Materials Data on MgPO7 by Materials Project

Abstract

MgPO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MgPO7 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.65 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.33 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear geometry to one Mg and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Mg and one O atom. In the sixth O site, O is bonded in a linear geometry to one Mg and one P atom. In the seventh O site, O is bonded in a water-like geometry to one Mg and one O atom.