NaFe3Al6B3Si6O31 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. Al(1) is bonded to one O(3), one O(6), two equivalent O(7), 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 Fe(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(8) atoms. Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(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 49-57°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the second O site, O(5) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Al(1), and one Si(1) atom. In the fourth O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one Si(1) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the sixth O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Fe(1) atoms. In the seventh O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(1), and one B(1) atom. In the eighth O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Al(1) atoms.
NaFe3Al6B3Si6O31 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms. All Na(1)-O(2) bond lengths are 2.58 Å. All Na(1)-O(4) bond lengths are 2.79 Å. All Na(1)-O(5) bond lengths are 2.74 Å. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 1.97 Å. Both Fe(1)-O(2) bond lengths are 2.06 Å. Both Fe(1)-O(6) bond lengths are 2.04 Å. Al(1) is bonded to one O(3), one O(6), two equivalent O(7), 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 Fe(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. The Al(1)-O(3) bond length is 1.90 Å. The Al(1)-O(6) bond length is 1.93 Å. There is one shorter (1.90 Å) and one longer (2.02 Å) Al(1)-O(7) bond length. There is one shorter (1.91 Å) and one longer (1.94 Å) Al(1)-O(8) bond length. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(8) atoms. The B(1)-O(2) bond length is 1.39 Å. Both B(1)-O(8) bond lengths are 1.38 Å. Si(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(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 49-57°. The Si(1)-O(4) bond length is 1.64 Å. The Si(1)-O(5) bond length is 1.64 Å. The Si(1)-O(6) bond length is 1.63 Å. The Si(1)-O(7) bond length is 1.62 Å. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Na(1) and two equivalent Si(1) atoms. In the second O site, O(5) is bonded in a 2-coordinate geometry to one Na(1) and two equivalent Si(1) atoms. In the third O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Al(1), and one Si(1) atom. In the fourth O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one Si(1) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the sixth O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Fe(1) atoms. In the seventh O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Fe(1), and one B(1) atom. In the eighth O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(1) and two equivalent Al(1) atoms.