The compound described by RbNbAsO5Cl crystallizes in the tetragonal P4/nmm space group. Rb(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, edges with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, and edges with two equivalent As(1)O4 tetrahedra. Nb(1) is bonded in a 5-coordinate geometry to one O(2), four equivalent O(1), and one Cl(1) atom. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share edges with two equivalent Rb(1)Cl4O4 hexagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Nb(1), and one As(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nb(1) atom. Cl(1) is bonded to four equivalent Rb(1) and one Nb(1) atom to form a mixture of corner and edge-sharing ClRb4Nb square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbNbAsClO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.784
_cell_length_b   6.784
_cell_length_c   7.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.986
_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  0.500  0.500  0.500  1.0
  Rb  Rb1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.500  0.000  0.899  1.0
  Nb  Nb3  1  0.000  0.500  0.101  1.0
  As  As4  1  0.000  0.000  0.000  1.0
  As  As5  1  0.500  0.500  0.000  1.0
  Cl  Cl6  1  0.000  0.500  0.443  1.0
  Cl  Cl7  1  0.500  0.000  0.557  1.0
  O  O8  1  0.000  0.802  0.136  1.0
  O  O9  1  0.500  0.698  0.864  1.0
  O  O10  1  0.000  0.198  0.136  1.0
  O  O11  1  0.698  0.500  0.136  1.0
  O  O12  1  0.198  0.000  0.864  1.0
  O  O13  1  0.802  0.000  0.864  1.0
  O  O14  1  0.500  0.302  0.864  1.0
  O  O15  1  0.302  0.500  0.136  1.0
  O  O16  1  0.000  0.500  0.880  1.0
  O  O17  1  0.500  0.000  0.120  1.0
[/CIF]
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The compound described by RbNbAsO5Cl crystallizes in the tetragonal P4/nmm space group. Rb(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted RbCl4O4 hexagonal bipyramids that share corners with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, edges with four equivalent Rb(1)Cl4O4 hexagonal bipyramids, and edges with two equivalent As(1)O4 tetrahedra. Nb(1) is bonded in a 5-coordinate geometry to one O(2), four equivalent O(1), and one Cl(1) atom. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share edges with two equivalent Rb(1)Cl4O4 hexagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Rb(1), one Nb(1), and one As(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nb(1) atom. Cl(1) is bonded to four equivalent Rb(1) and one Nb(1) atom to form a mixture of corner and edge-sharing ClRb4Nb square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbNbAsClO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.784
_cell_length_b   6.784
_cell_length_c   7.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   362.986
_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  0.500  0.500  0.500  1.0
  Rb  Rb1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.500  0.000  0.899  1.0
  Nb  Nb3  1  0.000  0.500  0.101  1.0
  As  As4  1  0.000  0.000  0.000  1.0
  As  As5  1  0.500  0.500  0.000  1.0
  Cl  Cl6  1  0.000  0.500  0.443  1.0
  Cl  Cl7  1  0.500  0.000  0.557  1.0
  O  O8  1  0.000  0.802  0.136  1.0
  O  O9  1  0.500  0.698  0.864  1.0
  O  O10  1  0.000  0.198  0.136  1.0
  O  O11  1  0.698  0.500  0.136  1.0
  O  O12  1  0.198  0.000  0.864  1.0
  O  O13  1  0.802  0.000  0.864  1.0
  O  O14  1  0.500  0.302  0.864  1.0
  O  O15  1  0.302  0.500  0.136  1.0
  O  O16  1  0.000  0.500  0.880  1.0
  O  O17  1  0.500  0.000  0.120  1.0
[/CIF]
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