Zr10Al6O crystallizes in the trigonal P3m1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Al(1), one Al(2), one Al(3), one Al(4), one Al(5), and one Al(6) atom. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Al(1), one Al(2), one Al(3), one Al(4), one Al(5), and one Al(6) atom. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Al(3), two equivalent Al(1), two equivalent Al(2), and one O(3) atom. In the fourth Zr site, Zr(4) is bonded in a distorted single-bond geometry to one Al(4), two equivalent Al(1), two equivalent Al(2), and one O(3) atom. In the fifth Zr site, Zr(5) is bonded in a distorted single-bond geometry to one Al(5), two equivalent Al(3), two equivalent Al(6), and one O(1) atom. In the sixth Zr site, Zr(6) is bonded in a distorted single-bond geometry to one Al(6), two equivalent Al(4), two equivalent Al(5), and one O(2) atom. In the seventh Zr site, Zr(7) is bonded in a distorted single-bond geometry to one Al(1), two equivalent Al(4), two equivalent Al(5), and one O(2) atom. In the eighth Zr site, Zr(8) is bonded in a distorted single-bond geometry to one Al(2), two equivalent Al(3), two equivalent Al(6), and one O(1) atom. There are six inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to one Zr(8), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Zr(4), and one Al(3) atom. In the second Al site, Al(3) is bonded in a 10-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(5), two equivalent Zr(8), and one Al(2) atom. In the third Al site, Al(4) is bonded in a 10-coordinate geometry to one Zr(4), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(6), two equivalent Zr(7), and one Al(1) atom. In the fourth Al site, Al(5) is bonded in a 9-coordinate geometry to one Zr(5), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(6), and two equivalent Zr(7) atoms. In the fifth Al site, Al(6) is bonded in a 9-coordinate geometry to one Zr(6), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(8) atoms. In the sixth Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(7), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Zr(4), and one Al(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in an octahedral geometry to three equivalent Zr(5) and three equivalent Zr(8) atoms. In the second O site, O(2) is bonded in an octahedral geometry to three equivalent Zr(6) and three equivalent Zr(7) atoms. In the third O site, O(3) is bonded in an octahedral geometry to three equivalent Zr(3) and three equivalent Zr(4) atoms.
Zr10Al6O crystallizes in the trigonal P3m1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Al(1), one Al(2), one Al(3), one Al(4), one Al(5), and one Al(6) atom. The Zr(1)-Al(1) bond length is 2.91 Å. The Zr(1)-Al(2) bond length is 2.89 Å. The Zr(1)-Al(3) bond length is 2.86 Å. The Zr(1)-Al(4) bond length is 2.94 Å. The Zr(1)-Al(5) bond length is 2.96 Å. The Zr(1)-Al(6) bond length is 2.89 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Al(1), one Al(2), one Al(3), one Al(4), one Al(5), and one Al(6) atom. The Zr(2)-Al(1) bond length is 2.88 Å. The Zr(2)-Al(2) bond length is 2.91 Å. The Zr(2)-Al(3) bond length is 2.95 Å. The Zr(2)-Al(4) bond length is 2.87 Å. The Zr(2)-Al(5) bond length is 2.86 Å. The Zr(2)-Al(6) bond length is 2.93 Å. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to one Al(3), two equivalent Al(1), two equivalent Al(2), and one O(3) atom. The Zr(3)-Al(3) bond length is 3.04 Å. Both Zr(3)-Al(1) bond lengths are 2.86 Å. There is one shorter (2.99 Å) and one longer (3.25 Å) Zr(3)-Al(2) bond length. The Zr(3)-O(3) bond length is 2.39 Å. In the fourth Zr site, Zr(4) is bonded in a distorted single-bond geometry to one Al(4), two equivalent Al(1), two equivalent Al(2), and one O(3) atom. The Zr(4)-Al(4) bond length is 3.06 Å. There is one shorter (3.02 Å) and one longer (3.26 Å) Zr(4)-Al(1) bond length. Both Zr(4)-Al(2) bond lengths are 2.86 Å. The Zr(4)-O(3) bond length is 2.36 Å. In the fifth Zr site, Zr(5) is bonded in a distorted single-bond geometry to one Al(5), two equivalent Al(3), two equivalent Al(6), and one O(1) atom. The Zr(5)-Al(5) bond length is 3.02 Å. Both Zr(5)-Al(3) bond lengths are 2.87 Å. There is one shorter (3.09 Å) and one longer (3.17 Å) Zr(5)-Al(6) bond length. The Zr(5)-O(1) bond length is 2.36 Å. In the sixth Zr site, Zr(6) is bonded in a distorted single-bond geometry to one Al(6), two equivalent Al(4), two equivalent Al(5), and one O(2) atom. The Zr(6)-Al(6) bond length is 3.03 Å. Both Zr(6)-Al(4) bond lengths are 2.87 Å. There is one shorter (3.08 Å) and one longer (3.19 Å) Zr(6)-Al(5) bond length. The Zr(6)-O(2) bond length is 2.37 Å. In the seventh Zr site, Zr(7) is bonded in a distorted single-bond geometry to one Al(1), two equivalent Al(4), two equivalent Al(5), and one O(2) atom. The Zr(7)-Al(1) bond length is 3.06 Å. There is one shorter (2.99 Å) and one longer (3.30 Å) Zr(7)-Al(4) bond length. Both Zr(7)-Al(5) bond lengths are 2.86 Å. The Zr(7)-O(2) bond length is 2.35 Å. In the eighth Zr site, Zr(8) is bonded in a distorted single-bond geometry to one Al(2), two equivalent Al(3), two equivalent Al(6), and one O(1) atom. The Zr(8)-Al(2) bond length is 3.06 Å. There is one shorter (2.97 Å) and one longer (3.30 Å) Zr(8)-Al(3) bond length. Both Zr(8)-Al(6) bond lengths are 2.86 Å. The Zr(8)-O(1) bond length is 2.37 Å. There are six inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to one Zr(8), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Zr(4), and one Al(3) atom. The Al(2)-Al(3) bond length is 2.87 Å. In the second Al site, Al(3) is bonded in a 10-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(5), two equivalent Zr(8), and one Al(2) atom. In the third Al site, Al(4) is bonded in a 10-coordinate geometry to one Zr(4), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(6), two equivalent Zr(7), and one Al(1) atom. The Al(4)-Al(1) bond length is 2.91 Å. In the fourth Al site, Al(5) is bonded in a 9-coordinate geometry to one Zr(5), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(6), and two equivalent Zr(7) atoms. In the fifth Al site, Al(6) is bonded in a 9-coordinate geometry to one Zr(6), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(8) atoms. In the sixth Al site, Al(1) is bonded in a 10-coordinate geometry to one Zr(7), two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Zr(4), and one Al(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in an octahedral geometry to three equivalent Zr(5) and three equivalent Zr(8) atoms. In the second O site, O(2) is bonded in an octahedral geometry to three equivalent Zr(6) and three equivalent Zr(7) atoms. In the third O site, O(3) is bonded in an octahedral geometry to three equivalent Zr(3) and three equivalent Zr(4) atoms.