Materials Data on KH3CO6 by Materials Project

Abstract

KCH3O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.81–3.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.40 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one K and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom.