Materials Data on Yb3Sb4S9 by Materials Project

Abstract

Yb3Sb4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.93–3.13 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.97–3.04 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.88–3.25 Å. There are four inequivalent Sb+2.25+ sites. In the first Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–S bond distances ranging from 2.46–2.98 Å. In the second Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.82 Å. In the third Sb+2.25+ site, Sb+2.25+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the fourth Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.44 Å) and four longer (2.76 Å) Sb–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sb+2.25+ atom. In the second S2- site, S2- is bonded to four Yb3+ and one Sb+2.25+ atom to form a mixture of distorted edge and corner-sharing SYb4Sb square pyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sb+2.25+ atom to form a mixture of distorted edge and corner-sharing SYb4Sb square pyramids. In the fourth S2- site, S2- is bonded to one Yb3+ and four Sb+2.25+ atoms to form SYbSb4 square pyramids that share corners with four SYb4Sb square pyramids, corners with two equivalent SYbSb3 trigonal pyramids, edges with five SYb4Sb square pyramids, and an edgeedge with one SYbSb3 trigonal pyramid. In the fifth S2- site, S2- is bonded to one Yb3+ and four Sb+2.25+ atoms to form SYbSb4 square pyramids that share corners with two equivalent SYbSb4 square pyramids and edges with seven SYb4Sb square pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Sb+2.25+ atoms. In the seventh S2- site, S2- is bonded to one Yb3+ and three Sb+2.25+ atoms to form distorted SYbSb3 trigonal pyramids that share corners with two equivalent SYbSb4 square pyramids, corners with two equivalent SYbSb3 trigonal pyramids, and an edgeedge with one SYbSb4 square pyramid. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to two Yb3+ and four Sb+2.25+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sb+2.25+ atom.