Materials Data on MnPO7 by Materials Project

Abstract

MnPO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnPO7 sheets oriented in the (0, 0, 1) direction. Mn is bonded to five O atoms to form distorted MnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.74–2.26 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.75 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom.