Materials Data on Al3P2(H4O7)2 by Materials Project

Abstract

Al3P2(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Al–O bond distances ranging from 1.89–1.93 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 four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, 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 41–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fourteen 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 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one H atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one H 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 bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Al and one H atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Al and two H 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 distorted single-bond geometry to two Al and one H atom. In the thirteenth O site, O is bonded in a distorted 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.