The material structure described by CaMg6CO8 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ca(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. 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 Ca(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 Ca(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)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 0-5°. C(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted CO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent C(1)O6 octahedra, edges with four equivalent Ca(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 Ca(1), one Mg(1), and four equivalent Mg(3) atoms to form OCaMg5 octahedra that share corners with six equivalent O(1)CaMg5 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 0-5°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one C(1) atom to form OMg5C square pyramids that share corners with six equivalent O(2)Mg5C square pyramids, edges with four equivalent O(1)CaMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Ca(1), two equivalent Mg(3), and two equivalent C(1) atoms. 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 four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)CaMg5 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_CaMg6CO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.652
_cell_length_b   4.331
_cell_length_c   4.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.305
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.252  0.000  0.500  1.0
  Mg  Mg4  1  0.748  0.000  0.500  1.0
  Mg  Mg5  1  0.252  0.500  0.000  1.0
  Mg  Mg6  1  0.748  0.500  0.000  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.264  0.000  0.000  1.0
  O  O9  1  0.736  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 CaMg6CO8 crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ca(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. 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 Ca(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 Ca(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(2)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 0-5°. C(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted CO6 octahedra that share corners with two equivalent Mg(2)O6 octahedra, corners with four equivalent C(1)O6 octahedra, edges with four equivalent Ca(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 Ca(1), one Mg(1), and four equivalent Mg(3) atoms to form OCaMg5 octahedra that share corners with six equivalent O(1)CaMg5 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 0-5°. In the second O site, O(2) is bonded to one Mg(2), four equivalent Mg(3), and one C(1) atom to form OMg5C square pyramids that share corners with six equivalent O(2)Mg5C square pyramids, edges with four equivalent O(1)CaMg5 octahedra, and edges with four equivalent O(4)Mg6 octahedra. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Ca(1), two equivalent Mg(3), and two equivalent C(1) atoms. 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 four equivalent O(4)Mg6 octahedra, edges with four equivalent O(1)CaMg5 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_CaMg6CO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.652
_cell_length_b   4.331
_cell_length_c   4.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.305
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.252  0.000  0.500  1.0
  Mg  Mg4  1  0.748  0.000  0.500  1.0
  Mg  Mg5  1  0.252  0.500  0.000  1.0
  Mg  Mg6  1  0.748  0.500  0.000  1.0
  C  C7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.264  0.000  0.000  1.0
  O  O9  1  0.736  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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