Materials Data on MgP2H12O11 by Materials Project

Abstract

MgP2(H4O5)2H2H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen molecules; two water molecules; and one MgP2(H4O5)2 sheet oriented in the (1, 0, 0) direction. In the MgP2(H4O5)2 sheet, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H+0.83+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H+0.83+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one P5+ and one H+0.83+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.83+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H+0.83+ atoms.