Materials Data on Mg2PClO4 by Materials Project

Abstract

Mg2PO4Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.41 Å. There are one shorter (2.45 Å) and one longer (2.69 Å) Mg–Cl bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- and one Cl1- atom to form distorted MgClO5 octahedra that share corners with two equivalent MgClO5 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. The Mg–Cl bond length is 2.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgClO5 octahedra and an edgeedge with one MgClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. Cl1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.