The material described by K3NdV2O8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one O(5) atom. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(3), two equivalent O(4), three equivalent O(2), and four equivalent O(1) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(4), and three equivalent O(3) atoms. Nd(1) is bonded in a 7-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(3), two equivalent K(2), one Nd(1), and one V(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(3), three equivalent K(2), one Nd(1), and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(2), three equivalent K(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one K(2), one K(3), one Nd(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Nd(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(3), one Nd(1), and one V(2) atom. is represented by the CIF card [CIF]
data_K3NdV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   7.686
_cell_length_c   10.049
_cell_angle_alpha   89.018
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.745
_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
  K  K0  1  0.250  0.141  0.084  1.0
  K  K1  1  0.750  0.859  0.916  1.0
  K  K2  1  0.250  0.692  0.418  1.0
  K  K3  1  0.750  0.308  0.582  1.0
  K  K4  1  0.250  0.998  0.693  1.0
  K  K5  1  0.750  0.002  0.307  1.0
  Nd  Nd6  1  0.750  0.506  0.211  1.0
  Nd  Nd7  1  0.250  0.494  0.789  1.0
  V  V8  1  0.250  0.261  0.413  1.0
  V  V9  1  0.750  0.739  0.587  1.0
  V  V10  1  0.250  0.690  0.075  1.0
  V  V11  1  0.750  0.310  0.925  1.0
  O  O12  1  0.987  0.660  0.669  1.0
  O  O13  1  0.487  0.340  0.331  1.0
  O  O14  1  0.013  0.340  0.331  1.0
  O  O15  1  0.513  0.660  0.669  1.0
  O  O16  1  0.250  0.329  0.578  1.0
  O  O17  1  0.750  0.671  0.422  1.0
  O  O18  1  0.250  0.039  0.408  1.0
  O  O19  1  0.750  0.961  0.592  1.0
  O  O20  1  0.986  0.259  0.834  1.0
  O  O21  1  0.486  0.741  0.166  1.0
  O  O22  1  0.014  0.741  0.166  1.0
  O  O23  1  0.514  0.259  0.834  1.0
  O  O24  1  0.750  0.528  0.965  1.0
  O  O25  1  0.250  0.472  0.035  1.0
  O  O26  1  0.750  0.206  0.081  1.0
  O  O27  1  0.250  0.794  0.919  1.0
[/CIF]
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The material described by K3NdV2O8 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 1-coordinate geometry to one O(5) atom. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(3), two equivalent O(4), three equivalent O(2), and four equivalent O(1) atoms. In the third K site, K(3) is bonded in a 9-coordinate geometry to one O(2), one O(6), two equivalent O(1), two equivalent O(4), and three equivalent O(3) atoms. Nd(1) is bonded in a 7-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one K(3), two equivalent K(2), one Nd(1), and one V(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one K(3), three equivalent K(2), one Nd(1), and one V(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one K(2), three equivalent K(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one K(2), one K(3), one Nd(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Nd(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one K(3), one Nd(1), and one V(2) atom. is represented by the CIF card [CIF]
data_K3NdV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   7.686
_cell_length_c   10.049
_cell_angle_alpha   89.018
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.745
_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
  K  K0  1  0.250  0.141  0.084  1.0
  K  K1  1  0.750  0.859  0.916  1.0
  K  K2  1  0.250  0.692  0.418  1.0
  K  K3  1  0.750  0.308  0.582  1.0
  K  K4  1  0.250  0.998  0.693  1.0
  K  K5  1  0.750  0.002  0.307  1.0
  Nd  Nd6  1  0.750  0.506  0.211  1.0
  Nd  Nd7  1  0.250  0.494  0.789  1.0
  V  V8  1  0.250  0.261  0.413  1.0
  V  V9  1  0.750  0.739  0.587  1.0
  V  V10  1  0.250  0.690  0.075  1.0
  V  V11  1  0.750  0.310  0.925  1.0
  O  O12  1  0.987  0.660  0.669  1.0
  O  O13  1  0.487  0.340  0.331  1.0
  O  O14  1  0.013  0.340  0.331  1.0
  O  O15  1  0.513  0.660  0.669  1.0
  O  O16  1  0.250  0.329  0.578  1.0
  O  O17  1  0.750  0.671  0.422  1.0
  O  O18  1  0.250  0.039  0.408  1.0
  O  O19  1  0.750  0.961  0.592  1.0
  O  O20  1  0.986  0.259  0.834  1.0
  O  O21  1  0.486  0.741  0.166  1.0
  O  O22  1  0.014  0.741  0.166  1.0
  O  O23  1  0.514  0.259  0.834  1.0
  O  O24  1  0.750  0.528  0.965  1.0
  O  O25  1  0.250  0.472  0.035  1.0
  O  O26  1  0.750  0.206  0.081  1.0
  O  O27  1  0.250  0.794  0.919  1.0
[/CIF]
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