Materials Data on La8Sb2S15 by Materials Project

La8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.78–3.15 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.79–3.06 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.06 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Sb3+ atom to form distorted SLa4Sb trigonal bipyramids that share corners with three equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to four La3+ atoms to form distorted edge-sharing SLa4 tetrahedra. In the fifth S2- site, S2- is bonded to five La3+ atoms to form SLa5 trigonal bipyramids that share corners with five SLa4Sb trigonal bipyramids, an edgeedge with one SLa4 tetrahedra, and an edgeedge with one SLa4Sb trigonal bipyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.