Materials Data on BaGd2CuO5 by Materials Project

Abstract

Gd2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.35 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with four equivalent GdO7 pentagonal bipyramids, edges with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one GdO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Gd–O bond distances ranging from 2.34–2.41 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five GdO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.32–2.42 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent GdO7 pentagonal bipyramids, edges with three GdO7 pentagonal bipyramids, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Gd3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa3Gd2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Cu2+ atom.