Materials Data on MgPH13O9 by Materials Project

Abstract

MgPH13O9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.14 Å) Mg–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.85+ and three equivalent O2- atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. There are five inequivalent H+0.85+ sites. In the first H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.85+ site, H+0.85+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.85+ site, H+0.85+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H+0.85+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.85+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H+0.85+ atoms.