Materials Data on K2Mo2H4C4O15 by Materials Project

Abstract

K2Mo2C4H4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.46 Å. Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 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 (1.25 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 (1.23 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mo4+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one C4+ atom.