The material structure described by Sr4Zr3TiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the third Zr site, Zr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Sr4Zr3TiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.825
_cell_length_c   8.207
_cell_angle_alpha   90.000
_cell_angle_beta   89.975
_cell_angle_gamma   89.982
_symmetry_Int_Tables_number   1
_cell_volume   277.106
_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  0.506  0.027  0.758  1.0
  Sr  Sr1  1  0.993  0.523  0.758  1.0
  Sr  Sr2  1  0.494  0.973  0.242  1.0
  Sr  Sr3  1  0.007  0.477  0.242  1.0
  Zr  Zr4  1  0.000  0.000  0.500  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  Ti  Ti7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.434  0.487  0.760  1.0
  O  O9  1  0.074  0.985  0.751  1.0
  O  O10  1  0.566  0.513  0.240  1.0
  O  O11  1  0.926  0.015  0.249  1.0
  O  O12  1  0.722  0.763  0.967  1.0
  O  O13  1  0.788  0.289  0.541  1.0
  O  O14  1  0.288  0.212  0.460  1.0
  O  O15  1  0.237  0.722  0.034  1.0
  O  O16  1  0.278  0.237  0.033  1.0
  O  O17  1  0.212  0.711  0.459  1.0
  O  O18  1  0.712  0.788  0.540  1.0
  O  O19  1  0.763  0.278  0.966  1.0
[/CIF]
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The material structure described by Sr4Zr3TiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the third Zr site, Zr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(2), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Sr4Zr3TiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.825
_cell_length_c   8.207
_cell_angle_alpha   90.000
_cell_angle_beta   89.975
_cell_angle_gamma   89.982
_symmetry_Int_Tables_number   1
_cell_volume   277.106
_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  0.506  0.027  0.758  1.0
  Sr  Sr1  1  0.993  0.523  0.758  1.0
  Sr  Sr2  1  0.494  0.973  0.242  1.0
  Sr  Sr3  1  0.007  0.477  0.242  1.0
  Zr  Zr4  1  0.000  0.000  0.500  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  Ti  Ti7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.434  0.487  0.760  1.0
  O  O9  1  0.074  0.985  0.751  1.0
  O  O10  1  0.566  0.513  0.240  1.0
  O  O11  1  0.926  0.015  0.249  1.0
  O  O12  1  0.722  0.763  0.967  1.0
  O  O13  1  0.788  0.289  0.541  1.0
  O  O14  1  0.288  0.212  0.460  1.0
  O  O15  1  0.237  0.722  0.034  1.0
  O  O16  1  0.278  0.237  0.033  1.0
  O  O17  1  0.212  0.711  0.459  1.0
  O  O18  1  0.712  0.788  0.540  1.0
  O  O19  1  0.763  0.278  0.966  1.0
[/CIF]
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