Materials Data on Ba2Sb2O5 by Materials Project

Abstract

Ba2Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with four equivalent BaO6 octahedra, edges with two equivalent BaO7 pentagonal bipyramids, and an edgeedge with one SbO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.72–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent SbO4 trigonal pyramids, edges with two equivalent BaO6 octahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.81 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with four equivalent BaO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with two equivalent SbO4 trigonal pyramids, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.95 Å) and two longer (2.12 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Sb3+ atoms.