The compound described by CaMgSiO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Mg(1)O6 octahedra. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMgSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.241
_cell_length_b   6.870
_cell_length_c   9.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.869
_cell_formula_units_Z   4
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  0.036  0.750  0.350  1.0
  Ca  Ca1  1  0.964  0.250  0.650  1.0
  Ca  Ca2  1  0.536  0.250  0.150  1.0
  Ca  Ca3  1  0.464  0.750  0.850  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.500  0.500  0.500  1.0
  Si  Si8  1  0.043  0.250  0.317  1.0
  Si  Si9  1  0.457  0.250  0.817  1.0
  Si  Si10  1  0.543  0.750  0.183  1.0
  Si  Si11  1  0.957  0.750  0.683  1.0
  O  O12  1  0.749  0.250  0.384  1.0
  O  O13  1  0.199  0.442  0.374  1.0
  O  O14  1  0.249  0.750  0.116  1.0
  O  O15  1  0.199  0.058  0.374  1.0
  O  O16  1  0.699  0.558  0.126  1.0
  O  O17  1  0.751  0.250  0.884  1.0
  O  O18  1  0.801  0.558  0.626  1.0
  O  O19  1  0.251  0.750  0.616  1.0
  O  O20  1  0.938  0.750  0.864  1.0
  O  O21  1  0.801  0.942  0.626  1.0
  O  O22  1  0.301  0.058  0.874  1.0
  O  O23  1  0.062  0.250  0.136  1.0
  O  O24  1  0.438  0.250  0.636  1.0
  O  O25  1  0.301  0.442  0.874  1.0
  O  O26  1  0.699  0.942  0.126  1.0
  O  O27  1  0.562  0.750  0.364  1.0
[/CIF]
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The compound described by CaMgSiO4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Mg(1)O6 octahedra. Si(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mg(1), and one Si(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMgSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.241
_cell_length_b   6.870
_cell_length_c   9.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.869
_cell_formula_units_Z   4
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  0.036  0.750  0.350  1.0
  Ca  Ca1  1  0.964  0.250  0.650  1.0
  Ca  Ca2  1  0.536  0.250  0.150  1.0
  Ca  Ca3  1  0.464  0.750  0.850  1.0
  Mg  Mg4  1  0.500  0.000  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.500  0.500  0.500  1.0
  Si  Si8  1  0.043  0.250  0.317  1.0
  Si  Si9  1  0.457  0.250  0.817  1.0
  Si  Si10  1  0.543  0.750  0.183  1.0
  Si  Si11  1  0.957  0.750  0.683  1.0
  O  O12  1  0.749  0.250  0.384  1.0
  O  O13  1  0.199  0.442  0.374  1.0
  O  O14  1  0.249  0.750  0.116  1.0
  O  O15  1  0.199  0.058  0.374  1.0
  O  O16  1  0.699  0.558  0.126  1.0
  O  O17  1  0.751  0.250  0.884  1.0
  O  O18  1  0.801  0.558  0.626  1.0
  O  O19  1  0.251  0.750  0.616  1.0
  O  O20  1  0.938  0.750  0.864  1.0
  O  O21  1  0.801  0.942  0.626  1.0
  O  O22  1  0.301  0.058  0.874  1.0
  O  O23  1  0.062  0.250  0.136  1.0
  O  O24  1  0.438  0.250  0.636  1.0
  O  O25  1  0.301  0.442  0.874  1.0
  O  O26  1  0.699  0.942  0.126  1.0
  O  O27  1  0.562  0.750  0.364  1.0
[/CIF]
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