DOI: 10.17188/1679797
title: Materials Data on La9Ge5S21 by Materials Project

description: La9Ge5S21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent La3+ sites. In the first 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 2.89–3.06 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 2.90–3.48 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 2.89–3.47 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 2.89–3.43 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 2.87–3.47 Å. In the sixth 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 2.89–3.08 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.53 Å. In the eighth 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 2.90–3.47 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.49 Å. In the tenth 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 2.87–3.44 Å. In the eleventh 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 2.87–3.44 Å. In the twelfth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.50 Å. In the thirteenth 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 2.89–3.09 Å. In the fourteenth 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 2.90–3.44 Å. In the fifteenth 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 2.92–3.37 Å. In the sixteenth 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 2.88–3.43 Å. In the seventeenth 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 2.89–3.44 Å. In the eighteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.52 Å. There are ten inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the third Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.41–2.45 Å. In the fourth Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.27 Å) and three longer (2.29 Å) Ge–S bond lengths. In the fifth Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. In the sixth Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.25 Å) Ge–S bond lengths. In the seventh Ge3+ site, Ge3+ is bonded to six S2- atoms to form face-sharing GeS6 octahedra. There are a spread of Ge–S bond distances ranging from 2.54–2.90 Å. In the eighth Ge3+ site, Ge3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.66–2.81 Å. In the ninth Ge3+ site, Ge3+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.62–2.84 Å. In the tenth Ge3+ site, Ge3+ is bonded to six S2- atoms to form face-sharing GeS6 octahedra. There are a spread of Ge–S bond distances ranging from 2.55–2.92 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge3+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge3+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Ge3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Ge3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two Ge3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the twenty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two Ge3+ atoms. In the thirty-first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two Ge3+ atoms. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the thirty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge3+ atom. In the thirty-sixth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two Ge3+ atoms. In the thirty-seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge3+ atom. In the thirty-eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge3+ atom. In the thirty-ninth S2- site, S2- is bonded in a tetrahedral geometry to three La3+ and one Ge3+ atom. In the fortieth S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge3+ atom. In the forty-first S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge3+ atom. In the forty-second S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ge3+ atom.