The compound described by Sr4Hf3TiO12 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 11-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 9-26°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the third Hf site, Hf(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(3), 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 Hf(1), and one Hf(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), one Hf(1), and one Hf(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(3), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(1), and one Hf(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Hf3TiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.732
_cell_length_b   8.233
_cell_length_c   5.738
_cell_angle_alpha   89.962
_cell_angle_beta   90.021
_cell_angle_gamma   90.018
_symmetry_Int_Tables_number   1
_cell_volume   270.796
_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  0.494  0.243  0.504  1.0
  Sr  Sr1  1  0.992  0.243  0.997  1.0
  Sr  Sr2  1  0.506  0.757  0.496  1.0
  Sr  Sr3  1  0.008  0.757  0.003  1.0
  Hf  Hf4  1  0.000  0.500  0.500  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  Hf  Hf6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.720  0.014  0.268  1.0
  O  O9  1  0.193  0.490  0.193  1.0
  O  O10  1  0.307  0.512  0.694  1.0
  O  O11  1  0.768  0.990  0.780  1.0
  O  O12  1  0.280  0.986  0.732  1.0
  O  O13  1  0.807  0.510  0.807  1.0
  O  O14  1  0.693  0.488  0.306  1.0
  O  O15  1  0.232  0.010  0.220  1.0
  O  O16  1  0.004  0.249  0.527  1.0
  O  O17  1  0.499  0.244  0.976  1.0
  O  O18  1  0.996  0.751  0.473  1.0
  O  O19  1  0.501  0.756  0.024  1.0
[/CIF]
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The compound described by Sr4Hf3TiO12 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 11-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 9-26°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the third Hf site, Hf(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Ti(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(3), 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 Hf(1), and one Hf(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), one Hf(1), and one Hf(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(3), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(1), and one Hf(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Hf3TiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.732
_cell_length_b   8.233
_cell_length_c   5.738
_cell_angle_alpha   89.962
_cell_angle_beta   90.021
_cell_angle_gamma   90.018
_symmetry_Int_Tables_number   1
_cell_volume   270.796
_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  0.494  0.243  0.504  1.0
  Sr  Sr1  1  0.992  0.243  0.997  1.0
  Sr  Sr2  1  0.506  0.757  0.496  1.0
  Sr  Sr3  1  0.008  0.757  0.003  1.0
  Hf  Hf4  1  0.000  0.500  0.500  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  Hf  Hf6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.720  0.014  0.268  1.0
  O  O9  1  0.193  0.490  0.193  1.0
  O  O10  1  0.307  0.512  0.694  1.0
  O  O11  1  0.768  0.990  0.780  1.0
  O  O12  1  0.280  0.986  0.732  1.0
  O  O13  1  0.807  0.510  0.807  1.0
  O  O14  1  0.693  0.488  0.306  1.0
  O  O15  1  0.232  0.010  0.220  1.0
  O  O16  1  0.004  0.249  0.527  1.0
  O  O17  1  0.499  0.244  0.976  1.0
  O  O18  1  0.996  0.751  0.473  1.0
  O  O19  1  0.501  0.756  0.024  1.0
[/CIF]
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