The structure described by Ca5Mn2(NiO6)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OCa3MnNi square pyramids. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Ni(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa3MnNi square pyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mn(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Ca(2), two equivalent Ca(1), one Mn(1), and one Ni(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa3MnNi trigonal bipyramids. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Mn(1), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Ca5Mn2(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.384
_cell_length_b   6.384
_cell_length_c   6.380
_cell_angle_alpha   86.980
_cell_angle_beta   86.980
_cell_angle_gamma   93.383
_symmetry_Int_Tables_number   1
_cell_volume   258.818
_cell_formula_units_Z   1
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  0.256  0.109  0.865  1.0
  Ca  Ca1  1  0.123  0.263  0.357  1.0
  Ca  Ca2  1  0.737  0.877  0.643  1.0
  Ca  Ca3  1  0.609  0.391  0.500  1.0
  Ca  Ca4  1  0.891  0.744  0.135  1.0
  Mn  Mn5  1  0.500  0.997  0.252  1.0
  Mn  Mn6  1  0.003  0.500  0.748  1.0
  Ni  Ni7  1  0.752  0.248  0.000  1.0
  Ni  Ni8  1  0.249  0.751  0.500  1.0
  O  O9  1  0.549  0.720  0.350  1.0
  O  O10  1  0.479  0.286  0.171  1.0
  O  O11  1  0.796  0.082  0.278  1.0
  O  O12  1  0.589  0.985  0.959  1.0
  O  O13  1  0.714  0.521  0.829  1.0
  O  O14  1  0.015  0.411  0.041  1.0
  O  O15  1  0.063  0.792  0.781  1.0
  O  O16  1  0.955  0.575  0.459  1.0
  O  O17  1  0.280  0.451  0.650  1.0
  O  O18  1  0.425  0.045  0.541  1.0
  O  O19  1  0.208  0.937  0.219  1.0
  O  O20  1  0.918  0.204  0.722  1.0
[/CIF]
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The structure described by Ca5Mn2(NiO6)2 crystallizes in the monoclinic C2 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. Mn(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Ni(2) atom to form a mixture of edge and corner-sharing OCa3MnNi square pyramids. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Ni(1) atom to form a mixture of distorted edge, corner, and face-sharing OCa3MnNi square pyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mn(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Ca(2), two equivalent Ca(1), one Mn(1), and one Ni(2) atom to form a mixture of distorted edge, corner, and face-sharing OCa3MnNi trigonal bipyramids. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), one Mn(1), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Ca5Mn2(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.384
_cell_length_b   6.384
_cell_length_c   6.380
_cell_angle_alpha   86.980
_cell_angle_beta   86.980
_cell_angle_gamma   93.383
_symmetry_Int_Tables_number   1
_cell_volume   258.818
_cell_formula_units_Z   1
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  0.256  0.109  0.865  1.0
  Ca  Ca1  1  0.123  0.263  0.357  1.0
  Ca  Ca2  1  0.737  0.877  0.643  1.0
  Ca  Ca3  1  0.609  0.391  0.500  1.0
  Ca  Ca4  1  0.891  0.744  0.135  1.0
  Mn  Mn5  1  0.500  0.997  0.252  1.0
  Mn  Mn6  1  0.003  0.500  0.748  1.0
  Ni  Ni7  1  0.752  0.248  0.000  1.0
  Ni  Ni8  1  0.249  0.751  0.500  1.0
  O  O9  1  0.549  0.720  0.350  1.0
  O  O10  1  0.479  0.286  0.171  1.0
  O  O11  1  0.796  0.082  0.278  1.0
  O  O12  1  0.589  0.985  0.959  1.0
  O  O13  1  0.714  0.521  0.829  1.0
  O  O14  1  0.015  0.411  0.041  1.0
  O  O15  1  0.063  0.792  0.781  1.0
  O  O16  1  0.955  0.575  0.459  1.0
  O  O17  1  0.280  0.451  0.650  1.0
  O  O18  1  0.425  0.045  0.541  1.0
  O  O19  1  0.208  0.937  0.219  1.0
  O  O20  1  0.918  0.204  0.722  1.0
[/CIF]
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