Materials Data on Ca2Mn(PO5)2 by Materials Project

Abstract

Ca2Mn(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.31 Å. P+4.50+ 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 57–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Mn7+, and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mn7+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Mn7+ atom.