The material described by Cs2MnNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent F(2), three equivalent F(4), and six equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(3)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Ni(2)F6 octahedra,  a faceface with one Cs(3)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(4)F12 cuboctahedra,  a faceface with one Mn(1)F6 octahedra, faces with three equivalent Mn(2)F6 octahedra, and faces with three equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Cs site, Cs(2) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(4)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(2)F6 octahedra,  a faceface with one Cs(4)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra,  a faceface with one Mn(1)F6 octahedra, faces with three equivalent Ni(1)F6 octahedra, and faces with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cs site, Cs(3) is bonded to three equivalent F(2), three equivalent F(4), and six equivalent F(3) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Ni(1)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(4)F12 cuboctahedra,  a faceface with one Mn(2)F6 octahedra, faces with three equivalent Mn(1)F6 octahedra, and faces with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Cs site, Cs(4) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(4) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(4)F12 cuboctahedra, corners with three equivalent Ni(1)F6 octahedra,  a faceface with one Cs(2)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra,  a faceface with one Ni(2)F6 octahedra, faces with three equivalent Mn(1)F6 octahedra, and faces with three equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(3) and three equivalent F(4) atoms to form MnF6 octahedra that share corners with three equivalent Mn(2)F6 octahedra, corners with three equivalent Ni(2)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra,  a faceface with one Cs(2)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra, and faces with three equivalent Cs(4)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Mn site, Mn(2) is bonded to three equivalent F(1) and three equivalent F(4) atoms to form MnF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(1)F6 octahedra,  a faceface with one Cs(3)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(4)F12 cuboctahedra, and  a faceface with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form NiF6 octahedra that share corners with three equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Cs(4)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra,  a faceface with one Mn(2)F6 octahedra, and  a faceface with one Ni(2)F6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form NiF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Mn(1)F6 octahedra,  a faceface with one Cs(4)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra, and  a faceface with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted linear geometry to one Cs(1), one Cs(3), two equivalent Cs(4), one Mn(1), and one Mn(2) atom. In the second F site, F(1) is bonded in a distorted L-shaped geometry to one Cs(2), one Cs(4), two equivalent Cs(1), one Mn(2), and one Ni(1) atom. In the third F site, F(2) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one Ni(1), and one Ni(2) atom. In the fourth F site, F(3) is bonded in a distorted linear geometry to one Cs(2), one Cs(4), two equivalent Cs(3), one Mn(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_Cs2MnNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.787
_cell_length_b   10.787
_cell_length_c   10.787
_cell_angle_alpha   33.922
_cell_angle_beta   33.922
_cell_angle_gamma   33.922
_symmetry_Int_Tables_number   1
_cell_volume   348.371
_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
  Cs  Cs0  1  0.867  0.867  0.867  1.0
  Cs  Cs1  1  0.132  0.132  0.132  1.0
  Cs  Cs2  1  0.715  0.715  0.715  1.0
  Cs  Cs3  1  0.287  0.287  0.287  1.0
  Mn  Mn4  1  0.002  0.002  0.002  1.0
  Mn  Mn5  1  0.593  0.593  0.593  1.0
  Ni  Ni6  1  0.499  0.499  0.499  1.0
  Ni  Ni7  1  0.409  0.409  0.409  1.0
  F  F8  1  0.399  0.829  0.399  1.0
  F  F9  1  0.399  0.399  0.829  1.0
  F  F10  1  0.829  0.399  0.399  1.0
  F  F11  1  0.596  0.174  0.596  1.0
  F  F12  1  0.596  0.596  0.174  1.0
  F  F13  1  0.174  0.596  0.596  1.0
  F  F14  1  0.212  0.698  0.212  1.0
  F  F15  1  0.212  0.212  0.698  1.0
  F  F16  1  0.698  0.212  0.212  1.0
  F  F17  1  0.797  0.289  0.797  1.0
  F  F18  1  0.797  0.797  0.289  1.0
  F  F19  1  0.289  0.797  0.797  1.0
[/CIF]
