The material structure described by Ba2MnNiF7Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(4), four equivalent F(2), and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(3), and four equivalent F(1) atoms. Mn(1) is bonded to one Cl(1), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form distorted MnClF5 octahedra that share corners with four equivalent Ni(1)ClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. Ni(1) is bonded to one Cl(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form distorted NiClF5 octahedra that share corners with four equivalent Mn(1)ClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(2), one Mn(1), and one Ni(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), two equivalent Ba(2), and one Mn(1) atom to form distorted FBa3Mn tetrahedra that share corners with two equivalent F(1)Ba3Mn tetrahedra, corners with six equivalent F(3)Ba3Ni tetrahedra,  an edgeedge with one F(3)Ba3Ni tetrahedra, and edges with three equivalent F(1)Ba3Mn tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Ni(1) atom. In the third F site, F(3) is bonded to one Ba(2), two equivalent Ba(1), and one Ni(1) atom to form distorted FBa3Ni tetrahedra that share corners with two equivalent F(3)Ba3Ni tetrahedra, corners with six equivalent F(1)Ba3Mn tetrahedra,  an edgeedge with one F(1)Ba3Mn tetrahedra, and edges with three equivalent F(3)Ba3Ni tetrahedra. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Ba2MnNiClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   7.845
_cell_length_c   9.069
_cell_angle_alpha   73.914
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.537
_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
  Ba  Ba0  1  0.250  0.691  0.074  1.0
  Ba  Ba1  1  0.750  0.309  0.926  1.0
  Ba  Ba2  1  0.750  0.334  0.412  1.0
  Ba  Ba3  1  0.250  0.666  0.588  1.0
  Mn  Mn4  1  0.250  0.169  0.734  1.0
  Mn  Mn5  1  0.750  0.831  0.266  1.0
  Ni  Ni6  1  0.750  0.815  0.829  1.0
  Ni  Ni7  1  0.250  0.185  0.171  1.0
  Cl  Cl8  1  0.250  0.116  0.459  1.0
  Cl  Cl9  1  0.750  0.884  0.541  1.0
  F  F10  1  0.002  0.634  0.347  1.0
  F  F11  1  0.506  0.992  0.834  1.0
  F  F12  1  0.492  0.368  0.161  1.0
  F  F13  1  0.992  0.632  0.839  1.0
  F  F14  1  0.994  0.992  0.834  1.0
  F  F15  1  0.508  0.632  0.839  1.0
  F  F16  1  0.494  0.008  0.166  1.0
  F  F17  1  0.498  0.634  0.347  1.0
  F  F18  1  0.006  0.008  0.166  1.0
  F  F19  1  0.750  0.739  0.063  1.0
  F  F20  1  0.502  0.366  0.653  1.0
  F  F21  1  0.998  0.366  0.653  1.0
  F  F22  1  0.250  0.261  0.937  1.0
  F  F23  1  0.008  0.368  0.161  1.0
[/CIF]
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The material structure described by Ba2MnNiF7Cl crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to two equivalent F(1), two equivalent F(4), four equivalent F(2), and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Cl(1), two equivalent F(3), and four equivalent F(1) atoms. Mn(1) is bonded to one Cl(1), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form distorted MnClF5 octahedra that share corners with four equivalent Ni(1)ClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. Ni(1) is bonded to one Cl(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form distorted NiClF5 octahedra that share corners with four equivalent Mn(1)ClF5 octahedra. The corner-sharing octahedral tilt angles range from 21-35°. Cl(1) is bonded in a 5-coordinate geometry to three equivalent Ba(2), one Mn(1), and one Ni(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Ba(1), two equivalent Ba(2), and one Mn(1) atom to form distorted FBa3Mn tetrahedra that share corners with two equivalent F(1)Ba3Mn tetrahedra, corners with six equivalent F(3)Ba3Ni tetrahedra,  an edgeedge with one F(3)Ba3Ni tetrahedra, and edges with three equivalent F(1)Ba3Mn tetrahedra. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Ni(1) atom. In the third F site, F(3) is bonded to one Ba(2), two equivalent Ba(1), and one Ni(1) atom to form distorted FBa3Ni tetrahedra that share corners with two equivalent F(3)Ba3Ni tetrahedra, corners with six equivalent F(1)Ba3Mn tetrahedra,  an edgeedge with one F(1)Ba3Mn tetrahedra, and edges with three equivalent F(3)Ba3Ni tetrahedra. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Mn(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Ba2MnNiClF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   7.845
_cell_length_c   9.069
_cell_angle_alpha   73.914
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.537
_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
  Ba  Ba0  1  0.250  0.691  0.074  1.0
  Ba  Ba1  1  0.750  0.309  0.926  1.0
  Ba  Ba2  1  0.750  0.334  0.412  1.0
  Ba  Ba3  1  0.250  0.666  0.588  1.0
  Mn  Mn4  1  0.250  0.169  0.734  1.0
  Mn  Mn5  1  0.750  0.831  0.266  1.0
  Ni  Ni6  1  0.750  0.815  0.829  1.0
  Ni  Ni7  1  0.250  0.185  0.171  1.0
  Cl  Cl8  1  0.250  0.116  0.459  1.0
  Cl  Cl9  1  0.750  0.884  0.541  1.0
  F  F10  1  0.002  0.634  0.347  1.0
  F  F11  1  0.506  0.992  0.834  1.0
  F  F12  1  0.492  0.368  0.161  1.0
  F  F13  1  0.992  0.632  0.839  1.0
  F  F14  1  0.994  0.992  0.834  1.0
  F  F15  1  0.508  0.632  0.839  1.0
  F  F16  1  0.494  0.008  0.166  1.0
  F  F17  1  0.498  0.634  0.347  1.0
  F  F18  1  0.006  0.008  0.166  1.0
  F  F19  1  0.750  0.739  0.063  1.0
  F  F20  1  0.502  0.366  0.653  1.0
  F  F21  1  0.998  0.366  0.653  1.0
  F  F22  1  0.250  0.261  0.937  1.0
  F  F23  1  0.008  0.368  0.161  1.0
[/CIF]
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