Materials Data on Al3(PO8)2 by Materials Project

Abstract

Al3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al3(PO8)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.75–2.03 Å. In the second Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.01 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–1.90 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are sixteen 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 bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 120 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 bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a linear geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.56 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.26 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Al and one O atom. The O–O bond length is 1.92 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.21 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Al atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.