Materials Data on Mg2PHO5 by Materials Project

Abstract

Mg2(PO4)OH crystallizes in the trigonal P31m space group. The structure is three-dimensional and consists of one phosphorus oxide (po) molecule and one Mg12P5H3O29 framework. In the Mg12P5H3O29 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 pentagonal pyramids, corners with four PO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with two equivalent MgO6 pentagonal pyramids, corners with three PO4 tetrahedra, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.06 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 six equivalent MgO6 pentagonal pyramids and corners with three equivalent MgO4 trigonal pyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 pentagonal pyramids and corners with four equivalent MgO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one P5+, and one H1+ atom to form distorted corner-sharing OMg2PH tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Mg2+ and one P5+ atom to form corner-sharing OMg3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one O2- atom. The O–O bond length is 1.53 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mg2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom.