoms to form STb3Ce2 trigonal bipyramids that share corners with five STb3Ce tetrahedra, corners with four STb5 trigonal bipyramids, an edgeedge with one STb3Ce tetrahedra, and edges with five STb4Ce trigonal bipyramids. In the third S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb3Ce tetrahedra, corners with six STb4Ce trigonal bipyramids, edges with three STb3Ce tetrahedra, and edges with six STb3Ce2 trigonal bipyramids. In the fourth S site, S is bonded to five Tb atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb4 tetrahedra, corners with six STb4Ce trigonal bipyramids, edges with three STb3Ce tetrahedra, and edges with six STb4Ce trigonal bipyramids. In the fifth S site, S is bonded to three Tb and one Ce atom to form STb3Ce tetrahedra that share corners with three STb3Ce tetrahedra, corners with nine STb4Ce trigonal bipyramids, and edges with four STb3Ce2 trigonal bipyramids. In the sixth S site, S is bonded to four Tb atoms to form distorted STb4 tetrahedra that share corners with three STb3Ce tetrahedra, corners with nine STb4Ce trigonal bipyramids, and edges with four STb4Ce trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Tb and two equivalent Ce atoms.