Materials Data on La9Al5S21 by Materials Project

Abstract

La9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first 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 2.88–3.47 Å. In the second 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 2.88–3.16 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 2.87–3.41 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 2.86–3.48 Å. In the fifth 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 2.87–3.16 Å. In the sixth 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 2.90–3.41 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.60 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.38 Å) and three longer (2.60 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom.