DOE OSTI2020
Yb2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.08 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–S bond distances ranging from 2.88–3.07 Å. In the third Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.20 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Yb–S bond distances ranging from 2.74–3.40 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.73–3.13 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.68–3.14 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.26 Å. In the second S2- site, S2- is bonded to five Yb3+ atoms to form a mixture of distorted corner and edge-sharing SYb5 square pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.44 Å. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Yb3+ and two equivalent S2- atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to six Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.23 Å. In the seventh S2- site, S2- is bonded to five Yb3+ atoms to form SYb5 square pyramids that share corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb6 octahedra, edges with two equivalent SYb5 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. In the eighth S2- site, S2- is bonded to six Yb3+ atoms to form SYb6 octahedra that share a cornercorner with one SYb5 trigonal bipyramid, edges with four equivalent SYb6 octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. In the ninth S2- site, S2- is bonded to five Yb3+ atoms to form SYb5 trigonal bipyramids that share a cornercorner with one SYb6 octahedra, corners with three SYb5 square pyramids, corners with two equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb6 octahedra, and edges with three SYb5 square pyramids. The corner-sharing octahedral tilt angles are 12°.