Materials Data on Al2Se3 by Materials Project

Abstract

Al2Se3 is beta indium sulfide structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are one shorter (2.43 Å) and three longer (2.44 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–Se bond lengths. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.43 Å) and two longer (2.44 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.69 Å. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.69 Å. In the sixth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are one shorter (2.43 Å) and three longer (2.44 Å) Al–Se bond lengths. In the seventh Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.69 Å. In the eighth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.70 Å. In the ninth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.70 Å. In the tenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.61 Å. In the eleventh Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.62 Å. In the twelfth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.69 Å. In the thirteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.50–2.62 Å. In the fourteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.48–2.70 Å. In the fifteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are two shorter (2.50 Å) and four longer (2.61 Å) Al–Se bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to six Se2- atoms to form AlSe6 octahedra that share corners with four AlSe4 tetrahedra and edges with six AlSe6 octahedra. There are a spread of Al–Se bond distances ranging from 2.49–2.70 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the third Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the nineteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-first Se2- site, Se2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl4 tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.