Materials Data on SmCrS3 by Materials Project

SmCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sm–S bond distances ranging from 2.90–3.28 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent Sm3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SSm4Cr square pyramids.