Materials Data on K6Na2MnH24(WO6)6 by Materials Project
K6Na2MnH24(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.01 Å. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.42 Å) Na–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share an edgeedge with one MnO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent WO6 octahedra. All Mn–O bond lengths are 1.97 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent W6+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two equivalent H1+ atoms.