Materials Data on KHCO3 by Materials Project

Abstract

KHCO3 crystallizes in the monoclinic C2/c 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 2.77–3.05 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one C4+, and one H1+ atom.