Materials Data on Tb5Si3O13 by Materials Project

Abstract

Tb5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.78 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.85 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.63 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 to three Tb and one Si atom to form distorted edge-sharing OTb3Si tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Tb atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Tb and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Tb and one Si atom.