Materials Data on Na4XeO12 by Materials Project

Abstract

XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.17 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.64 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.