The material structure described by K3MgErV2O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent O(3) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Er(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ErO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Er(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Mg(1), one Er(1), and one V(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Er(1), and one V(1) atom. is represented by the CIF card [CIF]
data_K3ErMgV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.215
_cell_length_b   6.216
_cell_length_c   8.092
_cell_angle_alpha   86.696
_cell_angle_beta   93.294
_cell_angle_gamma   120.844
_symmetry_Int_Tables_number   1
_cell_volume   267.828
_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
  K  K0  1  0.707  0.293  0.268  1.0
  K  K1  1  0.293  0.707  0.732  1.0
  K  K2  1  1.000  0.000  1.000  1.0
  Er  Er3  1  0.000  1.000  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.694  0.306  0.752  1.0
  V  V6  1  0.306  0.694  0.248  1.0
  O  O7  1  0.672  0.329  0.958  1.0
  O  O8  1  0.329  0.672  0.042  1.0
  O  O9  1  0.818  0.625  0.634  1.0
  O  O10  1  0.375  0.182  0.634  1.0
  O  O11  1  0.851  0.149  0.692  1.0
  O  O12  1  0.182  0.375  0.366  1.0
  O  O13  1  0.625  0.818  0.366  1.0
  O  O14  1  0.149  0.851  0.308  1.0
[/CIF]
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The material structure described by K3MgErV2O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second K site, K(2) is bonded in a linear geometry to two equivalent O(3) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Er(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ErO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Er(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-26°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one K(1), one Mg(1), one Er(1), and one V(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Er(1), and one V(1) atom. is represented by the CIF card [CIF]
data_K3ErMgV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.215
_cell_length_b   6.216
_cell_length_c   8.092
_cell_angle_alpha   86.696
_cell_angle_beta   93.294
_cell_angle_gamma   120.844
_symmetry_Int_Tables_number   1
_cell_volume   267.828
_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
  K  K0  1  0.707  0.293  0.268  1.0
  K  K1  1  0.293  0.707  0.732  1.0
  K  K2  1  1.000  0.000  1.000  1.0
  Er  Er3  1  0.000  1.000  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.694  0.306  0.752  1.0
  V  V6  1  0.306  0.694  0.248  1.0
  O  O7  1  0.672  0.329  0.958  1.0
  O  O8  1  0.329  0.672  0.042  1.0
  O  O9  1  0.818  0.625  0.634  1.0
  O  O10  1  0.375  0.182  0.634  1.0
  O  O11  1  0.851  0.149  0.692  1.0
  O  O12  1  0.182  0.375  0.366  1.0
  O  O13  1  0.625  0.818  0.366  1.0
  O  O14  1  0.149  0.851  0.308  1.0
[/CIF]
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