Materials Data on MnAl2Sb2(PO4)6 by Materials Project

Abstract

MnAl2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.26 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.95 Å) Al–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Sb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom.