Materials Data on K2Hg3(GeSe4)2 by Materials Project

K2Hg3Ge2Se8 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.60–3.01 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four Se2- atoms. There are two shorter (2.51 Å) and two longer (3.42 Å) Hg–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.35–2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Hg2+, and one Ge4+ atom.