The material structure described by Ca2Nd2MnNiO8 crystallizes in the orthorhombic Cmme space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(4), two equivalent O(6), and four equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(5) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(6) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), four equivalent Nd(1), and one Ni(1) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one Nd(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ca2Nd2MnNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.475
_cell_length_b   5.475
_cell_length_c   11.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.048
_symmetry_Int_Tables_number   1
_cell_volume   357.596
_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  0.486  0.514  0.864  1.0
  Ca  Ca1  1  0.014  0.986  0.864  1.0
  Ca  Ca2  1  0.514  0.486  0.136  1.0
  Ca  Ca3  1  0.986  0.014  0.136  1.0
  Nd  Nd4  1  0.984  0.484  0.645  1.0
  Nd  Nd5  1  0.516  0.016  0.645  1.0
  Nd  Nd6  1  0.016  0.516  0.355  1.0
  Nd  Nd7  1  0.484  0.984  0.355  1.0
  Mn  Mn8  1  0.000  0.500  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.000  1.0
  Ni  Ni10  1  0.500  0.500  0.500  1.0
  Ni  Ni11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.545  0.455  0.678  1.0
  O  O13  1  0.955  0.045  0.678  1.0
  O  O14  1  0.037  0.537  0.836  1.0
  O  O15  1  0.463  0.963  0.836  1.0
  O  O16  1  0.455  0.545  0.322  1.0
  O  O17  1  0.045  0.955  0.322  1.0
  O  O18  1  0.963  0.463  0.164  1.0
  O  O19  1  0.537  0.037  0.164  1.0
  O  O20  1  0.750  0.250  0.474  1.0
  O  O21  1  0.250  0.750  0.022  1.0
  O  O22  1  0.250  0.750  0.526  1.0
  O  O23  1  0.750  0.250  0.978  1.0
  O  O24  1  0.750  0.750  0.500  1.0
  O  O25  1  0.250  0.250  0.000  1.0
  O  O26  1  0.250  0.250  0.500  1.0
  O  O27  1  0.750  0.750  0.000  1.0
[/CIF]
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The material structure described by Ca2Nd2MnNiO8 crystallizes in the orthorhombic Cmme space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(4), two equivalent O(6), and four equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), and four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(5) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(6) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), four equivalent Nd(1), and one Ni(1) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1), one Nd(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ca2Nd2MnNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.475
_cell_length_b   5.475
_cell_length_c   11.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.048
_symmetry_Int_Tables_number   1
_cell_volume   357.596
_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  0.486  0.514  0.864  1.0
  Ca  Ca1  1  0.014  0.986  0.864  1.0
  Ca  Ca2  1  0.514  0.486  0.136  1.0
  Ca  Ca3  1  0.986  0.014  0.136  1.0
  Nd  Nd4  1  0.984  0.484  0.645  1.0
  Nd  Nd5  1  0.516  0.016  0.645  1.0
  Nd  Nd6  1  0.016  0.516  0.355  1.0
  Nd  Nd7  1  0.484  0.984  0.355  1.0
  Mn  Mn8  1  0.000  0.500  0.000  1.0
  Mn  Mn9  1  0.500  0.000  0.000  1.0
  Ni  Ni10  1  0.500  0.500  0.500  1.0
  Ni  Ni11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.545  0.455  0.678  1.0
  O  O13  1  0.955  0.045  0.678  1.0
  O  O14  1  0.037  0.537  0.836  1.0
  O  O15  1  0.463  0.963  0.836  1.0
  O  O16  1  0.455  0.545  0.322  1.0
  O  O17  1  0.045  0.955  0.322  1.0
  O  O18  1  0.963  0.463  0.164  1.0
  O  O19  1  0.537  0.037  0.164  1.0
  O  O20  1  0.750  0.250  0.474  1.0
  O  O21  1  0.250  0.750  0.022  1.0
  O  O22  1  0.250  0.750  0.526  1.0
  O  O23  1  0.750  0.250  0.978  1.0
  O  O24  1  0.750  0.750  0.500  1.0
  O  O25  1  0.250  0.250  0.000  1.0
  O  O26  1  0.250  0.250  0.500  1.0
  O  O27  1  0.750  0.750  0.000  1.0
[/CIF]
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