Materials Data on NaY(SeO3)2 by Materials Project

Abstract

NaY(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.60 Å. Y3+ is bonded to seven O2- atoms to form distorted corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.58 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one Se4+ atom to form distorted corner-sharing ONa2YSe tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Y3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Y3+, and one Se4+ atom.