Materials Data on Gd3Si2BrO8 by Materials Project

Abstract

Gd3Si2O8Br is Zircon-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. The Gd–Br bond length is 3.06 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.73 Å. There are one shorter (2.96 Å) and one longer (3.00 Å) Gd–Br bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms.