Materials Data on Nd9Ga5Se21 by Materials Project

Nd9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.18 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.61 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.17 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.32 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.31 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 a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. 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 2.38–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.77 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 (2.52 Å) and three longer (2.91 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 (2.51 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 (2.61 Å) and three longer (2.76 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 Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three Nd3+ and one Ga3+ atom.