Materials Data on Na2OsO8 by Materials Project

Abstract

Na2OsO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 trigonal bipyramid, corners with three equivalent OsO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent OsO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Os is bonded to five O atoms to form OsO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids and corners with three equivalent NaO4 trigonal pyramids. There are a spread of Os–O bond distances ranging from 1.76–1.91 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Os atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Os atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Os atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Os atom.