Materials Data on Mn2Cu(PO4)3 by Materials Project

Abstract

Mn2Cu(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Mn–O bond length. Cu2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.50+, one Cu2+, and one P5+ atom.