Materials Data on KAl2P2H4O11 by Materials Project

Abstract

KAl2P2H4O11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to one H and nine O atoms. The K–H bond length is 2.74 Å. There are a spread of K–O bond distances ranging from 2.53–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Al–O bond distances ranging from 1.80–1.89 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–2.04 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 AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–46°. There is two shorter (1.54 Å) and two 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 two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four 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 0.97 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 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Al and two H atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom.