Materials Data on BaSrAl20(CuO17)2 by Materials Project

Abstract

BaSrAl20(CuO17)2 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.80 Å) Sr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.94 Å) and one longer (2.04 Å) Cu–O bond length. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.71 Å) and three longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.95 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.95 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CuO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CuO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.82 Å) and three longer (1.83 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is one shorter (1.82 Å) and three longer (1.83 Å) Al–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded to one Cu2+ and three equivalent Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two Al3+ atoms.