The structure described by NaFeBr4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one Br(1), one Br(3), and four equivalent Br(2) atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent Na(1)Br6 pentagonal pyramids, corners with two equivalent Fe(1)Br4 tetrahedra, and edges with two equivalent Fe(1)Br4 tetrahedra. Fe(1) is bonded to one Br(1), one Br(3), and two equivalent Br(2) atoms to form FeBr4 tetrahedra that share corners with two equivalent Na(1)Br6 pentagonal pyramids and edges with two equivalent Na(1)Br6 pentagonal pyramids. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in an L-shaped geometry to one Na(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Na(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.478
_cell_length_b   7.539
_cell_length_c   13.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   775.741
_cell_formula_units_Z   4
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
  Na  Na0  1  0.547  0.750  0.846  1.0
  Na  Na1  1  0.453  0.250  0.154  1.0
  Na  Na2  1  0.047  0.250  0.654  1.0
  Na  Na3  1  0.953  0.750  0.346  1.0
  Fe  Fe4  1  0.800  0.750  0.602  1.0
  Fe  Fe5  1  0.200  0.250  0.398  1.0
  Fe  Fe6  1  0.300  0.250  0.898  1.0
  Fe  Fe7  1  0.700  0.750  0.102  1.0
  Br  Br8  1  0.100  0.750  0.552  1.0
  Br  Br9  1  0.900  0.250  0.448  1.0
  Br  Br10  1  0.600  0.250  0.948  1.0
  Br  Br11  1  0.400  0.750  0.052  1.0
  Br  Br12  1  0.738  0.502  0.700  1.0
  Br  Br13  1  0.262  0.498  0.300  1.0
  Br  Br14  1  0.238  0.498  0.800  1.0
  Br  Br15  1  0.262  0.002  0.300  1.0
  Br  Br16  1  0.762  0.502  0.200  1.0
  Br  Br17  1  0.738  0.998  0.700  1.0
  Br  Br18  1  0.762  0.998  0.200  1.0
  Br  Br19  1  0.238  0.002  0.800  1.0
  Br  Br20  1  0.879  0.750  0.963  1.0
  Br  Br21  1  0.121  0.250  0.037  1.0
  Br  Br22  1  0.379  0.250  0.537  1.0
  Br  Br23  1  0.621  0.750  0.463  1.0
[/CIF]
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The structure described by NaFeBr4 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one Br(1), one Br(3), and four equivalent Br(2) atoms to form distorted NaBr6 pentagonal pyramids that share corners with four equivalent Na(1)Br6 pentagonal pyramids, corners with two equivalent Fe(1)Br4 tetrahedra, and edges with two equivalent Fe(1)Br4 tetrahedra. Fe(1) is bonded to one Br(1), one Br(3), and two equivalent Br(2) atoms to form FeBr4 tetrahedra that share corners with two equivalent Na(1)Br6 pentagonal pyramids and edges with two equivalent Na(1)Br6 pentagonal pyramids. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in an L-shaped geometry to one Na(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Na(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.478
_cell_length_b   7.539
_cell_length_c   13.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   775.741
_cell_formula_units_Z   4
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
  Na  Na0  1  0.547  0.750  0.846  1.0
  Na  Na1  1  0.453  0.250  0.154  1.0
  Na  Na2  1  0.047  0.250  0.654  1.0
  Na  Na3  1  0.953  0.750  0.346  1.0
  Fe  Fe4  1  0.800  0.750  0.602  1.0
  Fe  Fe5  1  0.200  0.250  0.398  1.0
  Fe  Fe6  1  0.300  0.250  0.898  1.0
  Fe  Fe7  1  0.700  0.750  0.102  1.0
  Br  Br8  1  0.100  0.750  0.552  1.0
  Br  Br9  1  0.900  0.250  0.448  1.0
  Br  Br10  1  0.600  0.250  0.948  1.0
  Br  Br11  1  0.400  0.750  0.052  1.0
  Br  Br12  1  0.738  0.502  0.700  1.0
  Br  Br13  1  0.262  0.498  0.300  1.0
  Br  Br14  1  0.238  0.498  0.800  1.0
  Br  Br15  1  0.262  0.002  0.300  1.0
  Br  Br16  1  0.762  0.502  0.200  1.0
  Br  Br17  1  0.738  0.998  0.700  1.0
  Br  Br18  1  0.762  0.998  0.200  1.0
  Br  Br19  1  0.238  0.002  0.800  1.0
  Br  Br20  1  0.879  0.750  0.963  1.0
  Br  Br21  1  0.121  0.250  0.037  1.0
  Br  Br22  1  0.379  0.250  0.537  1.0
  Br  Br23  1  0.621  0.750  0.463  1.0
[/CIF]
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