Materials Data on KH3SO6 by Materials Project
KH3SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K, one S, and one O atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the sixth O site, O is bonded in a water-like geometry to one K and three H atoms.