Materials Data on BaAlPO5F by Materials Project

Abstract

BaAlPO5F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to eight O and two equivalent F atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. There are one shorter (2.69 Å) and one longer (2.86 Å) Ba–F bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.87–1.98 Å. In the second Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.83 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba, one Al, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one P atom. F is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom.