Materials Data on BaAl3P2(HO7)2 by Materials Project
BaAl3P2(HO7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.86 Å) and two longer (1.89 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Al–O bond distances ranging from 1.88–1.93 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 three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, two Al, and one O atom. The O–O bond length is 1.54 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba, two Al, and one O atom. The O–O bond length is 1.54 Å.