Materials Data on PrAl22O34 by Materials Project

Abstract

PrAl22O34 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.54–3.24 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Al–O bond distances ranging from 1.81–1.85 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.81 Å) and one longer (1.82 Å) Al–O bond length. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.01 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Al–O bond distances ranging from 1.81–1.86 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Pr and two Al atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Pr and three Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded to one Pr and three Al atoms to form distorted corner-sharing OPrAl3 tetrahedra. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-third O site, O is bonded to one Pr and three Al atoms to form distorted corner-sharing OPrAl3 tetrahedra. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Pr and two Al atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.