Materials Data on K2Mo2Se2O11 by Materials Project

K2Mo2Se2O11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mo6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo6+, and one Se4+ atom.