Materials Data on AlPO6 by Materials Project

Abstract

AlPO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of three oxygen molecules and one AlPO5 framework. In the AlPO5 framework, there are six inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.03 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–2.03 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. In the sixth Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–2.12 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two AlO4 tetrahedra, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a linear geometry to one Al and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a linear geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Al atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Al atom. In the twenty-seventh O site, O is bonded in a water-like geometry to one Al and one O atom. The O–O bond length is 1.35 Å. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Al atom. In the thirtieth O site, O is bonded in a single-bond geometry to one O atom.