Materials Data on GdMn2O5 by Materials Project

Abstract

GdMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Mn+3.50+ atoms.