Materials Data on Yb11(Sm2S11)2 by Materials Project

Abstract

Yb11(Sm2S11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of Yb–S bond distances ranging from 2.72–2.97 Å. In the second Yb+2.91+ site, Yb+2.91+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.36 Å. In the third Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form distorted YbS6 square pyramids that share a cornercorner with one SYb3Sm2S octahedra, corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, corners with two equivalent YbS5 square pyramids, and edges with two equivalent YbS6 square pyramids. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of Yb–S bond distances ranging from 2.63–3.46 Å. In the fourth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.10 Å. In the fifth Yb+2.91+ site, Yb+2.91+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share a cornercorner with one YbS6 octahedra, corners with two equivalent SYb3Sm2S octahedra, corners with two equivalent YbS6 square pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.65–3.05 Å. In the sixth Yb+2.91+ site, Yb+2.91+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent YbS5 square pyramids and edges with two equivalent YbS6 octahedra. There are two shorter (2.67 Å) and four longer (2.97 Å) Yb–S bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–2.99 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded to four Yb+2.91+ atoms to form a mixture of distorted edge and corner-sharing SYb4 tetrahedra. In the third S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share a cornercorner with one SYb3Sm2S octahedra, corners with six SYb3Sm tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb+2.91+, two equivalent Sm3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Yb+2.91+, two equivalent Sm3+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded to three Yb+2.91+, two equivalent Sm3+, and one S2- atom to form distorted SYb3Sm2S octahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with three YbS6 square pyramids, corners with five SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with three equivalent SYb3Sm2S octahedra, edges with two equivalent SYb4 tetrahedra, and edges with three SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with two equivalent SYb3Sm2S octahedra, corners with five SYb3Sm tetrahedra, an edgeedge with one SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the eighth S2- site, S2- is bonded to three Yb+2.91+ and one Sm3+ atom to form distorted SYb3Sm tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb4 tetrahedra, a cornercorner with one SYb2Sm3 trigonal bipyramid, and edges with two equivalent SYb2Sm3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. In the ninth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with two equivalent SYb3Sm2S octahedra, corners with seven SYb3Sm tetrahedra, corners with two equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb3Sm2S octahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 87°. In the tenth S2- site, S2- is bonded to four Yb+2.91+ atoms to form SYb4 tetrahedra that share corners with eight SYb4 tetrahedra, corners with four equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Sm3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to two equivalent Yb+2.91+ and three Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with three SYb3Sm tetrahedra, edges with two equivalent SYb3Sm2S octahedra, edges with three SYb3Sm tetrahedra, and edges with four SYb2Sm3 trigonal bipyramids.