DOI: 10.17188/1711594
title: Materials Data on KNaH12CO9 by Materials Project

description: KNaCH12O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KNaCH12O9 sheet oriented in the (1, 0, 0) direction. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three equivalent NaO6 octahedra and an edgeedge with one KO6 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. There are a spread of K–O bond distances ranging from 2.71–2.90 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent KO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–75°. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.