Materials Data on K2Se4N by Materials Project

Abstract

(KSe2)4N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one KSe2 framework. In the KSe2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.88 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.88 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.37 Å. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three K1+ and two Se+1.75- atoms. The Se–Se bond length is 2.38 Å. In the third Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.36 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Se+1.75- atoms.