The material described by RbFeSe2 crystallizes in the monoclinic C2/c space group. Rb(1) is bonded to eight equivalent Se(1) atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent Rb(1)Se8 hexagonal bipyramids, corners with six equivalent Fe(1)Se4 tetrahedra, edges with six equivalent Rb(1)Se8 hexagonal bipyramids, edges with five equivalent Fe(1)Se4 tetrahedra, and faces with two equivalent Rb(1)Se8 hexagonal bipyramids. Fe(1) is bonded to four equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with six equivalent Rb(1)Se8 hexagonal bipyramids, edges with five equivalent Rb(1)Se8 hexagonal bipyramids, and edges with two equivalent Fe(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_RbFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.039
_cell_length_b   7.039
_cell_length_c   5.614
_cell_angle_alpha   78.649
_cell_angle_beta   78.649
_cell_angle_gamma   115.560
_symmetry_Int_Tables_number   1
_cell_volume   233.218
_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
  Rb  Rb0  1  0.139  0.861  0.250  1.0
  Rb  Rb1  1  0.861  0.139  0.750  1.0
  Fe  Fe2  1  0.503  0.497  0.250  1.0
  Fe  Fe3  1  0.497  0.503  0.750  1.0
  Se  Se4  1  0.198  0.419  0.098  1.0
  Se  Se5  1  0.581  0.802  0.402  1.0
  Se  Se6  1  0.802  0.581  0.902  1.0
  Se  Se7  1  0.419  0.198  0.598  1.0
[/CIF]
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The material described by RbFeSe2 crystallizes in the monoclinic C2/c space group. Rb(1) is bonded to eight equivalent Se(1) atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent Rb(1)Se8 hexagonal bipyramids, corners with six equivalent Fe(1)Se4 tetrahedra, edges with six equivalent Rb(1)Se8 hexagonal bipyramids, edges with five equivalent Fe(1)Se4 tetrahedra, and faces with two equivalent Rb(1)Se8 hexagonal bipyramids. Fe(1) is bonded to four equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with six equivalent Rb(1)Se8 hexagonal bipyramids, edges with five equivalent Rb(1)Se8 hexagonal bipyramids, and edges with two equivalent Fe(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_RbFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.039
_cell_length_b   7.039
_cell_length_c   5.614
_cell_angle_alpha   78.649
_cell_angle_beta   78.649
_cell_angle_gamma   115.560
_symmetry_Int_Tables_number   1
_cell_volume   233.218
_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
  Rb  Rb0  1  0.139  0.861  0.250  1.0
  Rb  Rb1  1  0.861  0.139  0.750  1.0
  Fe  Fe2  1  0.503  0.497  0.250  1.0
  Fe  Fe3  1  0.497  0.503  0.750  1.0
  Se  Se4  1  0.198  0.419  0.098  1.0
  Se  Se5  1  0.581  0.802  0.402  1.0
  Se  Se6  1  0.802  0.581  0.902  1.0
  Se  Se7  1  0.419  0.198  0.598  1.0
[/CIF]
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