Materials Data on CaAl3PSO14 by Materials Project

Abstract

CaAl3PSO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent AlO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.75 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one S atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Al atoms.