Materials Data on Sr11(OsO6)4 by Materials Project

Abstract

Sr11(OsO6)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.75 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with four OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.18 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. There are four 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 is two shorter (1.91 Å) and four longer (1.92 Å) Os–O bond length. 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 SrO12 cuboctahedra. There are a spread of Os–O bond distances ranging from 1.91–2.00 Å. In the third Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.91 Å) and four longer (1.92 Å) Os–O bond length. In the fourth Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent SrO12 cuboctahedra. There are a spread of Os–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Os+6.50+ atom to form distorted corner-sharing OSr3Os tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one Os+6.50+ atom to form distorted corner-sharing OSr3Os tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Os+6.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Os+6.50+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Os+6.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Os+6.50+ atom.