Materials Data on Nd5Si3O13 by Materials Project

Nd5Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.72 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.50 Å) Nd–O bond lengths. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd+2.80+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd+2.80+ and one Si4+ atom.