The compound described by Sr2ZrVO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(12), one O(21), one O(24), one O(5), one O(8), one O(9), two equivalent O(1), two equivalent O(13), and two equivalent O(17) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(21), one O(22), one O(5), one O(6), one O(9), two equivalent O(14), two equivalent O(18), and two equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(22), one O(23), one O(6), one O(7), two equivalent O(15), two equivalent O(19), and two equivalent O(3) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(23), one O(24), one O(7), one O(8), two equivalent O(16), two equivalent O(20), and two equivalent O(4) atoms. In the fifth Sr site, Sr(5) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(18), one O(2), two equivalent O(21), two equivalent O(5), and two equivalent O(9) atoms. In the sixth Sr site, Sr(6) is bonded in a 12-coordinate geometry to one O(14), one O(15), one O(18), one O(19), one O(2), one O(3), two equivalent O(10), two equivalent O(22), and two equivalent O(6) atoms. In the seventh Sr site, Sr(7) is bonded in a 12-coordinate geometry to one O(15), one O(16), one O(19), one O(20), one O(3), one O(4), two equivalent O(11), two equivalent O(23), and two equivalent O(7) atoms. In the eighth Sr site, Sr(8) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(16), one O(17), one O(20), one O(4), two equivalent O(12), two equivalent O(24), and two equivalent O(8) atoms. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom to form ZrO6 octahedra that share corners with three equivalent V(3)O6 octahedra and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. In the second Zr site, Zr(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. In the third Zr site, Zr(3) is bonded to one O(11), one O(15), one O(19), one O(23), one O(3), and one O(7) atom to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. In the fourth Zr site, Zr(4) is bonded to one O(12), one O(16), one O(20), one O(24), one O(4), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent V(2)O6 octahedra and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(15), one O(19), one O(22), one O(3), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. In the second V site, V(2) is bonded to one O(11), one O(16), one O(20), one O(23), one O(4), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(13), one O(17), one O(24), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. In the fourth V site, V(4) is bonded to one O(14), one O(18), one O(2), one O(21), one O(5), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(5), one Sr(8), two equivalent Sr(1), one Zr(1), and one V(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Zr(2), and one V(4) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(3), one Zr(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(7), one Sr(8), two equivalent Sr(4), one Zr(4), and one V(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(5), one Zr(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(6), one Zr(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(7), one Zr(3), and one V(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(8), one Zr(4), and one V(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(5), one Zr(1), and one V(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(6), one Zr(2), and one V(1) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(7), one Zr(3), and one V(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(8), one Zr(4), and one V(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(8), two equivalent Sr(1), one Zr(1), and one V(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Zr(2), and one V(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(3), one Zr(3), and one V(1) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Sr(7), one Sr(8), two equivalent Sr(4), one Zr(4), and one V(2) atom. In the seventeenth O site, O(17) is bonded to one Sr(5), one Sr(8), two equivalent Sr(1), one Zr(1), and one V(3) atom to form distorted corner-sharing OSr4ZrV octahedra. The corner-sharing octahedral tilt angles are 4°. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Zr(2), and one V(4) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(3), one Zr(3), and one V(1) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Sr(7), one Sr(8), two equivalent Sr(4), one Zr(4), and one V(2) atom. In the twenty-first O site, O(21) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(5), one Zr(1), and one V(4) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(6), one Zr(2), and one V(1) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(7), one Zr(3), and one V(2) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(8), one Zr(4), and one V(3) atom. is represented by the CIF file [CIF]
