Materials Data on Gd4GaSbS9 by Materials Project

Gd4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.73–3.05 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–2.88 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–2.85 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.73–2.84 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 2.29–2.33 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 2.48–2.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted 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 Gd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the fourth S2- site, S2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Gd3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ga3+ atom.