Materials Data on K2MgMo2(H2O5)2 by Materials Project

Abstract

K2MgMo2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.78 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.08 Å) Mg–O bond lengths. Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mg2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom.