Materials Data on MnP3C(NO7)2 by Materials Project

Abstract

(MnCP3N2O13)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one MnCP3N2O13 sheet oriented in the (1, 0, 0) direction. In the MnCP3N2O13 sheet, Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.18 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.47–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.35 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. The O–O bond length is 1.29 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P5+ atom.