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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al3(PO8)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3(PO8)2 by Materials Project

(Al3P2O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al3P2O15 framework. In the Al3P2O15 framework, 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 AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.81–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight 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 single-bond geometry to one Al atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Al atoms. 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 two equivalent Al atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