Materials Data on KPHO3 by Materials Project

Abstract

KPHO3 crystallizes in the triclinic P-1 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 one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.71–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.42 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a 3-coordinate geometry to two K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three 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 distorted single-bond geometry to two K1+ and one P4+ atom. 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 bent 120 degrees geometry to one K1+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two P4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P4+ atoms.