Materials Data on Mn3Co2(PO5)4 by Materials Project

Abstract

Mn3Co2(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.64–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 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. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.