MnAlO3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O5 trigonal bipyramids, corners with three equivalent Mn(2)O5 trigonal bipyramids, corners with three equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, corners with three equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and  an edgeedge with one Al(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O5 trigonal bipyramids, corners with three equivalent Mn(1)O5 trigonal bipyramids, corners with three equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Al(3)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Al(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Al(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Al(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. In the third Al site, Al(3) is bonded to one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Al(1) atom to form distorted OMn3Al trigonal pyramids that share corners with two equivalent O(5)MnAl3 trigonal pyramids, corners with three equivalent O(2)Mn3Al trigonal pyramids, corners with three equivalent O(3)Mn3Al trigonal pyramids, and  an edgeedge with one O(8)MnAl3 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Al(2) atom to form distorted OMn3Al trigonal pyramids that share corners with two equivalent O(5)MnAl3 trigonal pyramids, corners with three equivalent O(1)Mn3Al trigonal pyramids, corners with three equivalent O(3)Mn3Al trigonal pyramids, and  an edgeedge with one O(8)MnAl3 tetrahedra. In the third O site, O(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Al(3) atom to form distorted OMn3Al trigonal pyramids that share corners with two equivalent O(8)MnAl3 tetrahedra, corners with three equivalent O(1)Mn3Al trigonal pyramids, corners with three equivalent O(2)Mn3Al trigonal pyramids, and  an edgeedge with one O(5)MnAl3 trigonal pyramid. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded to one Mn(2), one Al(1), one Al(2), and one Al(3) atom to form OMnAl3 trigonal pyramids that share corners with two equivalent O(8)MnAl3 tetrahedra, corners with two equivalent O(1)Mn3Al trigonal pyramids, corners with two equivalent O(2)Mn3Al trigonal pyramids,  an edgeedge with one O(8)MnAl3 tetrahedra, and  an edgeedge with one O(3)Mn3Al trigonal pyramid. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Al(1), and one Al(3) atom. In the eighth O site, O(8) is bonded to one Mn(2), one Al(1), one Al(2), and one Al(3) atom to form OMnAl3 tetrahedra that share corners with two equivalent O(3)Mn3Al trigonal pyramids, corners with two equivalent O(5)MnAl3 trigonal pyramids,  an edgeedge with one O(1)Mn3Al trigonal pyramid,  an edgeedge with one O(2)Mn3Al trigonal pyramid, and  an edgeedge with one O(5)MnAl3 trigonal pyramid. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Al(2), and one Al(3) atom.
MnAlO3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with two equivalent Al(3)O5 trigonal bipyramids, corners with three equivalent Mn(2)O5 trigonal bipyramids, corners with three equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Mn(1)-O(1) bond length is 2.16 Å. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(3) bond length is 2.00 Å. The Mn(1)-O(4) bond length is 1.90 Å. The Mn(1)-O(7) bond length is 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Al(3)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, corners with three equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and  an edgeedge with one Al(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(2) bond length is 1.97 Å. The Mn(2)-O(3) bond length is 2.22 Å. The Mn(2)-O(5) bond length is 1.89 Å. The Mn(2)-O(8) bond length is 1.89 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O5 trigonal bipyramids, corners with three equivalent Mn(1)O5 trigonal bipyramids, corners with three equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Mn(3)-O(1) bond length is 1.95 Å. The Mn(3)-O(2) bond length is 2.17 Å. The Mn(3)-O(3) bond length is 1.99 Å. The Mn(3)-O(6) bond length is 1.91 Å. The Mn(3)-O(9) bond length is 1.90 Å. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(2)O6 octahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Al(3)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Al(2)O6 octahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Al(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. The Al(1)-O(1) bond length is 2.07 Å. The Al(1)-O(4) bond length is 1.99 Å. The Al(1)-O(5) bond length is 2.08 Å. The Al(1)-O(6) bond length is 1.89 Å. The Al(1)-O(7) bond length is 1.91 Å. The Al(1)-O(8) bond length is 2.09 Å. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form distorted AlO6 octahedra that share corners with two equivalent Al(1)O6 octahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Al(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Al(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. The Al(2)-O(2) bond length is 2.07 Å. The Al(2)-O(4) bond length is 1.88 Å. The Al(2)-O(5) bond length is 2.07 Å. The Al(2)-O(6) bond length is 2.01 Å. The Al(2)-O(8) bond length is 2.11 Å. The Al(2)-O(9) bond length is 1.90 Å. In the third Al site, Al(3) is bonded to one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form AlO5 trigonal bipyramids that share  a cornercorner with one Al(1)O6 octahedra,  a cornercorner with one Al(2)O6 octahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Al(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. The Al(3)-O(3) bond length is 1.90 Å. The Al(3)-O(5) bond length is 2.02 Å. The Al(3)-O(7) bond length is 1.81 Å. The Al(3)-O(8) bond length is 1.85 Å. The Al(3)-O(9) bond length is 1.81 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Al(1) atom to form distorted OMn3Al trigonal pyramids that share corners with two equivalent O(5)MnAl3 trigonal pyramids, corners with three equivalent O(2)Mn3Al trigonal pyramids, corners with three equivalent O(3)Mn3Al trigonal pyramids, and  an edgeedge with one O(8)MnAl3 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Al(2) atom to form distorted OMn3Al trigonal pyramids that share corners with two equivalent O(5)MnAl3 trigonal pyramids, corners with three equivalent O(1)Mn3Al trigonal pyramids, corners with three equivalent O(3)Mn3Al trigonal pyramids, and  an edgeedge with one O(8)MnAl3 tetrahedra. In the third O site, O(3) is bonded to one Mn(1), one Mn(2), one Mn(3), and one Al(3) atom to form distorted OMn3Al trigonal pyramids that share corners with two equivalent O(8)MnAl3 tetrahedra, corners with three equivalent O(1)Mn3Al trigonal pyramids, corners with three equivalent O(2)Mn3Al trigonal pyramids, and  an edgeedge with one O(5)MnAl3 trigonal pyramid. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Al(1), and one Al(2) atom. In the fifth O site, O(5) is bonded to one Mn(2), one Al(1), one Al(2), and one Al(3) atom to form OMnAl3 trigonal pyramids that share corners with two equivalent O(8)MnAl3 tetrahedra, corners with two equivalent O(1)Mn3Al trigonal pyramids, corners with two equivalent O(2)Mn3Al trigonal pyramids,  an edgeedge with one O(8)MnAl3 tetrahedra, and  an edgeedge with one O(3)Mn3Al trigonal pyramid. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(3), one Al(1), and one Al(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Al(1), and one Al(3) atom. In the eighth O site, O(8) is bonded to one Mn(2), one Al(1), one Al(2), and one Al(3) atom to form OMnAl3 tetrahedra that share corners with two equivalent O(3)Mn3Al trigonal pyramids, corners with two equivalent O(5)MnAl3 trigonal pyramids,  an edgeedge with one O(1)Mn3Al trigonal pyramid,  an edgeedge with one O(2)Mn3Al trigonal pyramid, and  an edgeedge with one O(5)MnAl3 trigonal pyramid. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Al(2), and one Al(3) atom.