Y3Al6B3Si6H3O31 crystallizes in the trigonal R3m space group. Y(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form distorted YO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Y(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. Al(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form AlO6 octahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Si(1)O4 tetrahedra,  an edgeedge with one Y(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(8) atoms. Si(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-60°. H(1) is bonded in a single-bond geometry to one O(2) atom. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one Y(1), two equivalent Al(1), and one H(1) atom. In the second O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one B(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the fourth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one Si(1) atom. In the fifth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y(1) atoms. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the seventh O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the eighth O site, O(1) is bonded in a distorted trigonal planar geometry to one Y(1), one Al(1), and one Si(1) atom.
Y3Al6B3Si6H3O31 crystallizes in the trigonal R3m space group. Y(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form distorted YO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Y(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The Y(1)-O(2) bond length is 2.30 Å. The Y(1)-O(6) bond length is 2.16 Å. Both Y(1)-O(1) bond lengths are 2.29 Å. Both Y(1)-O(3) bond lengths are 2.23 Å. Al(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(8) atoms to form AlO6 octahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with three equivalent Si(1)O4 tetrahedra,  an edgeedge with one Y(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. The Al(1)-O(1) bond length is 1.88 Å. The Al(1)-O(2) bond length is 2.12 Å. There is one shorter (1.91 Å) and one longer (1.97 Å) Al(1)-O(5) bond length. There is one shorter (1.88 Å) and one longer (1.98 Å) Al(1)-O(8) bond length. B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(8) atoms. The B(1)-O(3) bond length is 1.36 Å. Both B(1)-O(8) bond lengths are 1.41 Å. Si(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Y(1)O6 octahedra, corners with three equivalent Al(1)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-60°. The Si(1)-O(1) bond length is 1.64 Å. The Si(1)-O(4) bond length is 1.65 Å. The Si(1)-O(5) bond length is 1.66 Å. The Si(1)-O(7) bond length is 1.66 Å. H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.98 Å. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one Y(1), two equivalent Al(1), and one H(1) atom. In the second O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y(1) and one B(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the fourth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one Si(1) atom. In the fifth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y(1) atoms. In the sixth O site, O(7) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the seventh O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the eighth O site, O(1) is bonded in a distorted trigonal planar geometry to one Y(1), one Al(1), and one Si(1) atom.