Materials Data on AlPO4 by Materials Project

Abstract

AlPO4 crystallizes in the monoclinic P2/m space group. The structure is one-dimensional and consists of one AlPO4 ribbon oriented in the (1, 0, 0) direction. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the second Al3+ site, Al3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the fifth Al3+ site, Al3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Al–O bond lengths are 1.81 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.56 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted 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 Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one P5+ atom.