Materials Data on Ca2Mn(AsO5)2 by Materials Project

Ca2Mn(AsO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.92 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.73–2.02 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mn, and one As atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Mn atom.