Materials Data on Ba2Sb2O5 by Materials Project
Ba2Sb2O5 crystallizes in the orthorhombic Pnma 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 edges with four equivalent BaO6 octahedra and edges with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share edges with two equivalent BaO6 octahedra and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.79 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.05 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing OBa3Sb tetrahedra.