Materials Data on La9Ga5Se21 by Materials Project

La9Ga5Se21 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 Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.33 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.65 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.33 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.60 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.39 Å) and three longer (2.44 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.81 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.53 Å) and three longer (2.92 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.79 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three La3+ and one Ga3+ atom.