Materials Data on KNaPH8O7 by Materials Project

Abstract

KNaPH8O7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of K–H bond distances ranging from 2.85–2.92 Å. There are a spread of K–O bond distances ranging from 2.76–3.00 Å. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.51 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight 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 K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P4+ 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 one K1+, one Na1+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.