The material structure described by Ca3V2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(3), and five equivalent O(1) atoms. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 16-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one V(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Ca3V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.998
_cell_length_b   9.998
_cell_length_c   5.347
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.881
_symmetry_Int_Tables_number   1
_cell_volume   276.254
_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  0.240  0.240  0.276  1.0
  Ca  Ca1  1  0.760  0.760  0.776  1.0
  Ca  Ca2  1  0.050  0.422  0.227  1.0
  Ca  Ca3  1  0.950  0.578  0.727  1.0
  Ca  Ca4  1  0.422  0.050  0.227  1.0
  Ca  Ca5  1  0.578  0.950  0.727  1.0
  V  V6  1  0.843  0.647  0.247  1.0
  V  V7  1  0.157  0.353  0.747  1.0
  V  V8  1  0.353  0.157  0.747  1.0
  V  V9  1  0.647  0.843  0.247  1.0
  O  O10  1  0.601  0.995  0.258  1.0
  O  O11  1  0.399  0.005  0.758  1.0
  O  O12  1  0.005  0.399  0.758  1.0
  O  O13  1  0.995  0.601  0.258  1.0
  O  O14  1  0.422  0.637  0.969  1.0
  O  O15  1  0.578  0.363  0.469  1.0
  O  O16  1  0.363  0.578  0.469  1.0
  O  O17  1  0.637  0.422  0.969  1.0
  O  O18  1  0.943  0.116  0.030  1.0
  O  O19  1  0.057  0.884  0.530  1.0
  O  O20  1  0.695  0.695  0.242  1.0
  O  O21  1  0.305  0.305  0.742  1.0
  O  O22  1  0.116  0.943  0.030  1.0
  O  O23  1  0.884  0.057  0.530  1.0
[/CIF]
.
The material structure described by Ca3V2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(3), and five equivalent O(1) atoms. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 16-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Ca(2) and one V(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_Ca3V2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.998
_cell_length_b   9.998
_cell_length_c   5.347
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.881
_symmetry_Int_Tables_number   1
_cell_volume   276.254
_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  0.240  0.240  0.276  1.0
  Ca  Ca1  1  0.760  0.760  0.776  1.0
  Ca  Ca2  1  0.050  0.422  0.227  1.0
  Ca  Ca3  1  0.950  0.578  0.727  1.0
  Ca  Ca4  1  0.422  0.050  0.227  1.0
  Ca  Ca5  1  0.578  0.950  0.727  1.0
  V  V6  1  0.843  0.647  0.247  1.0
  V  V7  1  0.157  0.353  0.747  1.0
  V  V8  1  0.353  0.157  0.747  1.0
  V  V9  1  0.647  0.843  0.247  1.0
  O  O10  1  0.601  0.995  0.258  1.0
  O  O11  1  0.399  0.005  0.758  1.0
  O  O12  1  0.005  0.399  0.758  1.0
  O  O13  1  0.995  0.601  0.258  1.0
  O  O14  1  0.422  0.637  0.969  1.0
  O  O15  1  0.578  0.363  0.469  1.0
  O  O16  1  0.363  0.578  0.469  1.0
  O  O17  1  0.637  0.422  0.969  1.0
  O  O18  1  0.943  0.116  0.030  1.0
  O  O19  1  0.057  0.884  0.530  1.0
  O  O20  1  0.695  0.695  0.242  1.0
  O  O21  1  0.305  0.305  0.742  1.0
  O  O22  1  0.116  0.943  0.030  1.0
  O  O23  1  0.884  0.057  0.530  1.0
[/CIF]
.