The material structure described by CrAl3O6 is Ilmenite-like structured and crystallizes in the monoclinic Pc space group. Cr(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form CrO6 octahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Al(3)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  a faceface with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form AlO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with four equivalent Al(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the second Al site, Al(2) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form AlO6 octahedra that share  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Al(1)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  a faceface with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the third Al site, Al(3) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form AlO6 octahedra that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and  a faceface with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Cr(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Al(3), and two equivalent Al(2) atoms. In the third O site, O(3) is bonded to one Al(1), one Al(2), and two equivalent Al(3) atoms to form distorted OAl4 trigonal pyramids that share corners with two equivalent O(4)Al3Cr trigonal pyramids, corners with two equivalent O(3)Al4 trigonal pyramids, corners with four equivalent O(5)Al3Cr trigonal pyramids, and  an edgeedge with one O(4)Al3Cr trigonal pyramid. In the fourth O site, O(4) is bonded to one Cr(1), one Al(3), and two equivalent Al(1) atoms to form distorted OAl3Cr trigonal pyramids that share corners with two equivalent O(4)Al3Cr trigonal pyramids, corners with two equivalent O(5)Al3Cr trigonal pyramids, corners with two equivalent O(3)Al4 trigonal pyramids,  an edgeedge with one O(5)Al3Cr trigonal pyramid, and  an edgeedge with one O(3)Al4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Cr(1), one Al(1), one Al(2), and one Al(3) atom to form distorted OAl3Cr trigonal pyramids that share corners with two equivalent O(4)Al3Cr trigonal pyramids, corners with four equivalent O(3)Al4 trigonal pyramids, and  an edgeedge with one O(4)Al3Cr trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Cr(1), one Al(1), one Al(2), and one Al(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al3CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   4.815
_cell_length_c   7.088
_cell_angle_alpha   90.000
_cell_angle_beta   95.737
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.943
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.295  0.002  0.853  1.0
  Al  Al1  1  0.801  0.502  0.850  1.0
  Al  Al2  1  0.204  0.502  0.647  1.0
  Al  Al3  1  0.295  0.998  0.353  1.0
  Al  Al4  1  0.801  0.498  0.350  1.0
  Al  Al5  1  0.204  0.498  0.147  1.0
  Cr  Cr6  1  0.700  0.002  0.650  1.0
  Cr  Cr7  1  0.700  0.998  0.150  1.0
  O  O8  1  0.646  0.165  0.898  1.0
  O  O9  1  0.852  0.362  0.595  1.0
  O  O10  1  0.153  0.343  0.903  1.0
  O  O11  1  0.338  0.154  0.595  1.0
  O  O12  1  0.500  0.690  0.754  1.0
  O  O13  1  0.010  0.800  0.756  1.0
  O  O14  1  0.500  0.310  0.254  1.0
  O  O15  1  0.646  0.835  0.398  1.0
  O  O16  1  0.852  0.638  0.095  1.0
  O  O17  1  0.153  0.657  0.403  1.0
  O  O18  1  0.010  0.200  0.256  1.0
  O  O19  1  0.338  0.846  0.095  1.0
[/CIF]
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The material structure described by CrAl3O6 is Ilmenite-like structured and crystallizes in the monoclinic Pc space group. Cr(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form CrO6 octahedra that share  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Al(3)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, edges with two equivalent Al(2)O6 octahedra, and  a faceface with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form AlO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with four equivalent Al(2)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra, edges with two equivalent Al(3)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the second Al site, Al(2) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form AlO6 octahedra that share  a cornercorner with one Al(3)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Al(2)O6 octahedra, corners with four equivalent Al(1)O6 octahedra,  an edgeedge with one Al(3)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and  a faceface with one Al(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-62°. In the third Al site, Al(3) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form AlO6 octahedra that share  a cornercorner with one Al(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Al(3)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra,  an edgeedge with one Al(2)O6 octahedra, edges with two equivalent Al(1)O6 octahedra, and  a faceface with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Cr(1), one Al(1), and one Al(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Al(3), and two equivalent Al(2) atoms. In the third O site, O(3) is bonded to one Al(1), one Al(2), and two equivalent Al(3) atoms to form distorted OAl4 trigonal pyramids that share corners with two equivalent O(4)Al3Cr trigonal pyramids, corners with two equivalent O(3)Al4 trigonal pyramids, corners with four equivalent O(5)Al3Cr trigonal pyramids, and  an edgeedge with one O(4)Al3Cr trigonal pyramid. In the fourth O site, O(4) is bonded to one Cr(1), one Al(3), and two equivalent Al(1) atoms to form distorted OAl3Cr trigonal pyramids that share corners with two equivalent O(4)Al3Cr trigonal pyramids, corners with two equivalent O(5)Al3Cr trigonal pyramids, corners with two equivalent O(3)Al4 trigonal pyramids,  an edgeedge with one O(5)Al3Cr trigonal pyramid, and  an edgeedge with one O(3)Al4 trigonal pyramid. In the fifth O site, O(5) is bonded to one Cr(1), one Al(1), one Al(2), and one Al(3) atom to form distorted OAl3Cr trigonal pyramids that share corners with two equivalent O(4)Al3Cr trigonal pyramids, corners with four equivalent O(3)Al4 trigonal pyramids, and  an edgeedge with one O(4)Al3Cr trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Cr(1), one Al(1), one Al(2), and one Al(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al3CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.181
_cell_length_b   4.815
_cell_length_c   7.088
_cell_angle_alpha   90.000
_cell_angle_beta   95.737
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.943
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.295  0.002  0.853  1.0
  Al  Al1  1  0.801  0.502  0.850  1.0
  Al  Al2  1  0.204  0.502  0.647  1.0
  Al  Al3  1  0.295  0.998  0.353  1.0
  Al  Al4  1  0.801  0.498  0.350  1.0
  Al  Al5  1  0.204  0.498  0.147  1.0
  Cr  Cr6  1  0.700  0.002  0.650  1.0
  Cr  Cr7  1  0.700  0.998  0.150  1.0
  O  O8  1  0.646  0.165  0.898  1.0
  O  O9  1  0.852  0.362  0.595  1.0
  O  O10  1  0.153  0.343  0.903  1.0
  O  O11  1  0.338  0.154  0.595  1.0
  O  O12  1  0.500  0.690  0.754  1.0
  O  O13  1  0.010  0.800  0.756  1.0
  O  O14  1  0.500  0.310  0.254  1.0
  O  O15  1  0.646  0.835  0.398  1.0
  O  O16  1  0.852  0.638  0.095  1.0
  O  O17  1  0.153  0.657  0.403  1.0
  O  O18  1  0.010  0.200  0.256  1.0
  O  O19  1  0.338  0.846  0.095  1.0
[/CIF]
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