Materials Data on Yb(BiS2)2 by Materials Project

Abstract

Yb(BiS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent BiS6 octahedra, corners with four equivalent BiS7 pentagonal bipyramids, edges with three equivalent BiS6 octahedra, edges with three equivalent BiS7 pentagonal bipyramids, a faceface with one BiS7 pentagonal bipyramid, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–71°. There are a spread of Yb–S bond distances ranging from 2.90–3.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS7 pentagonal bipyramids, corners with four equivalent YbS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent YbS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.68–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with three equivalent YbS7 pentagonal bipyramids, edges with four equivalent BiS7 pentagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Bi–S bond distances ranging from 2.81–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb2+ and four Bi3+ atoms to form distorted SYb2Bi4 octahedra that share corners with four equivalent SYb2Bi3 square pyramids, corners with three equivalent SYbBi3 trigonal pyramids, edges with four equivalent SYb2Bi4 octahedra, edges with three equivalent SYbBi3 trigonal pyramids, and a faceface with one SYb2Bi3 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Bi3+ atoms to form distorted SYb2Bi3 square pyramids that share corners with four equivalent SYb2Bi4 octahedra, corners with five equivalent SYbBi3 trigonal pyramids, edges with four equivalent SYb2Bi3 square pyramids, and a faceface with one SYb2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the fourth S2- site, S2- is bonded to one Yb2+ and three Bi3+ atoms to form distorted SYbBi3 trigonal pyramids that share corners with three equivalent SYb2Bi4 octahedra, corners with five equivalent SYb2Bi3 square pyramids, corners with two equivalent SYbBi3 trigonal pyramids, and edges with three equivalent SYb2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 5–36°.