Materials Data on AlAsO6 by Materials Project

AlAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one As atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Al atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one As atom.