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DOE OSTI2020

Materials Data on YAl6Si18(N15O)2 by Materials Project

YAl6Si18(N15O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to six N+2.97- and one O2- atom. There are a spread of Y–N bond distances ranging from 2.31–2.82 Å. The Y–O bond length is 2.61 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.83 Å) and two longer (1.86 Å) Al–N bond length. The Al–O bond length is 1.84 Å. In the second Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form distorted AlN3O tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.80 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.86 Å. In the third Al3+ site, Al3+ is bonded to three N+2.97- and one O2- atom to form AlN3O tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.91 Å. The Al–O bond length is 1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with eight SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. In the sixth Al3+ site, Al3+ is bonded to four N+2.97- atoms to form AlN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.87 Å. There are eighteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.75 Å. The Si–O bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.73 Å. The Si–O bond length is 1.85 Å. In the third Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the ninth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.79 Å. In the tenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eleventh Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the twelfth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.77–1.80 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N+2.97- and one O2- atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.77 Å. The Si–O bond length is 1.78 Å. In the eighteenth Si4+ site, Si4+ is bonded to four N+2.97- atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. There are thirty inequivalent N+2.97- sites. In the first N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the second N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the third N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventh N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N+2.97- site, N+2.97- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the tenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N+2.97- site, N+2.97- is bonded in a distorted trigonal planar geometry to one Y3+ and three Si4+ atoms. In the twelfth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifteenth N+2.97- site, N+2.97- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the sixteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventeenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighteenth N+2.97- site, N+2.97- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NYAlSi2 trigonal pyramids. In the nineteenth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-first N+2.97- site, N+2.97- is bonded to one Y3+ and three Si4+ atoms to form distorted NYSi3 trigonal pyramids that share corners with two NYSi3 tetrahedra and a cornercorner with one NYAlSi2 trigonal pyramid. In the twenty-second N+2.97- site, N+2.97- is bonded to one Y3+ and three Si4+ atoms to form distorted NYSi3 tetrahedra that share a cornercorner with one NYAl3 tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the twenty-third N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-fourth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-fifth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the twenty-sixth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-seventh N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-eighth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-ninth N+2.97- site, N+2.97- is bonded to one Y3+ and three Al3+ atoms to form distorted NYAl3 tetrahedra that share a cornercorner with one NYSi3 tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirtieth N+2.97- site, N+2.97- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to six N and one O atom. There are a spread of Y–N bond distances ranging from 2.33–2.80 Å. The Y–O bond length is 2.75 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O trigonal pyramids that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.78–1.86 Å. The Al–O bond length is 1.98 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.84–1.88 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.87 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There is one shorter (1.83 Å) and three longer (1.84 Å) Al–N bond length. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.83 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.84 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.74 Å. The Si–O bond length is 1.83 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.73 Å. The Si–O bond length is 1.85 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN4 tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the tenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Si–N bond length. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Si–N bond length. In the twelfth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the sixteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Si–N bond length. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) Si–N bond length. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.86 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.83 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. In the twenty-sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.76 Å. The Si–O bond length is 1.82 Å. In the twenty-seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. The Si–O bond length is 1.82 Å. In the twenty-eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There is one shorter (1.69 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.81 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the thirtieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-third N site, N is bonded to one Y, two Al, and one Si atom to form distorted NYAl2Si trigonal pyramids that share a cornercorner with one NYSi3 tetrahedra, a cornercorner with one NYSi3 trigonal pyramid, and an edgeedge with one NYAl3 trigonal pyramid. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twen

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.31–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. The Si–O bond length is 1.71 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.86 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-third N site, N is bonded to one Y, one Al, and two Si atoms to form NYAlSi2 tetrahedra that share a cornercorner with one NYAl2Si tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-sixth N site, N is bonded to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al9Si27(N15O)3 by Materials Project

Y2Al9Si27(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.35–2.71 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.20–2.69 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.92 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.91 Å. The Al–O bond length is 1.86 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.87 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.87 Å. The Al–O bond length is 2.02 Å. In the seventh Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.93 Å. In the eighth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.94 Å. In the ninth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.86 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.75 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. The Si–O bond length is 1.71 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. The Si–O bond length is 1.79 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.82 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.76 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.81 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.86 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the eighth N site, N is bonded in a distorted trigonal planar geometry to one Y, one Al, and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighteenth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the nineteenth N site, N is bonded in a 4-coordinate geometry to one Y, one Al, and two Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-sixth N site, N is bonded in a 3-coordinate geometry to one Y, one Al, and two Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-first N site, N is bonded to one Y, two Al, and one Si atom to form corner-sharing NYAl2Si tetrahedra. In the thirty-second N site, N is bonded to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4AlSiNO8 by Materials Project

Y4SiAlO8N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.28–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.83 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent SiNO3 tetrahedra and corners with three equivalent AlNO3 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.80 Å. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. N3- is bonded in a 4-coordinate geometry to two Y3+, one Al3+, and one Si4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY3Al tetrahedra and edges with two OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Al tetrahedra and edges with two OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