The compound described by Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Mn(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Ni(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Pr(1), one Pr(2), one Mn(1), and one Ni(1) atom to form distorted OCa2Pr2MnNi octahedra that share corners with two equivalent O(2)Ca2Pr2MnNi octahedra, corners with three equivalent O(4)Ca2Pr3Mn octahedra, corners with three equivalent O(6)Ca3Pr2Mn octahedra, edges with two equivalent O(2)Ca2Pr2MnNi octahedra,  a faceface with one O(4)Ca2Pr3Mn octahedra,  a faceface with one O(6)Ca3Pr2Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Pr(1), one Pr(2), one Mn(1), and one Ni(1) atom to form distorted OCa2Pr2MnNi octahedra that share corners with two equivalent O(1)Ca2Pr2MnNi octahedra, corners with three equivalent O(4)Ca2Pr3Mn octahedra, corners with three equivalent O(6)Ca3Pr2Mn octahedra, edges with two equivalent O(1)Ca2Pr2MnNi octahedra,  a faceface with one O(4)Ca2Pr3Mn octahedra,  a faceface with one O(6)Ca3Pr2Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 1-54°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Pr(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(2), one Pr(1), two equivalent Pr(2), and one Mn(1) atom to form distorted OCa2Pr3Mn octahedra that share  a cornercorner with one O(6)Ca3Pr2Mn octahedra, corners with four equivalent O(4)Ca2Pr3Mn octahedra, corners with six equivalent O(1)Ca2Pr2MnNi octahedra, corners with six equivalent O(2)Ca2Pr2MnNi octahedra, edges with two equivalent O(6)Ca3Pr2Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one Pr(2), two equivalent Pr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Pr(1), and one Mn(1) atom to form distorted OCa3Pr2Mn octahedra that share  a cornercorner with one O(4)Ca2Pr3Mn octahedra, corners with four equivalent O(6)Ca3Pr2Mn octahedra, corners with six equivalent O(1)Ca2Pr2MnNi octahedra, corners with six equivalent O(2)Ca2Pr2MnNi octahedra, edges with two equivalent O(4)Ca2Pr3Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF file [CIF]
data_Ca2Pr2MnNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.657
_cell_length_b   6.657
_cell_length_c   5.450
_cell_angle_alpha   89.986
_cell_angle_beta   89.986
_cell_angle_gamma   47.951
_symmetry_Int_Tables_number   1
_cell_volume   179.361
_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  0.144  0.144  0.494  1.0
  Ca  Ca1  1  0.357  0.357  0.987  1.0
  Pr  Pr2  1  0.638  0.638  0.010  1.0
  Pr  Pr3  1  0.862  0.862  0.504  1.0
  Mn  Mn4  1  0.002  0.002  0.001  1.0
  Ni  Ni5  1  0.498  0.498  0.501  1.0
  O  O6  1  0.758  0.250  0.758  1.0
  O  O7  1  0.750  0.242  0.243  1.0
  O  O8  1  0.242  0.750  0.243  1.0
  O  O9  1  0.250  0.758  0.758  1.0
  O  O10  1  0.327  0.327  0.519  1.0
  O  O11  1  0.833  0.833  0.988  1.0
  O  O12  1  0.674  0.674  0.479  1.0
  O  O13  1  0.165  0.165  0.014  1.0
[/CIF]
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The compound described by Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Mn(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Ni(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Pr(1), one Pr(2), one Mn(1), and one Ni(1) atom to form distorted OCa2Pr2MnNi octahedra that share corners with two equivalent O(2)Ca2Pr2MnNi octahedra, corners with three equivalent O(4)Ca2Pr3Mn octahedra, corners with three equivalent O(6)Ca3Pr2Mn octahedra, edges with two equivalent O(2)Ca2Pr2MnNi octahedra,  a faceface with one O(4)Ca2Pr3Mn octahedra,  a faceface with one O(6)Ca3Pr2Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 1-53°. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Pr(1), one Pr(2), one Mn(1), and one Ni(1) atom to form distorted OCa2Pr2MnNi octahedra that share corners with two equivalent O(1)Ca2Pr2MnNi octahedra, corners with three equivalent O(4)Ca2Pr3Mn octahedra, corners with three equivalent O(6)Ca3Pr2Mn octahedra, edges with two equivalent O(1)Ca2Pr2MnNi octahedra,  a faceface with one O(4)Ca2Pr3Mn octahedra,  a faceface with one O(6)Ca3Pr2Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 1-54°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Pr(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(2), one Pr(1), two equivalent Pr(2), and one Mn(1) atom to form distorted OCa2Pr3Mn octahedra that share  a cornercorner with one O(6)Ca3Pr2Mn octahedra, corners with four equivalent O(4)Ca2Pr3Mn octahedra, corners with six equivalent O(1)Ca2Pr2MnNi octahedra, corners with six equivalent O(2)Ca2Pr2MnNi octahedra, edges with two equivalent O(6)Ca3Pr2Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one Pr(2), two equivalent Pr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Pr(1), and one Mn(1) atom to form distorted OCa3Pr2Mn octahedra that share  a cornercorner with one O(4)Ca2Pr3Mn octahedra, corners with four equivalent O(6)Ca3Pr2Mn octahedra, corners with six equivalent O(1)Ca2Pr2MnNi octahedra, corners with six equivalent O(2)Ca2Pr2MnNi octahedra, edges with two equivalent O(4)Ca2Pr3Mn octahedra, faces with two equivalent O(1)Ca2Pr2MnNi octahedra, and faces with two equivalent O(2)Ca2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles range from 0-54°. is represented by the CIF file [CIF]
data_Ca2Pr2MnNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.657
_cell_length_b   6.657
_cell_length_c   5.450
_cell_angle_alpha   89.986
_cell_angle_beta   89.986
_cell_angle_gamma   47.951
_symmetry_Int_Tables_number   1
_cell_volume   179.361
_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  0.144  0.144  0.494  1.0
  Ca  Ca1  1  0.357  0.357  0.987  1.0
  Pr  Pr2  1  0.638  0.638  0.010  1.0
  Pr  Pr3  1  0.862  0.862  0.504  1.0
  Mn  Mn4  1  0.002  0.002  0.001  1.0
  Ni  Ni5  1  0.498  0.498  0.501  1.0
  O  O6  1  0.758  0.250  0.758  1.0
  O  O7  1  0.750  0.242  0.243  1.0
  O  O8  1  0.242  0.750  0.243  1.0
  O  O9  1  0.250  0.758  0.758  1.0
  O  O10  1  0.327  0.327  0.519  1.0
  O  O11  1  0.833  0.833  0.988  1.0
  O  O12  1  0.674  0.674  0.479  1.0
  O  O13  1  0.165  0.165  0.014  1.0
[/CIF]
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