Materials Data on KY(SeO3)2 by Materials Project

Abstract

KY(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.30 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 is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, and one Se4+ atom.