The material structure described by Mg6ZnCO8 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 Zn(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 C(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 Zn(1)O6 octahedra, edges with two equivalent C(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent C(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent C(1)O6 octahedra, edges with four equivalent Zn(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 Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one C(1) atom to form distorted OMg5C square pyramids that share corners with six equivalent O(2)Mg5C square pyramids, edges with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Zn(1), and two equivalent C(1) atoms to form distorted OMg2Zn2C2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(2)Mg5C square pyramids. 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)Mg2Zn2C2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZnCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.522
_cell_length_b   4.228
_cell_length_c   4.228
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.333
_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  0.246  0.000  0.500  1.0
  Mg  Mg3  1  0.754  0.000  0.500  1.0
  Mg  Mg4  1  0.246  0.500  0.000  1.0
  Mg  Mg5  1  0.754  0.500  0.000  1.0
  Zn  Zn6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.252  0.000  0.000  1.0
  O  O9  1  0.748  0.000  0.000  1.0
  O  O10  1  0.250  0.500  0.500  1.0
  O  O11  1  0.750  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 material structure described by Mg6ZnCO8 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 Zn(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 C(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 Zn(1)O6 octahedra, edges with two equivalent C(1)O6 octahedra, and edges with four equivalent Mg(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form ZnO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Zn(1)O6 octahedra, edges with four equivalent C(1)O6 octahedra, and edges with eight equivalent Mg(3)O6 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent C(1)O6 octahedra, edges with four equivalent Zn(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 Zn(1) atom to form OMg5Zn octahedra that share corners with six equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one C(1) atom to form distorted OMg5C square pyramids that share corners with six equivalent O(2)Mg5C square pyramids, edges with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the third O site, O(3) is bonded to two equivalent Mg(3), two equivalent Zn(1), and two equivalent C(1) atoms to form distorted OMg2Zn2C2 octahedra that share corners with two equivalent O(4)Mg6 octahedra, corners with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(3)Mg2Zn2C2 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, and edges with four equivalent O(2)Mg5C square pyramids. 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)Mg2Zn2C2 octahedra, corners with four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)Mg5Zn octahedra, edges with four equivalent O(4)Mg6 octahedra, and edges with four equivalent O(2)Mg5C square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZnCO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.522
_cell_length_b   4.228
_cell_length_c   4.228
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   152.333
_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  0.246  0.000  0.500  1.0
  Mg  Mg3  1  0.754  0.000  0.500  1.0
  Mg  Mg4  1  0.246  0.500  0.000  1.0
  Mg  Mg5  1  0.754  0.500  0.000  1.0
  Zn  Zn6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.252  0.000  0.000  1.0
  O  O9  1  0.748  0.000  0.000  1.0
  O  O10  1  0.250  0.500  0.500  1.0
  O  O11  1  0.750  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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