Materials Data on Mn2PC5NO11 by Materials Project

Abstract

Mn2C3PO11C2N crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ch3nc molecules and one Mn2C3PO11 framework. In the Mn2C3PO11 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.68–2.28 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and one C+3.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C+3.20+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+3.20+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one C+3.20+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one C+3.20+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+3.20+ atom.