The compound described by Cs4Na2MgV2O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Na(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Na(1), one Mg(1), and one V(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Na(1), one Mg(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Na2MgV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.782
_cell_length_c   8.264
_cell_angle_alpha   86.686
_cell_angle_beta   90.830
_cell_angle_gamma   92.557
_symmetry_Int_Tables_number   1
_cell_volume   354.644
_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
  Cs  Cs0  1  0.774  0.297  0.515  1.0
  Cs  Cs1  1  0.226  0.703  0.485  1.0
  Cs  Cs2  1  0.696  0.866  0.206  1.0
  Cs  Cs3  1  0.304  0.134  0.794  1.0
  Na  Na4  1  0.099  0.732  0.984  1.0
  Na  Na5  1  0.901  0.268  0.016  1.0
  Mg  Mg6  1  0.500  0.500  0.000  1.0
  V  V7  1  0.297  0.231  0.239  1.0
  V  V8  1  0.703  0.769  0.761  1.0
  O  O9  1  0.155  0.019  0.167  1.0
  O  O10  1  0.783  0.547  0.891  1.0
  O  O11  1  0.845  0.981  0.833  1.0
  O  O12  1  0.217  0.453  0.109  1.0
  O  O13  1  0.424  0.730  0.845  1.0
  O  O14  1  0.704  0.735  0.550  1.0
  O  O15  1  0.576  0.270  0.155  1.0
  O  O16  1  0.296  0.265  0.450  1.0
[/CIF]
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The compound described by Cs4Na2MgV2O8 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(4) atom. Na(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Na(1), and one V(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Cs(1), two equivalent Na(1), one Mg(1), and one V(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Na(1), one Mg(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Na2MgV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.344
_cell_length_b   6.782
_cell_length_c   8.264
_cell_angle_alpha   86.686
_cell_angle_beta   90.830
_cell_angle_gamma   92.557
_symmetry_Int_Tables_number   1
_cell_volume   354.644
_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
  Cs  Cs0  1  0.774  0.297  0.515  1.0
  Cs  Cs1  1  0.226  0.703  0.485  1.0
  Cs  Cs2  1  0.696  0.866  0.206  1.0
  Cs  Cs3  1  0.304  0.134  0.794  1.0
  Na  Na4  1  0.099  0.732  0.984  1.0
  Na  Na5  1  0.901  0.268  0.016  1.0
  Mg  Mg6  1  0.500  0.500  0.000  1.0
  V  V7  1  0.297  0.231  0.239  1.0
  V  V8  1  0.703  0.769  0.761  1.0
  O  O9  1  0.155  0.019  0.167  1.0
  O  O10  1  0.783  0.547  0.891  1.0
  O  O11  1  0.845  0.981  0.833  1.0
  O  O12  1  0.217  0.453  0.109  1.0
  O  O13  1  0.424  0.730  0.845  1.0
  O  O14  1  0.704  0.735  0.550  1.0
  O  O15  1  0.576  0.270  0.155  1.0
  O  O16  1  0.296  0.265  0.450  1.0
[/CIF]
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