Materials Data on Sm3SiS6Cl by Materials Project

Abstract

Sm3SiS6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.85–3.24 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.74–3.33 Å. The Sm–Cl bond length is 2.82 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Sm–S bond distances ranging from 2.73–3.07 Å. There are one shorter (2.89 Å) and one longer (2.91 Å) Sm–Cl bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.12 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Sm3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SSm3Si trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to five Sm3+ atoms. In the ninth S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three Sm3+ atoms.