Materials Data on Gd3(BrO3)2 by Materials Project

Abstract

Gd3(O3Br)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Gd3(O3Br)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to four O and four equivalent Br atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Gd–Br bond lengths. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the second O site, O is bonded to four Gd atoms to form corner-sharing OGd4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Gd atoms. Br is bonded in a 4-coordinate geometry to two equivalent Gd atoms.