Materials Data on BaLu2NiO5 by Materials Project

Abstract

Lu2BaNiO5 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 2.69–3.23 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.27–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent NiO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.26–2.33 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Ni 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 Lu3+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Ni2+ atom.