Materials Data on Mn3(P2O7)2 by Materials Project

Abstract

Mn3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.21 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.50 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ 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 distorted trigonal planar geometry to two Mn+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.67+ and one P5+ atom.