Materials Data on NaSeO3 by Materials Project

Abstract

NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (2.13 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se trigonal pyramids. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.