The material structure described by Ca5Mg crystallizes in the monoclinic Cm space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to two equivalent Ca(4) and two equivalent Mg(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent Ca(4) and two equivalent Mg(1) atoms. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to three equivalent Ca(4) and two equivalent Mg(1) atoms. In the fourth Ca site, Ca(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), three equivalent Ca(3), and three equivalent Ca(5) atoms to form a mixture of distorted face, corner, and edge-sharing CaCa12 cuboctahedra. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to three equivalent Ca(4) and two equivalent Mg(1) atoms. Mg(1) is bonded in a body-centered cubic geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.995
_cell_length_b   6.995
_cell_length_c   9.451
_cell_angle_alpha   69.939
_cell_angle_beta   69.939
_cell_angle_gamma   33.386
_symmetry_Int_Tables_number   1
_cell_volume   237.571
_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  0.996  0.996  0.074  1.0
  Ca  Ca1  1  0.285  0.285  0.366  1.0
  Ca  Ca2  1  0.969  0.969  0.527  1.0
  Ca  Ca3  1  0.639  0.639  0.719  1.0
  Ca  Ca4  1  0.306  0.306  0.921  1.0
  Mg  Mg5  1  0.638  0.638  0.226  1.0
[/CIF]
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The material structure described by Ca5Mg crystallizes in the monoclinic Cm space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 2-coordinate geometry to two equivalent Ca(4) and two equivalent Mg(1) atoms. In the second Ca site, Ca(2) is bonded in a 2-coordinate geometry to two equivalent Ca(4) and two equivalent Mg(1) atoms. In the third Ca site, Ca(3) is bonded in a 2-coordinate geometry to three equivalent Ca(4) and two equivalent Mg(1) atoms. In the fourth Ca site, Ca(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(4), three equivalent Ca(3), and three equivalent Ca(5) atoms to form a mixture of distorted face, corner, and edge-sharing CaCa12 cuboctahedra. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to three equivalent Ca(4) and two equivalent Mg(1) atoms. Mg(1) is bonded in a body-centered cubic geometry to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.995
_cell_length_b   6.995
_cell_length_c   9.451
_cell_angle_alpha   69.939
_cell_angle_beta   69.939
_cell_angle_gamma   33.386
_symmetry_Int_Tables_number   1
_cell_volume   237.571
_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  0.996  0.996  0.074  1.0
  Ca  Ca1  1  0.285  0.285  0.366  1.0
  Ca  Ca2  1  0.969  0.969  0.527  1.0
  Ca  Ca3  1  0.639  0.639  0.719  1.0
  Ca  Ca4  1  0.306  0.306  0.921  1.0
  Mg  Mg5  1  0.638  0.638  0.226  1.0
[/CIF]
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