The structure described by CaZrSi2O7 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(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 Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.595
_cell_length_c   4.747
_cell_angle_alpha   82.777
_cell_angle_beta   82.777
_cell_angle_gamma   103.676
_symmetry_Int_Tables_number   1
_cell_volume   141.339
_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  0.295  0.705  0.500  1.0
  Zr  Zr1  1  0.684  0.316  0.500  1.0
  Si  Si2  1  0.795  0.780  0.917  1.0
  Si  Si3  1  0.220  0.205  0.083  1.0
  O  O4  1  0.884  0.592  0.709  1.0
  O  O5  1  0.408  0.116  0.291  1.0
  O  O6  1  0.656  0.963  0.736  1.0
  O  O7  1  0.037  0.344  0.264  1.0
  O  O8  1  0.059  0.941  0.000  1.0
  O  O9  1  0.377  0.375  0.783  1.0
  O  O10  1  0.625  0.623  0.217  1.0
[/CIF]
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The structure described by CaZrSi2O7 crystallizes in the monoclinic C2 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(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 Zr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Si(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ca(1), one Zr(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.595
_cell_length_b   5.595
_cell_length_c   4.747
_cell_angle_alpha   82.777
_cell_angle_beta   82.777
_cell_angle_gamma   103.676
_symmetry_Int_Tables_number   1
_cell_volume   141.339
_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  0.295  0.705  0.500  1.0
  Zr  Zr1  1  0.684  0.316  0.500  1.0
  Si  Si2  1  0.795  0.780  0.917  1.0
  Si  Si3  1  0.220  0.205  0.083  1.0
  O  O4  1  0.884  0.592  0.709  1.0
  O  O5  1  0.408  0.116  0.291  1.0
  O  O6  1  0.656  0.963  0.736  1.0
  O  O7  1  0.037  0.344  0.264  1.0
  O  O8  1  0.059  0.941  0.000  1.0
  O  O9  1  0.377  0.375  0.783  1.0
  O  O10  1  0.625  0.623  0.217  1.0
[/CIF]
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