data_Sr2ZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   5.748
_cell_length_c   18.925
_cell_angle_alpha   81.636
_cell_angle_beta   90.126
_cell_angle_gamma   120.072
_symmetry_Int_Tables_number   1
_cell_volume   528.046
_cell_formula_units_Z   4
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  0.315  0.622  0.063  1.0
  Sr  Sr1  1  0.554  0.131  0.311  1.0
  Sr  Sr2  1  0.812  0.627  0.562  1.0
  Sr  Sr3  1  0.076  0.116  0.812  1.0
  Sr  Sr4  1  0.933  0.882  0.187  1.0
  Sr  Sr5  1  0.176  0.383  0.438  1.0
  Sr  Sr6  1  0.437  0.869  0.688  1.0
  Sr  Sr7  1  0.698  0.370  0.939  1.0
  Zr  Zr8  1  0.624  0.251  0.125  1.0
  Zr  Zr9  1  0.866  0.756  0.376  1.0
  Zr  Zr10  1  0.126  0.249  0.625  1.0
  Zr  Zr11  1  0.385  0.744  0.875  1.0
  V  V12  1  0.496  0.004  0.500  1.0
  V  V13  1  0.753  0.493  0.750  1.0
  V  V14  1  0.007  0.999  1.000  1.0
  V  V15  1  0.244  0.503  0.250  1.0
  O  O16  1  0.779  0.611  0.050  1.0
  O  O17  1  0.016  0.116  0.301  1.0
  O  O18  1  0.307  0.617  0.552  1.0
  O  O19  1  0.564  0.107  0.800  1.0
  O  O20  1  0.468  0.889  0.199  1.0
  O  O21  1  0.682  0.390  0.449  1.0
  O  O22  1  0.945  0.881  0.698  1.0
  O  O23  1  0.238  0.387  0.950  1.0
  O  O24  1  0.961  0.444  0.187  1.0
  O  O25  1  0.168  0.928  0.443  1.0
  O  O26  1  0.436  0.417  0.693  1.0
  O  O27  1  0.740  0.942  0.935  1.0
  O  O28  1  0.280  0.054  0.065  1.0
  O  O29  1  0.520  0.562  0.313  1.0
  O  O30  1  0.817  0.083  0.555  1.0
  O  O31  1  0.076  0.569  0.809  1.0
  O  O32  1  0.833  0.120  0.066  1.0
  O  O33  1  0.071  0.624  0.318  1.0
  O  O34  1  0.348  0.106  0.573  1.0
  O  O35  1  0.615  0.602  0.822  1.0
  O  O36  1  0.408  0.380  0.183  1.0
  O  O37  1  0.630  0.894  0.428  1.0
  O  O38  1  0.906  0.393  0.678  1.0
  O  O39  1  0.189  0.882  0.933  1.0
[/CIF]
.
The compound described by Sr2ZrVO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(12), one O(21), one O(24), one O(5), one O(8), one O(9), two equivalent O(1), two equivalent O(13), and two equivalent O(17) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(21), one O(22), one O(5), one O(6), one O(9), two equivalent O(14), two equivalent O(18), and two equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(22), one O(23), one O(6), one O(7), two equivalent O(15), two equivalent O(19), and two equivalent O(3) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to one O(11), one O(12), one O(23), one O(24), one O(7), one O(8), two equivalent O(16), two equivalent O(20), and two equivalent O(4) atoms. In the fifth Sr site, Sr(5) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(18), one O(2), two equivalent O(21), two equivalent O(5), and two equivalent O(9) atoms. In the sixth Sr site, Sr(6) is bonded in a 12-coordinate geometry to one O(14), one O(15), one O(18), one O(19), one O(2), one O(3), two equivalent O(10), two equivalent O(22), and two equivalent O(6) atoms. In the seventh Sr site, Sr(7) is bonded in a 12-coordinate geometry to one O(15), one O(16), one O(19), one O(20), one O(3), one O(4), two equivalent O(11), two equivalent O(23), and two equivalent O(7) atoms. In the eighth Sr site, Sr(8) is bonded in a 12-coordinate geometry to one O(1), one O(13), one O(16), one O(17), one O(20), one O(4), two equivalent O(12), two equivalent O(24), and two equivalent O(8) atoms. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(13), one O(17), one O(21), one O(5), and one O(9) atom to form ZrO6 octahedra that share corners with three equivalent V(3)O6 octahedra and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-19°. In the second Zr site, Zr(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(22), and one O(6) atom to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-20°. In the third Zr site, Zr(3) is bonded to one O(11), one O(15), one O(19), one O(23), one O(3), and one O(7) atom to form ZrO6 octahedra that share corners with three equivalent V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. In the fourth Zr site, Zr(4) is bonded to one O(12), one O(16), one O(20), one O(24), one O(4), and one O(8) atom to form ZrO6 octahedra that share corners with three equivalent V(2)O6 octahedra and corners with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(15), one O(19), one O(22), one O(3), and one O(6) atom to form VO6 octahedra that share corners with three equivalent Zr(2)O6 octahedra and corners with three equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. In the second V site, V(2) is bonded to one O(11), one O(16), one O(20), one O(23), one O(4), and one O(7) atom to form VO6 octahedra that share corners with three equivalent Zr(3)O6 octahedra and corners with three equivalent Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the third V site, V(3) is bonded to one O(1), one O(12), one O(13), one O(17), one O(24), and one O(8) atom to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. In the fourth V site, V(4) is bonded to one O(14), one O(18), one O(2), one O(21), one O(5), and one O(9) atom to form VO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(5), one Sr(8), two equivalent Sr(1), one Zr(1), and one V(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Zr(2), and one V(4) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(3), one Zr(3), and one V(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(7), one Sr(8), two equivalent Sr(4), one Zr(4), and one V(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(5), one Zr(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(6), one Zr(2), and one V(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(7), one Zr(3), and one V(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(8), one Zr(4), and one V(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(5), one Zr(1), and one V(4) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(6), one Zr(2), and one V(1) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(7), one Zr(3), and one V(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(8), one Zr(4), and one V(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(8), two equivalent Sr(1), one Zr(1), and one V(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Zr(2), and one V(4) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(3), one Zr(3), and one V(1) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Sr(7), one Sr(8), two equivalent Sr(4), one Zr(4), and one V(2) atom. In the seventeenth O site, O(17) is bonded to one Sr(5), one Sr(8), two equivalent Sr(1), one Zr(1), and one V(3) atom to form distorted corner-sharing OSr4ZrV octahedra. The corner-sharing octahedral tilt angles are 4°. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Sr(5), one Sr(6), two equivalent Sr(2), one Zr(2), and one V(4) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Sr(6), one Sr(7), two equivalent Sr(3), one Zr(3), and one V(1) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Sr(7), one Sr(8), two equivalent Sr(4), one Zr(4), and one V(2) atom. In the twenty-first O site, O(21) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), two equivalent Sr(5), one Zr(1), and one V(4) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(6), one Zr(2), and one V(1) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Sr(3), one Sr(4), two equivalent Sr(7), one Zr(3), and one V(2) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(4), two equivalent Sr(8), one Zr(4), and one V(3) atom. is represented by the CIF file [CIF]
data_Sr2ZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   5.748
_cell_length_c   18.925
_cell_angle_alpha   81.636
_cell_angle_beta   90.126
_cell_angle_gamma   120.072
_symmetry_Int_Tables_number   1
_cell_volume   528.046
_cell_formula_units_Z   4
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  0.315  0.622  0.063  1.0
  Sr  Sr1  1  0.554  0.131  0.311  1.0
  Sr  Sr2  1  0.812  0.627  0.562  1.0
  Sr  Sr3  1  0.076  0.116  0.812  1.0
  Sr  Sr4  1  0.933  0.882  0.187  1.0
  Sr  Sr5  1  0.176  0.383  0.438  1.0
  Sr  Sr6  1  0.437  0.869  0.688  1.0
  Sr  Sr7  1  0.698  0.370  0.939  1.0
  Zr  Zr8  1  0.624  0.251  0.125  1.0
  Zr  Zr9  1  0.866  0.756  0.376  1.0
  Zr  Zr10  1  0.126  0.249  0.625  1.0
  Zr  Zr11  1  0.385  0.744  0.875  1.0
  V  V12  1  0.496  0.004  0.500  1.0
  V  V13  1  0.753  0.493  0.750  1.0
  V  V14  1  0.007  0.999  1.000  1.0
  V  V15  1  0.244  0.503  0.250  1.0
  O  O16  1  0.779  0.611  0.050  1.0
  O  O17  1  0.016  0.116  0.301  1.0
  O  O18  1  0.307  0.617  0.552  1.0
  O  O19  1  0.564  0.107  0.800  1.0
  O  O20  1  0.468  0.889  0.199  1.0
  O  O21  1  0.682  0.390  0.449  1.0
  O  O22  1  0.945  0.881  0.698  1.0
  O  O23  1  0.238  0.387  0.950  1.0
  O  O24  1  0.961  0.444  0.187  1.0
  O  O25  1  0.168  0.928  0.443  1.0
  O  O26  1  0.436  0.417  0.693  1.0
  O  O27  1  0.740  0.942  0.935  1.0
  O  O28  1  0.280  0.054  0.065  1.0
  O  O29  1  0.520  0.562  0.313  1.0
  O  O30  1  0.817  0.083  0.555  1.0
  O  O31  1  0.076  0.569  0.809  1.0
  O  O32  1  0.833  0.120  0.066  1.0
  O  O33  1  0.071  0.624  0.318  1.0
  O  O34  1  0.348  0.106  0.573  1.0
  O  O35  1  0.615  0.602  0.822  1.0
  O  O36  1  0.408  0.380  0.183  1.0
  O  O37  1  0.630  0.894  0.428  1.0
  O  O38  1  0.906  0.393  0.678  1.0
  O  O39  1  0.189  0.882  0.933  1.0
[/CIF]
.