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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2P2NO8 by Materials Project

(AlPO4)4N2 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one AlPO4 framework. In the AlPO4 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- 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. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3P8NO36 by Materials Project

(Al3(PO4)8)2N2(O2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight hydrogen peroxide molecules; and two Al3(PO4)8 sheets oriented in the (0, 0, 1) direction. In each Al3(PO4)8 sheet, 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 three PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. 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 distorted bent 120 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. 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 single-bond geometry to one P and one O atom. The O–O bond length is 1.88 Å. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 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 water-like geometry to two O atoms. 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 single-bond geometry to one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.

36 MATERIALS SCIENCE↗