Materials Data on Sm4GaSbS9 by Materials Project

Sm4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first 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 2.75–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.91 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.89 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–2.86 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the fourth S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sm3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ga3+ atom.