Materials Data on BaYb2CuO5 by Materials Project
Yb2BaCuO5 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 2.65–3.18 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.36 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent YbO7 pentagonal bipyramids and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Yb3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Yb2Cu octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Cu2+ atom.