The material described by Ba3CaTi3O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(1), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. Ca(1) is bonded in a square co-planar geometry to one O(3), one O(6), one O(7), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the third Ti site, Ti(3) 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 TiO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CaTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.064
_cell_length_b   5.940
_cell_length_c   7.415
_cell_angle_alpha   88.809
_cell_angle_beta   89.203
_cell_angle_gamma   121.704
_symmetry_Int_Tables_number   1
_cell_volume   227.067
_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
  Ba  Ba0  1  0.086  0.012  0.066  1.0
  Ba  Ba1  1  0.247  0.654  0.601  1.0
  Ba  Ba2  1  0.667  0.333  0.333  1.0
  Ca  Ca3  1  0.667  0.834  0.833  1.0
  Ti  Ti4  1  0.990  0.020  0.510  1.0
  Ti  Ti5  1  0.344  0.646  0.157  1.0
  Ti  Ti6  1  0.665  0.333  0.833  1.0
  O  O7  1  0.033  0.514  0.007  1.0
  O  O8  1  0.167  0.333  0.333  1.0
  O  O9  1  0.510  0.008  0.010  1.0
  O  O10  1  0.666  0.833  0.333  1.0
  O  O11  1  0.302  0.153  0.660  1.0
  O  O12  1  0.515  0.489  0.016  1.0
  O  O13  1  0.824  0.659  0.656  1.0
  O  O14  1  0.818  0.178  0.651  1.0
[/CIF]
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The material described by Ba3CaTi3O8 crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(1), one O(3), one O(5), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. Ca(1) is bonded in a square co-planar geometry to one O(3), one O(6), one O(7), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 4-9°. In the third Ti site, Ti(3) 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 TiO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ca(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3CaTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.064
_cell_length_b   5.940
_cell_length_c   7.415
_cell_angle_alpha   88.809
_cell_angle_beta   89.203
_cell_angle_gamma   121.704
_symmetry_Int_Tables_number   1
_cell_volume   227.067
_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
  Ba  Ba0  1  0.086  0.012  0.066  1.0
  Ba  Ba1  1  0.247  0.654  0.601  1.0
  Ba  Ba2  1  0.667  0.333  0.333  1.0
  Ca  Ca3  1  0.667  0.834  0.833  1.0
  Ti  Ti4  1  0.990  0.020  0.510  1.0
  Ti  Ti5  1  0.344  0.646  0.157  1.0
  Ti  Ti6  1  0.665  0.333  0.833  1.0
  O  O7  1  0.033  0.514  0.007  1.0
  O  O8  1  0.167  0.333  0.333  1.0
  O  O9  1  0.510  0.008  0.010  1.0
  O  O10  1  0.666  0.833  0.333  1.0
  O  O11  1  0.302  0.153  0.660  1.0
  O  O12  1  0.515  0.489  0.016  1.0
  O  O13  1  0.824  0.659  0.656  1.0
  O  O14  1  0.818  0.178  0.651  1.0
[/CIF]
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