DOI: 10.17188/1696430
title: Materials Data on K2PH4O5 by Materials Project

description: K2PH4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.71 Å) and one longer (2.87 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.67 Å) and one longer (2.73 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of K–H bond distances ranging from 2.72–3.01 Å. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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 distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth 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 fifth 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 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one P4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.