Materials Data on Al4Si19 by Materials Project

Abstract

Al4Si19 is beta beryllia-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.48–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.46–2.54 Å. In the third Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.49–2.51 Å. In the fourth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAlSi3 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.46–2.52 Å. In the fifth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.49–2.56 Å. In the sixth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAl2Si2 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.47–2.57 Å. In the seventh Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.44–2.53 Å. In the eighth Al3+ site, Al3+ is bonded to four Si+0.63- atoms to form AlSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.52 Å) Al–Si bond lengths. There are thirty-eight inequivalent Si+0.63- sites. In the first Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form corner-sharing SiAlSi3 tetrahedra. There are one shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the third Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are one shorter (2.35 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fifth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the sixth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.35–2.38 Å. In the seventh Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the eighth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the ninth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAlSi3 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the tenth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the eleventh Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the twelfth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.39 Å. In the thirteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifteenth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the sixteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAlSi3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the seventeenth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAl2Si2 tetrahedra. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the eighteenth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the nineteenth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form SiAlSi3 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twentieth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAl2Si2 tetrahedra. In the twenty-first Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with two AlSi4 tetrahedra and corners with ten SiAlSi3 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-second Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. In the twenty-third Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiAlSi3 tetrahedra. The Si–Si bond length is 2.37 Å. In the twenty-fourth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted corner-sharing SiAlSi3 tetrahedra. In the twenty-fifth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiSi4 tetrahedra. In the twenty-sixth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. The Si–Si bond length is 2.37 Å. In the twenty-seventh Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with five AlSi4 tetrahedra and corners with seven SiAl2Si2 tetrahedra. In the twenty-eighth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. In the twenty-ninth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the thirtieth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAlSi3 tetrahedra. In the thirty-first Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form corner-sharing SiAl2Si2 tetrahedra. In the thirty-second Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra. The Si–Si bond length is 2.36 Å. In the thirty-third Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. In the thirty-fourth Si+0.63- site, Si+0.63- is bonded to two Al3+ and two Si+0.63- atoms to form SiAl2Si2 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiAl2Si2 tetrahedra. In the thirty-fifth Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form distorted SiAlSi3 tetrahedra that share a cornercorner with one AlSi4 tetrahedra and corners with eleven SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the thirty-sixth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with four AlSi4 tetrahedra and corners with eight SiSi4 tetrahedra. In the thirty-seventh Si+0.63- site, Si+0.63- is bonded to one Al3+ and three Si+0.63- atoms to form corner-sharing SiAlSi3 tetrahedra. The Si–Si bond length is 2.36 Å. In the thirty-eighth Si+0.63- site, Si+0.63- is bonded to four Si+0.63- atoms to form SiSi4 tetrahedra that share corners with three AlSi4 tetrahedra and corners with nine SiAlSi3 tetrahedra.