Materials Data on K2Se5 by Materials Project

Abstract

K2Se5 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.40- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.40- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.65 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 4-coordinate geometry to one K1+ and three Se+0.40- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.10 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.40- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to four K1+ and two Se+0.40- atoms. In the fourth Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.40- atoms. The Se–Se bond length is 2.36 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five K1+ and one Se+0.40- atom.