Materials Data on SmBiS3 by Materials Project
SmBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.74–2.97 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sm3+ and three equivalent Bi3+ atoms to form distorted SSm2Bi3 square pyramids that share corners with four equivalent SSm2Bi2 trigonal pyramids, edges with four equivalent SSm2Bi3 square pyramids, and edges with three equivalent SSm2Bi2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Sm3+ and two equivalent Bi3+ atoms to form distorted SSm2Bi2 trigonal pyramids that share corners with four equivalent SSm2Bi3 square pyramids, corners with four equivalent SSm2Bi2 trigonal pyramids, and edges with three equivalent SSm2Bi3 square pyramids.