Materials Data on Sm5Si3NO12 by Materials Project

Abstract

Sm5Si3NO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Sm–N bond length is 2.22 Å. There are a spread of Sm–O bond distances ranging from 2.42–2.93 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. N3- is bonded in a trigonal planar geometry to three equivalent Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom.