The material structure described by CaCeMnO4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Ce(1) is bonded in a 3-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ce(1), one Mn(1), and one Mn(2) atom. In the second O site, O(1) is bonded to three equivalent Ca(1), two equivalent Ce(1), and one Mn(1) atom to form distorted OCa3Ce2Mn octahedra that share corners with five equivalent O(1)Ca3Ce2Mn octahedra, edges with two equivalent O(1)Ca3Ce2Mn octahedra, and edges with six equivalent O(2)Ca2Ce3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(2) is bonded to two equivalent Ca(1), three equivalent Ce(1), and one Mn(2) atom to form distorted OCa2Ce3Mn octahedra that share corners with five equivalent O(2)Ca2Ce3Mn octahedra, edges with two equivalent O(2)Ca2Ce3Mn octahedra, and edges with six equivalent O(1)Ca3Ce2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-21°. is represented by the CIF card [CIF]
data_CaCeMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.431
_cell_length_b   5.431
_cell_length_c   13.190
_cell_angle_alpha   78.118
_cell_angle_beta   78.118
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.235
_cell_formula_units_Z   4
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  0.301  0.551  0.398  1.0
  Ca  Ca1  1  0.551  0.301  0.898  1.0
  Ca  Ca2  1  0.199  0.949  0.602  1.0
  Ca  Ca3  1  0.949  0.199  0.102  1.0
  Ce  Ce4  1  0.804  0.054  0.393  1.0
  Ce  Ce5  1  0.054  0.804  0.893  1.0
  Ce  Ce6  1  0.696  0.446  0.607  1.0
  Ce  Ce7  1  0.446  0.696  0.107  1.0
  Mn  Mn8  1  0.125  0.375  0.750  1.0
  Mn  Mn9  1  0.625  0.875  0.750  1.0
  Mn  Mn10  1  0.375  0.125  0.250  1.0
  Mn  Mn11  1  0.875  0.625  0.250  1.0
  O  O12  1  0.211  0.461  0.578  1.0
  O  O13  1  0.716  0.966  0.567  1.0
  O  O14  1  0.461  0.211  0.078  1.0
  O  O15  1  0.966  0.716  0.067  1.0
  O  O16  1  0.784  0.534  0.433  1.0
  O  O17  1  0.289  0.039  0.422  1.0
  O  O18  1  0.534  0.784  0.933  1.0
  O  O19  1  0.039  0.289  0.922  1.0
  O  O20  1  0.058  0.318  0.253  1.0
  O  O21  1  0.182  0.811  0.247  1.0
  O  O22  1  0.318  0.058  0.753  1.0
  O  O23  1  0.442  0.571  0.747  1.0
  O  O24  1  0.929  0.689  0.753  1.0
  O  O25  1  0.811  0.182  0.747  1.0
  O  O26  1  0.689  0.929  0.253  1.0
  O  O27  1  0.571  0.442  0.247  1.0
[/CIF]
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The material structure described by CaCeMnO4 crystallizes in the tetragonal I-42d space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2), two equivalent O(3), and three equivalent O(1) atoms. Ce(1) is bonded in a 3-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ce(1), one Mn(1), and one Mn(2) atom. In the second O site, O(1) is bonded to three equivalent Ca(1), two equivalent Ce(1), and one Mn(1) atom to form distorted OCa3Ce2Mn octahedra that share corners with five equivalent O(1)Ca3Ce2Mn octahedra, edges with two equivalent O(1)Ca3Ce2Mn octahedra, and edges with six equivalent O(2)Ca2Ce3Mn octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(2) is bonded to two equivalent Ca(1), three equivalent Ce(1), and one Mn(2) atom to form distorted OCa2Ce3Mn octahedra that share corners with five equivalent O(2)Ca2Ce3Mn octahedra, edges with two equivalent O(2)Ca2Ce3Mn octahedra, and edges with six equivalent O(1)Ca3Ce2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-21°. is represented by the CIF card [CIF]
data_CaCeMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.431
_cell_length_b   5.431
_cell_length_c   13.190
_cell_angle_alpha   78.118
_cell_angle_beta   78.118
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   372.235
_cell_formula_units_Z   4
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  0.301  0.551  0.398  1.0
  Ca  Ca1  1  0.551  0.301  0.898  1.0
  Ca  Ca2  1  0.199  0.949  0.602  1.0
  Ca  Ca3  1  0.949  0.199  0.102  1.0
  Ce  Ce4  1  0.804  0.054  0.393  1.0
  Ce  Ce5  1  0.054  0.804  0.893  1.0
  Ce  Ce6  1  0.696  0.446  0.607  1.0
  Ce  Ce7  1  0.446  0.696  0.107  1.0
  Mn  Mn8  1  0.125  0.375  0.750  1.0
  Mn  Mn9  1  0.625  0.875  0.750  1.0
  Mn  Mn10  1  0.375  0.125  0.250  1.0
  Mn  Mn11  1  0.875  0.625  0.250  1.0
  O  O12  1  0.211  0.461  0.578  1.0
  O  O13  1  0.716  0.966  0.567  1.0
  O  O14  1  0.461  0.211  0.078  1.0
  O  O15  1  0.966  0.716  0.067  1.0
  O  O16  1  0.784  0.534  0.433  1.0
  O  O17  1  0.289  0.039  0.422  1.0
  O  O18  1  0.534  0.784  0.933  1.0
  O  O19  1  0.039  0.289  0.922  1.0
  O  O20  1  0.058  0.318  0.253  1.0
  O  O21  1  0.182  0.811  0.247  1.0
  O  O22  1  0.318  0.058  0.753  1.0
  O  O23  1  0.442  0.571  0.747  1.0
  O  O24  1  0.929  0.689  0.753  1.0
  O  O25  1  0.811  0.182  0.747  1.0
  O  O26  1  0.689  0.929  0.253  1.0
  O  O27  1  0.571  0.442  0.247  1.0
[/CIF]
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