The structure described by Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Zr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Ca3Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.437
_cell_length_b   10.437
_cell_length_c   5.821
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.705
_symmetry_Int_Tables_number   1
_cell_volume   338.794
_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
  Ca  Ca0  1  0.938  0.553  0.750  1.0
  Ca  Ca1  1  0.447  0.062  0.250  1.0
  Ca  Ca2  1  0.723  0.723  0.750  1.0
  Ca  Ca3  1  0.277  0.277  0.250  1.0
  Ca  Ca4  1  0.553  0.938  0.750  1.0
  Ca  Ca5  1  0.062  0.447  0.250  1.0
  Zr  Zr6  1  0.856  0.653  0.250  1.0
  Zr  Zr7  1  0.347  0.144  0.750  1.0
  Zr  Zr8  1  0.144  0.347  0.750  1.0
  Zr  Zr9  1  0.653  0.856  0.250  1.0
  O  O10  1  0.872  0.128  0.000  1.0
  O  O11  1  0.872  0.128  0.500  1.0
  O  O12  1  0.845  0.443  0.250  1.0
  O  O13  1  0.557  0.155  0.750  1.0
  O  O14  1  0.576  0.424  0.000  1.0
  O  O15  1  0.576  0.424  0.500  1.0
  O  O16  1  0.872  0.872  0.250  1.0
  O  O17  1  0.128  0.128  0.750  1.0
  O  O18  1  0.424  0.576  0.500  1.0
  O  O19  1  0.424  0.576  0.000  1.0
  O  O20  1  0.155  0.557  0.750  1.0
  O  O21  1  0.443  0.845  0.250  1.0
  O  O22  1  0.128  0.872  0.500  1.0
  O  O23  1  0.128  0.872  0.000  1.0
[/CIF]
.
The structure described by Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Zr(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(2) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Ca3Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.437
_cell_length_b   10.437
_cell_length_c   5.821
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.705
_symmetry_Int_Tables_number   1
_cell_volume   338.794
_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
  Ca  Ca0  1  0.938  0.553  0.750  1.0
  Ca  Ca1  1  0.447  0.062  0.250  1.0
  Ca  Ca2  1  0.723  0.723  0.750  1.0
  Ca  Ca3  1  0.277  0.277  0.250  1.0
  Ca  Ca4  1  0.553  0.938  0.750  1.0
  Ca  Ca5  1  0.062  0.447  0.250  1.0
  Zr  Zr6  1  0.856  0.653  0.250  1.0
  Zr  Zr7  1  0.347  0.144  0.750  1.0
  Zr  Zr8  1  0.144  0.347  0.750  1.0
  Zr  Zr9  1  0.653  0.856  0.250  1.0
  O  O10  1  0.872  0.128  0.000  1.0
  O  O11  1  0.872  0.128  0.500  1.0
  O  O12  1  0.845  0.443  0.250  1.0
  O  O13  1  0.557  0.155  0.750  1.0
  O  O14  1  0.576  0.424  0.000  1.0
  O  O15  1  0.576  0.424  0.500  1.0
  O  O16  1  0.872  0.872  0.250  1.0
  O  O17  1  0.128  0.128  0.750  1.0
  O  O18  1  0.424  0.576  0.500  1.0
  O  O19  1  0.424  0.576  0.000  1.0
  O  O20  1  0.155  0.557  0.750  1.0
  O  O21  1  0.443  0.845  0.250  1.0
  O  O22  1  0.128  0.872  0.500  1.0
  O  O23  1  0.128  0.872  0.000  1.0
[/CIF]
.