The material structure described by Sr3ZrTi2O9 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(5), one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(5), two equivalent O(6), four equivalent O(2), and four equivalent O(8) atoms to form distorted 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 four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. Zr(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(8) atoms to form ZrO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Ti(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 0-17°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(8) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with five equivalent Zr(1)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 0-17°. In the third Ti site, Ti(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the second O site, O(7) is bonded to four equivalent Sr(1), one Ti(1), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(8) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the fourth O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Sr3ZrTi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.693
_cell_length_c   12.671
_cell_angle_alpha   77.158
_cell_angle_beta   77.158
_cell_angle_gamma   90.507
_symmetry_Int_Tables_number   1
_cell_volume   389.664
_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
  Sr  Sr0  1  0.421  0.921  0.160  1.0
  Sr  Sr1  1  0.079  0.579  0.840  1.0
  Sr  Sr2  1  0.751  0.249  0.500  1.0
  Sr  Sr3  1  0.579  0.079  0.840  1.0
  Sr  Sr4  1  0.249  0.751  0.500  1.0
  Sr  Sr5  1  0.921  0.421  0.160  1.0
  Zr  Zr6  1  0.334  0.334  0.334  1.0
  Zr  Zr7  1  0.666  0.666  0.666  1.0
  Ti  Ti8  1  0.500  0.500  0.000  1.0
  Ti  Ti9  1  0.835  0.835  0.328  1.0
  Ti  Ti10  1  0.165  0.165  0.672  1.0
  Ti  Ti11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.612  0.612  0.841  1.0
  O  O13  1  0.284  0.284  0.506  1.0
  O  O14  1  0.950  0.950  0.163  1.0
  O  O15  1  0.388  0.388  0.159  1.0
  O  O16  1  0.050  0.050  0.837  1.0
  O  O17  1  0.716  0.716  0.494  1.0
  O  O18  1  0.259  0.259  0.981  1.0
  O  O19  1  0.936  0.936  0.645  1.0
  O  O20  1  0.605  0.605  0.306  1.0
  O  O21  1  0.741  0.741  0.019  1.0
  O  O22  1  0.395  0.395  0.694  1.0
  O  O23  1  0.064  0.064  0.355  1.0
  O  O24  1  0.250  0.750  0.000  1.0
  O  O25  1  0.594  0.077  0.331  1.0
  O  O26  1  0.923  0.406  0.669  1.0
  O  O27  1  0.750  0.250  0.000  1.0
  O  O28  1  0.077  0.594  0.331  1.0
  O  O29  1  0.406  0.923  0.669  1.0
[/CIF]
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The material structure described by Sr3ZrTi2O9 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to one O(5), one O(6), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(5), two equivalent O(6), four equivalent O(2), and four equivalent O(8) atoms to form distorted 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 four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. Zr(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(8) atoms to form ZrO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with five equivalent Ti(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 0-17°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(8) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with five equivalent Zr(1)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 0-17°. In the third Ti site, Ti(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the second O site, O(7) is bonded to four equivalent Sr(1), one Ti(1), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(8) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the fourth O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fifth O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Sr(2), one Zr(1), and one Ti(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_Sr3ZrTi2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.693
_cell_length_c   12.671
_cell_angle_alpha   77.158
_cell_angle_beta   77.158
_cell_angle_gamma   90.507
_symmetry_Int_Tables_number   1
_cell_volume   389.664
_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
  Sr  Sr0  1  0.421  0.921  0.160  1.0
  Sr  Sr1  1  0.079  0.579  0.840  1.0
  Sr  Sr2  1  0.751  0.249  0.500  1.0
  Sr  Sr3  1  0.579  0.079  0.840  1.0
  Sr  Sr4  1  0.249  0.751  0.500  1.0
  Sr  Sr5  1  0.921  0.421  0.160  1.0
  Zr  Zr6  1  0.334  0.334  0.334  1.0
  Zr  Zr7  1  0.666  0.666  0.666  1.0
  Ti  Ti8  1  0.500  0.500  0.000  1.0
  Ti  Ti9  1  0.835  0.835  0.328  1.0
  Ti  Ti10  1  0.165  0.165  0.672  1.0
  Ti  Ti11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.612  0.612  0.841  1.0
  O  O13  1  0.284  0.284  0.506  1.0
  O  O14  1  0.950  0.950  0.163  1.0
  O  O15  1  0.388  0.388  0.159  1.0
  O  O16  1  0.050  0.050  0.837  1.0
  O  O17  1  0.716  0.716  0.494  1.0
  O  O18  1  0.259  0.259  0.981  1.0
  O  O19  1  0.936  0.936  0.645  1.0
  O  O20  1  0.605  0.605  0.306  1.0
  O  O21  1  0.741  0.741  0.019  1.0
  O  O22  1  0.395  0.395  0.694  1.0
  O  O23  1  0.064  0.064  0.355  1.0
  O  O24  1  0.250  0.750  0.000  1.0
  O  O25  1  0.594  0.077  0.331  1.0
  O  O26  1  0.923  0.406  0.669  1.0
  O  O27  1  0.750  0.250  0.000  1.0
  O  O28  1  0.077  0.594  0.331  1.0
  O  O29  1  0.406  0.923  0.669  1.0
[/CIF]
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