Materials Data on La4InSbS9 by Materials Project
La4InSbS9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share corners with three equivalent LaS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.86–2.98 Å. In the second La3+ site, La3+ is bonded to six S2- atoms to form distorted LaS6 pentagonal pyramids that share a cornercorner with one LaS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent LaS6 pentagonal pyramids. There are a spread of La–S bond distances ranging from 2.87–2.94 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.85–2.95 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.22 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four LaS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.91 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two La3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share a cornercorner with one SLa3In tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa3In tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. In the third S2- site, S2- is bonded to three La3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SLa3In tetrahedra. In the fourth S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share a cornercorner with one SLa3In tetrahedra, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one SLa3In tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two La3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.