Materials Data on MgP2(HO)18 by Materials Project

Abstract

MgP2(H2O3)4(H2O)4H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules, two water molecules, and one MgP2(H2O3)4 cluster. In the MgP2(H2O3)4 cluster, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.15 Å) Mg–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.