Materials Data on KHCO3 by Materials Project

Abstract

KHCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one H1+ and ten O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.72–3.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 Å. H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one C4+, and one H1+ atom.