The crystal structure described by Mg6TiCrO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Ti(1) atom to form OMg5Ti octahedra that share corners with six equivalent O(1)Mg5Ti octahedra, edges with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Cr(1) atom to form OMg5Cr octahedra that share corners with six equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Ti(1), and two equivalent Cr(1) atoms to form OMg2Ti2Cr2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, and edges with four equivalent O(1)Mg5Ti octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Ti2Cr2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6TiCrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.835
_cell_length_b   4.252
_cell_length_c   4.252
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.755
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.256  0.000  0.500  1.0
  Mg  Mg3  1  0.744  0.000  0.500  1.0
  Mg  Mg4  1  0.256  0.500  0.000  1.0
  Mg  Mg5  1  0.744  0.500  0.000  1.0
  Ti  Ti6  1  0.000  0.000  0.000  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.254  0.000  0.000  1.0
  O  O9  1  0.746  0.000  0.000  1.0
  O  O10  1  0.265  0.500  0.500  1.0
  O  O11  1  0.735  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Mg6TiCrO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Mg(2)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Mg(2)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent Mg(3)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), four equivalent Mg(3), and one Ti(1) atom to form OMg5Ti octahedra that share corners with six equivalent O(1)Mg5Ti octahedra, edges with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one Cr(1) atom to form OMg5Cr octahedra that share corners with six equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Ti(1), and two equivalent Cr(1) atoms to form OMg2Ti2Cr2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(3)Mg2Ti2Cr2 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, and edges with four equivalent O(1)Mg5Ti octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form OMg6 octahedra that share corners with two equivalent O(3)Mg2Ti2Cr2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(2)Mg5Cr octahedra, edges with four equivalent O(1)Mg5Ti octahedra, and edges with four equivalent O(4)Mg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6TiCrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.835
_cell_length_b   4.252
_cell_length_c   4.252
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.755
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.500  1.0
  Mg  Mg2  1  0.256  0.000  0.500  1.0
  Mg  Mg3  1  0.744  0.000  0.500  1.0
  Mg  Mg4  1  0.256  0.500  0.000  1.0
  Mg  Mg5  1  0.744  0.500  0.000  1.0
  Ti  Ti6  1  0.000  0.000  0.000  1.0
  Cr  Cr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.254  0.000  0.000  1.0
  O  O9  1  0.746  0.000  0.000  1.0
  O  O10  1  0.265  0.500  0.500  1.0
  O  O11  1  0.735  0.500  0.500  1.0
  O  O12  1  0.000  0.000  0.500  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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