Materials Data on Pr5Si3O13 by Materials Project

Abstract

Pr5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.89 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.73 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Pr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom.