Materials Data on K2Mo(CO4)2 by Materials Project

Abstract

K2Mo(CO4)2 crystallizes in the monoclinic P2_1/c 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 2.81–3.37 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.43 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Mo6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one C4+ atom.