Materials Data on MnPCO4 by Materials Project

Abstract

MnCPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent PCO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.25 Å. C4- is bonded in a distorted bent 120 degrees geometry to one P5+ and one O2- atom. The C–P bond length is 1.90 Å. The C–O bond length is 1.20 Å. P5+ is bonded to one C4- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with three equivalent MnO4 tetrahedra. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mn7+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees 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 C4- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom.