Materials Data on MnPCO4 by Materials Project

Abstract

MnPO3CO crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four formaldehyde molecules and two MnPO3 sheets oriented in the (0, 0, 1) direction. In each MnPO3 sheet, Mn7+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.05 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P5+ atom.