Materials Data on Ba11(OsO6)4 by Materials Project

Abstract

Ba11Os4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with four equivalent OsO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. There are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Os–O bond distances ranging from 1.91–1.93 Å. In the second Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent BaO12 cuboctahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Os–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Os+6.50+ atom.