DOI: 10.17188/1708140
title: Materials Data on Yb6Fe2S11 by Materials Project

description: Yb6Fe2S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.34 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four equivalent FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with three equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–84°. There are a spread of Yb–S bond distances ranging from 2.74–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with six equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.71 Å) and two longer (2.82 Å) Yb–S bond lengths. In the fourth Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent FeS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Yb–S bond distances ranging from 2.63–2.82 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three YbS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent FeS6 octahedra, edges with three equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of Fe–S bond distances ranging from 2.26–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb+2.67+ and two equivalent Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and edges with three SYb4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb+2.67+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded to four Yb+2.67+ atoms to form distorted SYb4 tetrahedra that share corners with two equivalent SYb3Fe2 square pyramids, corners with two equivalent SYb4 tetrahedra, corners with eight equivalent SYb4Fe trigonal bipyramids, and edges with two equivalent SYb4Fe trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Yb+2.67+ and one Fe3+ atom to form distorted SYb4Fe trigonal bipyramids that share corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb4Fe trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, an edgeedge with one SYb4 tetrahedra, and edges with three equivalent SYb4Fe trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.67+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 trigonal bipyramids that share corners with four equivalent SYb3Fe2 square pyramids, corners with two equivalent SYb5 trigonal bipyramids, an edgeedge with one SYb3Fe2 square pyramid, and edges with five equivalent SYb5 trigonal bipyramids.