Materials Data on La3Nd11(Si3O13)3 by Materials Project

Abstract

Nd11La3(Si3O13)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.68 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.70 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.64 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.84 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) La–O bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one La3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms.