The crystal structure described by Sr2MgZrVO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one O(4) and two equivalent O(1) atoms. Zr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Zr(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Zr(1), and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Zr(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Zr(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.834
_cell_length_b   6.497
_cell_length_c   5.834
_cell_angle_alpha   90.052
_cell_angle_beta   120.015
_cell_angle_gamma   116.604
_symmetry_Int_Tables_number   1
_cell_volume   163.832
_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
  Sr  Sr0  1  0.447  0.670  0.224  1.0
  Sr  Sr1  1  0.381  0.072  0.691  1.0
  Mg  Mg2  1  0.741  0.610  0.869  1.0
  Zr  Zr3  1  0.987  0.480  0.493  1.0
  V  V4  1  0.046  0.069  0.023  1.0
  O  O5  1  0.013  0.767  0.258  1.0
  O  O6  1  0.040  0.302  0.780  1.0
  O  O7  1  0.509  0.766  0.754  1.0
  O  O8  1  0.522  0.302  0.262  1.0
  O  O9  1  0.039  0.300  0.261  1.0
  O  O10  1  0.013  0.768  0.755  1.0
[/CIF]
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The crystal structure described by Sr2MgZrVO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(1) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one O(4) and two equivalent O(1) atoms. Zr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Zr(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sr(1), one Zr(1), and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Zr(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Sr(2), two equivalent Sr(1), one Mg(1), one Zr(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2MgZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.834
_cell_length_b   6.497
_cell_length_c   5.834
_cell_angle_alpha   90.052
_cell_angle_beta   120.015
_cell_angle_gamma   116.604
_symmetry_Int_Tables_number   1
_cell_volume   163.832
_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
  Sr  Sr0  1  0.447  0.670  0.224  1.0
  Sr  Sr1  1  0.381  0.072  0.691  1.0
  Mg  Mg2  1  0.741  0.610  0.869  1.0
  Zr  Zr3  1  0.987  0.480  0.493  1.0
  V  V4  1  0.046  0.069  0.023  1.0
  O  O5  1  0.013  0.767  0.258  1.0
  O  O6  1  0.040  0.302  0.780  1.0
  O  O7  1  0.509  0.766  0.754  1.0
  O  O8  1  0.522  0.302  0.262  1.0
  O  O9  1  0.039  0.300  0.261  1.0
  O  O10  1  0.013  0.768  0.755  1.0
[/CIF]
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