DOI: 10.17188/1677336
title: Materials Data on La9Mn5S21 by Materials Project

description: La9Mn5S21 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 2.89–3.33 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 2.88–3.15 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 2.90–3.32 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 2.87–3.32 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 2.88–3.14 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 2.91–3.31 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the second Mn3+ site, Mn3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Mn–S bond distances ranging from 2.21–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.43 Å) and three longer (2.57 Å) Mn–S bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to six S2- atoms to form face-sharing MnS6 octahedra. There are three shorter (2.44 Å) and three longer (2.57 Å) Mn–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four La3+ and two Mn3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Mn3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Mn3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Mn3+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Mn3+ atom.