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The material described by Cs2MnNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent F(2), three equivalent F(4), and six equivalent F(1) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(3)F12 cuboctahedra, corners with six equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Ni(2)F6 octahedra,  a faceface with one Cs(3)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(4)F12 cuboctahedra,  a faceface with one Mn(1)F6 octahedra, faces with three equivalent Mn(2)F6 octahedra, and faces with three equivalent Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Cs site, Cs(2) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(2) atoms to form distorted CsF12 cuboctahedra that share corners with three equivalent Cs(4)F12 cuboctahedra, corners with six equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(2)F6 octahedra,  a faceface with one Cs(4)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra,  a faceface with one Mn(1)F6 octahedra, faces with three equivalent Ni(1)F6 octahedra, and faces with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cs site, Cs(3) is bonded to three equivalent F(2), three equivalent F(4), and six equivalent F(3) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with six equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Ni(1)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(4)F12 cuboctahedra,  a faceface with one Mn(2)F6 octahedra, faces with three equivalent Mn(1)F6 octahedra, and faces with three equivalent Ni(2)F6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Cs site, Cs(4) is bonded to three equivalent F(1), three equivalent F(3), and six equivalent F(4) atoms to form CsF12 cuboctahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with six equivalent Cs(4)F12 cuboctahedra, corners with three equivalent Ni(1)F6 octahedra,  a faceface with one Cs(2)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra,  a faceface with one Ni(2)F6 octahedra, faces with three equivalent Mn(1)F6 octahedra, and faces with three equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(3) and three equivalent F(4) atoms to form MnF6 octahedra that share corners with three equivalent Mn(2)F6 octahedra, corners with three equivalent Ni(2)F6 octahedra,  a faceface with one Cs(1)F12 cuboctahedra,  a faceface with one Cs(2)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra, and faces with three equivalent Cs(4)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Mn site, Mn(2) is bonded to three equivalent F(1) and three equivalent F(4) atoms to form MnF6 octahedra that share corners with three equivalent Cs(2)F12 cuboctahedra, corners with three equivalent Mn(1)F6 octahedra,  a faceface with one Cs(3)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(4)F12 cuboctahedra, and  a faceface with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form NiF6 octahedra that share corners with three equivalent Cs(3)F12 cuboctahedra, corners with three equivalent Cs(4)F12 cuboctahedra, faces with three equivalent Cs(1)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra,  a faceface with one Mn(2)F6 octahedra, and  a faceface with one Ni(2)F6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form NiF6 octahedra that share corners with three equivalent Cs(1)F12 cuboctahedra, corners with three equivalent Mn(1)F6 octahedra,  a faceface with one Cs(4)F12 cuboctahedra, faces with three equivalent Cs(2)F12 cuboctahedra, faces with three equivalent Cs(3)F12 cuboctahedra, and  a faceface with one Ni(1)F6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent F sites. In the first F site, F(4) is bonded in a distorted linear geometry to one Cs(1), one Cs(3), two equivalent Cs(4), one Mn(1), and one Mn(2) atom. In the second F site, F(1) is bonded in a distorted L-shaped geometry to one Cs(2), one Cs(4), two equivalent Cs(1), one Mn(2), and one Ni(1) atom. In the third F site, F(2) is bonded in a distorted L-shaped geometry to one Cs(1), one Cs(3), two equivalent Cs(2), one Ni(1), and one Ni(2) atom. In the fourth F site, F(3) is bonded in a distorted linear geometry to one Cs(2), one Cs(4), two equivalent Cs(3), one Mn(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_Cs2MnNiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.787
_cell_length_b   10.787
_cell_length_c   10.787
_cell_angle_alpha   33.922
_cell_angle_beta   33.922
_cell_angle_gamma   33.922
_symmetry_Int_Tables_number   1
_cell_volume   348.371
_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
  Cs  Cs0  1  0.867  0.867  0.867  1.0
  Cs  Cs1  1  0.132  0.132  0.132  1.0
  Cs  Cs2  1  0.715  0.715  0.715  1.0
  Cs  Cs3  1  0.287  0.287  0.287  1.0
  Mn  Mn4  1  0.002  0.002  0.002  1.0
  Mn  Mn5  1  0.593  0.593  0.593  1.0
  Ni  Ni6  1  0.499  0.499  0.499  1.0
  Ni  Ni7  1  0.409  0.409  0.409  1.0
  F  F8  1  0.399  0.829  0.399  1.0
  F  F9  1  0.399  0.399  0.829  1.0
  F  F10  1  0.829  0.399  0.399  1.0
  F  F11  1  0.596  0.174  0.596  1.0
  F  F12  1  0.596  0.596  0.174  1.0
  F  F13  1  0.174  0.596  0.596  1.0
  F  F14  1  0.212  0.698  0.212  1.0
  F  F15  1  0.212  0.212  0.698  1.0
  F  F16  1  0.698  0.212  0.212  1.0
  F  F17  1  0.797  0.289  0.797  1.0
  F  F18  1  0.797  0.797  0.289  1.0
  F  F19  1  0.289  0.797  0.797  1.0
[/CIF]
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