Materials Data on KMgH(CO5)2 by Materials Project

KMgH(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one C, and one H atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two O atoms. There is one shorter (1.34 Å) and one longer (1.83 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one K, one C, and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom.