Materials Data on MgP2WO7 by Materials Project

Abstract

MgWP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.36 Å. W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.12–2.26 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 three equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. 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 MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one W2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W2+ and one P5+ atom.