Materials Data on Mn2PO5 by Materials Project
Mn2PO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO5 square pyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.48 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three equivalent PO4 tetrahedra, edges with three equivalent MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded to four Mn+2.50+ atoms to form distorted edge-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom.