Materials Data on K2OsO5 by Materials Project

Abstract

K2OsO5 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.34 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.21 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.84 Å) and three longer (3.07 Å) K–O bond lengths. There are two inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.79–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the sixth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the seventh O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom.