The compound described by MgNb2Cu2(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), two equivalent O(3), and one F(2) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), and one F(2) atom. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to one O(4) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Nb(1), and two equivalent Nb(2) atoms to form distorted corner-sharing OMgNb3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one Cu(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Cu(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2Cu2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.867
_cell_length_b   7.374
_cell_length_c   6.614
_cell_angle_alpha   71.563
_cell_angle_beta   87.951
_cell_angle_gamma   87.799
_symmetry_Int_Tables_number   1
_cell_volume   178.756
_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
  Mg  Mg0  1  0.208  0.328  0.031  1.0
  Nb  Nb1  1  0.254  0.831  0.195  1.0
  Nb  Nb2  1  0.765  0.137  0.772  1.0
  Cu  Cu3  1  0.319  0.683  0.757  1.0
  Cu  Cu4  1  0.583  0.471  0.279  1.0
  O  O5  1  0.755  0.889  0.119  1.0
  O  O6  1  0.254  0.085  0.857  1.0
  O  O7  1  0.720  0.319  0.931  1.0
  O  O8  1  0.784  0.299  0.502  1.0
  O  O9  1  0.277  0.612  0.065  1.0
  O  O10  1  0.259  0.700  0.476  1.0
  F  F11  1  0.758  0.889  0.701  1.0
  F  F12  1  0.231  0.090  0.265  1.0
[/CIF]
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The compound described by MgNb2Cu2(O3F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), two equivalent O(3), and one F(2) atom. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), and one F(2) atom. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(2), and one F(1) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one O(5), one O(6), and two equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to one O(4) and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one Nb(1), and two equivalent Nb(2) atoms to form distorted corner-sharing OMgNb3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one Cu(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Nb(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Cu(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Nb(2) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2Cu2(O3F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.867
_cell_length_b   7.374
_cell_length_c   6.614
_cell_angle_alpha   71.563
_cell_angle_beta   87.951
_cell_angle_gamma   87.799
_symmetry_Int_Tables_number   1
_cell_volume   178.756
_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
  Mg  Mg0  1  0.208  0.328  0.031  1.0
  Nb  Nb1  1  0.254  0.831  0.195  1.0
  Nb  Nb2  1  0.765  0.137  0.772  1.0
  Cu  Cu3  1  0.319  0.683  0.757  1.0
  Cu  Cu4  1  0.583  0.471  0.279  1.0
  O  O5  1  0.755  0.889  0.119  1.0
  O  O6  1  0.254  0.085  0.857  1.0
  O  O7  1  0.720  0.319  0.931  1.0
  O  O8  1  0.784  0.299  0.502  1.0
  O  O9  1  0.277  0.612  0.065  1.0
  O  O10  1  0.259  0.700  0.476  1.0
  F  F11  1  0.758  0.889  0.701  1.0
  F  F12  1  0.231  0.090  0.265  1.0
[/CIF]
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