The material structure described by NaCaSiO4 crystallizes in the orthorhombic C222_1 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ca(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_NaCaSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.423
_cell_length_c   7.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.540
_symmetry_Int_Tables_number   1
_cell_volume   189.634
_cell_formula_units_Z   2
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
  Na  Na0  1  0.682  0.318  0.750  1.0
  Na  Na1  1  0.318  0.682  0.250  1.0
  Ca  Ca2  1  0.996  0.996  0.000  1.0
  Ca  Ca3  1  0.004  0.004  0.500  1.0
  Si  Si4  1  0.356  0.644  0.750  1.0
  Si  Si5  1  0.644  0.356  0.250  1.0
  O  O6  1  0.693  0.780  0.744  1.0
  O  O7  1  0.780  0.693  0.256  1.0
  O  O8  1  0.307  0.220  0.244  1.0
  O  O9  1  0.220  0.307  0.756  1.0
  O  O10  1  0.274  0.770  0.937  1.0
  O  O11  1  0.770  0.274  0.063  1.0
  O  O12  1  0.726  0.230  0.437  1.0
  O  O13  1  0.230  0.726  0.563  1.0
[/CIF]
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The material structure described by NaCaSiO4 crystallizes in the orthorhombic C222_1 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with two equivalent Ca(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Ca(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_NaCaSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.423
_cell_length_b   5.423
_cell_length_c   7.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.540
_symmetry_Int_Tables_number   1
_cell_volume   189.634
_cell_formula_units_Z   2
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
  Na  Na0  1  0.682  0.318  0.750  1.0
  Na  Na1  1  0.318  0.682  0.250  1.0
  Ca  Ca2  1  0.996  0.996  0.000  1.0
  Ca  Ca3  1  0.004  0.004  0.500  1.0
  Si  Si4  1  0.356  0.644  0.750  1.0
  Si  Si5  1  0.644  0.356  0.250  1.0
  O  O6  1  0.693  0.780  0.744  1.0
  O  O7  1  0.780  0.693  0.256  1.0
  O  O8  1  0.307  0.220  0.244  1.0
  O  O9  1  0.220  0.307  0.756  1.0
  O  O10  1  0.274  0.770  0.937  1.0
  O  O11  1  0.770  0.274  0.063  1.0
  O  O12  1  0.726  0.230  0.437  1.0
  O  O13  1  0.230  0.726  0.563  1.0
[/CIF]
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