The material described by Sr2ZrVO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra; corners with eight equivalent Sr(2)O12 cuboctahedra; faces with two equivalent Sr(2)O12 cuboctahedra; faces with four equivalent Sr(1)O12 cuboctahedra; faces with two equivalent Zr(1)O6 octahedra; faces with two Zr(2,2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two equivalent V(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Zr(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent V(2)O6 octahedra. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Zr(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second V site, V(2) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra; corners with three Zr(2,2)O6 octahedra; faces with four equivalent Sr(1)O12 cuboctahedra; and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(2), and one V(2) atom. is represented by the CIF card [CIF]
data_Sr2ZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.708
_cell_length_b   5.708
_cell_length_c   5.734
_cell_angle_alpha   119.850
_cell_angle_beta   119.850
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   132.717
_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
  O  O0  1  0.756  0.756  0.512  1.0
  O  O1  1  0.244  0.244  0.488  1.0
  O  O2  1  0.240  0.240  1.000  1.0
  O  O3  1  0.760  0.760  0.000  1.0
  O  O4  1  0.760  0.240  1.000  1.0
  O  O5  1  0.240  0.760  0.000  1.0
  Sr  Sr6  1  0.750  0.250  0.500  1.0
  Sr  Sr7  1  0.250  0.750  0.500  1.0
  V  V8  1  1.000  0.000  0.000  1.0
  Zr  Zr9  1  0.500  0.500  1.000  1.0
[/CIF]
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The material described by Sr2ZrVO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra; corners with eight equivalent Sr(2)O12 cuboctahedra; faces with two equivalent Sr(2)O12 cuboctahedra; faces with four equivalent Sr(1)O12 cuboctahedra; faces with two equivalent Zr(1)O6 octahedra; faces with two Zr(2,2)O6 octahedra; faces with two equivalent V(1)O6 octahedra; and faces with two equivalent V(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Zr(2)O6 octahedra, faces with two equivalent V(1)O6 octahedra, and faces with two equivalent V(2)O6 octahedra. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(5), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Zr site, Zr(2) is bonded to one O(6), one O(8), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Zr(2)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second V site, V(2) is bonded to one O(5), one O(8), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra; corners with three Zr(2,2)O6 octahedra; faces with four equivalent Sr(1)O12 cuboctahedra; and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to four equivalent Sr(2), one Zr(2), and one V(2) atom. is represented by the CIF card [CIF]
data_Sr2ZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.708
_cell_length_b   5.708
_cell_length_c   5.734
_cell_angle_alpha   119.850
_cell_angle_beta   119.850
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   132.717
_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
  O  O0  1  0.756  0.756  0.512  1.0
  O  O1  1  0.244  0.244  0.488  1.0
  O  O2  1  0.240  0.240  1.000  1.0
  O  O3  1  0.760  0.760  0.000  1.0
  O  O4  1  0.760  0.240  1.000  1.0
  O  O5  1  0.240  0.760  0.000  1.0
  Sr  Sr6  1  0.750  0.250  0.500  1.0
  Sr  Sr7  1  0.250  0.750  0.500  1.0
  V  V8  1  1.000  0.000  0.000  1.0
  Zr  Zr9  1  0.500  0.500  1.000  1.0
[/CIF]
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