Materials Data on Na2O2 by Materials Project

Abstract

Na2O2 is alpha boron-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Na–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six Na and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded to six Na and one O atom to form a mixture of distorted corner, edge, and face-sharing ONa6O pentagonal bipyramids. The O–O bond length is 1.55 Å.