The structure described by Sr3CaHf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. In the second Hf site, Hf(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 22-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Hf(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), and two equivalent Hf(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Ca(1), one Hf(1), and one Hf(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one Hf(1), and one Hf(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Hf(1), and one Hf(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one Hf(1), and one Hf(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3CaHf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.201
_cell_length_b   5.750
_cell_length_c   5.814
_cell_angle_alpha   89.956
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.147
_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  0.500  0.004  0.030  1.0
  Sr  Sr1  1  0.000  0.507  0.473  1.0
  Sr  Sr2  1  0.000  0.993  0.967  1.0
  Ca  Ca3  1  0.500  0.502  0.539  1.0
  Hf  Hf4  1  0.253  1.000  0.499  1.0
  Hf  Hf5  1  0.748  0.500  0.001  1.0
  Hf  Hf6  1  0.747  1.000  0.499  1.0
  Hf  Hf7  1  0.252  0.500  0.001  1.0
  O  O8  1  0.500  0.565  0.964  1.0
  O  O9  1  0.500  0.914  0.485  1.0
  O  O10  1  0.000  0.433  0.022  1.0
  O  O11  1  0.000  0.064  0.509  1.0
  O  O12  1  0.282  0.209  0.791  1.0
  O  O13  1  0.703  0.297  0.297  1.0
  O  O14  1  0.782  0.793  0.207  1.0
  O  O15  1  0.216  0.710  0.711  1.0
  O  O16  1  0.218  0.793  0.207  1.0
  O  O17  1  0.784  0.710  0.711  1.0
  O  O18  1  0.718  0.209  0.791  1.0
  O  O19  1  0.297  0.297  0.297  1.0
[/CIF]
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The structure described by Sr3CaHf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. In the second Hf site, Hf(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 22-29°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Hf(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), and two equivalent Hf(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Ca(1), one Hf(1), and one Hf(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one Hf(1), and one Hf(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Hf(1), and one Hf(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one Hf(1), and one Hf(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3CaHf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.201
_cell_length_b   5.750
_cell_length_c   5.814
_cell_angle_alpha   89.956
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   274.147
_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  0.500  0.004  0.030  1.0
  Sr  Sr1  1  0.000  0.507  0.473  1.0
  Sr  Sr2  1  0.000  0.993  0.967  1.0
  Ca  Ca3  1  0.500  0.502  0.539  1.0
  Hf  Hf4  1  0.253  1.000  0.499  1.0
  Hf  Hf5  1  0.748  0.500  0.001  1.0
  Hf  Hf6  1  0.747  1.000  0.499  1.0
  Hf  Hf7  1  0.252  0.500  0.001  1.0
  O  O8  1  0.500  0.565  0.964  1.0
  O  O9  1  0.500  0.914  0.485  1.0
  O  O10  1  0.000  0.433  0.022  1.0
  O  O11  1  0.000  0.064  0.509  1.0
  O  O12  1  0.282  0.209  0.791  1.0
  O  O13  1  0.703  0.297  0.297  1.0
  O  O14  1  0.782  0.793  0.207  1.0
  O  O15  1  0.216  0.710  0.711  1.0
  O  O16  1  0.218  0.793  0.207  1.0
  O  O17  1  0.784  0.710  0.711  1.0
  O  O18  1  0.718  0.209  0.791  1.0
  O  O19  1  0.297  0.297  0.297  1.0
[/CIF]
.