Materials Data on KSe2O by Materials Project

Abstract

KSe2O crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three Se and two O atoms. There are a spread of K–Se bond distances ranging from 3.32–3.71 Å. There are one shorter (2.72 Å) and one longer (2.95 Å) K–O bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to four Se and three O atoms. There are a spread of K–Se bond distances ranging from 3.45–3.75 Å. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a single-bond geometry to one Se and one O atom. The Se–Se bond length is 2.34 Å. The Se–O bond length is 1.73 Å. In the second Se site, Se is bonded in a single-bond geometry to one Se and one O atom. The Se–Se bond length is 2.33 Å. The Se–O bond length is 1.73 Å. In the third Se site, Se is bonded in a 5-coordinate geometry to four K and one Se atom. In the fourth Se site, Se is bonded in a 4-coordinate geometry to three K and one Se atom. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Se atom. In the second O site, O is bonded to three K and one Se atom to form corner-sharing OK3Se tetrahedra.