The material described by Ca3Mn2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent O(4) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ca(2) and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca3Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.013
_cell_length_b   10.013
_cell_length_c   5.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.478
_symmetry_Int_Tables_number   1
_cell_volume   279.746
_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  0.741  0.741  0.250  1.0
  Ca  Ca1  1  0.259  0.259  0.750  1.0
  Ca  Ca2  1  0.923  0.551  0.250  1.0
  Ca  Ca3  1  0.551  0.923  0.250  1.0
  Ca  Ca4  1  0.449  0.077  0.750  1.0
  Ca  Ca5  1  0.077  0.449  0.750  1.0
  Mn  Mn6  1  0.149  0.347  0.250  1.0
  Mn  Mn7  1  0.347  0.149  0.250  1.0
  Mn  Mn8  1  0.851  0.653  0.750  1.0
  Mn  Mn9  1  0.653  0.851  0.750  1.0
  O  O10  1  0.493  0.886  0.750  1.0
  O  O11  1  0.886  0.493  0.750  1.0
  O  O12  1  0.507  0.114  0.250  1.0
  O  O13  1  0.114  0.507  0.250  1.0
  O  O14  1  0.418  0.582  0.500  1.0
  O  O15  1  0.582  0.418  0.000  1.0
  O  O16  1  0.582  0.418  0.500  1.0
  O  O17  1  0.418  0.582  0.000  1.0
  O  O18  1  0.884  0.116  0.500  1.0
  O  O19  1  0.116  0.884  0.000  1.0
  O  O20  1  0.168  0.168  0.250  1.0
  O  O21  1  0.832  0.832  0.750  1.0
  O  O22  1  0.884  0.116  0.000  1.0
  O  O23  1  0.116  0.884  0.500  1.0
[/CIF]
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The material described by Ca3Mn2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to three equivalent O(4) and four equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Ca(2) and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca3Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.013
_cell_length_b   10.013
_cell_length_c   5.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.478
_symmetry_Int_Tables_number   1
_cell_volume   279.746
_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  0.741  0.741  0.250  1.0
  Ca  Ca1  1  0.259  0.259  0.750  1.0
  Ca  Ca2  1  0.923  0.551  0.250  1.0
  Ca  Ca3  1  0.551  0.923  0.250  1.0
  Ca  Ca4  1  0.449  0.077  0.750  1.0
  Ca  Ca5  1  0.077  0.449  0.750  1.0
  Mn  Mn6  1  0.149  0.347  0.250  1.0
  Mn  Mn7  1  0.347  0.149  0.250  1.0
  Mn  Mn8  1  0.851  0.653  0.750  1.0
  Mn  Mn9  1  0.653  0.851  0.750  1.0
  O  O10  1  0.493  0.886  0.750  1.0
  O  O11  1  0.886  0.493  0.750  1.0
  O  O12  1  0.507  0.114  0.250  1.0
  O  O13  1  0.114  0.507  0.250  1.0
  O  O14  1  0.418  0.582  0.500  1.0
  O  O15  1  0.582  0.418  0.000  1.0
  O  O16  1  0.582  0.418  0.500  1.0
  O  O17  1  0.418  0.582  0.000  1.0
  O  O18  1  0.884  0.116  0.500  1.0
  O  O19  1  0.116  0.884  0.000  1.0
  O  O20  1  0.168  0.168  0.250  1.0
  O  O21  1  0.832  0.832  0.750  1.0
  O  O22  1  0.884  0.116  0.000  1.0
  O  O23  1  0.116  0.884  0.500  1.0
[/CIF]
.