Materials Data on Gd3Si2BO10 by Materials Project

Abstract

Gd3BSi2O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.59 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. 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 1.63–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom.