The material described by BaCaTbSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TbO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form SnO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. In the second Sn site, Sn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Tb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Tb(1), and one Sn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Tb(2), and one Sn(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Tb(1), and one Sn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Ca(1), one Tb(2), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing OBa2CaTbSn square pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Tb(1), and one Sn(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Tb(2), and one Sn(1) atom. is represented by the CIF card [CIF]
data_BaCaTbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   6.033
_cell_length_c   8.469
_cell_angle_alpha   90.297
_cell_angle_beta   89.612
_cell_angle_gamma   90.052
_symmetry_Int_Tables_number   1
_cell_volume   304.148
_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
  Ba  Ba0  1  0.994  0.032  0.250  1.0
  Ba  Ba1  1  0.006  0.968  0.750  1.0
  Ca  Ca2  1  0.510  0.539  0.254  1.0
  Ca  Ca3  1  0.490  0.461  0.746  1.0
  Tb  Tb4  1  0.500  0.000  0.000  1.0
  Tb  Tb5  1  0.000  0.500  0.500  1.0
  Sn  Sn6  1  0.000  0.500  0.000  1.0
  Sn  Sn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.205  0.227  0.963  1.0
  O  O9  1  0.309  0.714  0.557  1.0
  O  O10  1  0.795  0.773  0.037  1.0
  O  O11  1  0.691  0.286  0.443  1.0
  O  O12  1  0.282  0.696  0.939  1.0
  O  O13  1  0.223  0.205  0.529  1.0
  O  O14  1  0.718  0.304  0.061  1.0
  O  O15  1  0.777  0.795  0.471  1.0
  O  O16  1  0.436  0.936  0.260  1.0
  O  O17  1  0.108  0.497  0.238  1.0
  O  O18  1  0.564  0.064  0.740  1.0
  O  O19  1  0.892  0.503  0.762  1.0
[/CIF]
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The material described by BaCaTbSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TbO6 octahedra that share corners with two equivalent Sn(2)O6 octahedra and corners with four equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Tb site, Tb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TbO6 octahedra that share corners with two equivalent Sn(1)O6 octahedra and corners with four equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form SnO6 octahedra that share corners with two equivalent Tb(2)O6 octahedra and corners with four equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. In the second Sn site, Sn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form SnO6 octahedra that share corners with two equivalent Tb(1)O6 octahedra and corners with four equivalent Tb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-33°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Tb(1), and one Sn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Tb(2), and one Sn(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Tb(1), and one Sn(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ba(1), one Ca(1), one Tb(2), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing OBa2CaTbSn square pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Tb(1), and one Sn(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Tb(2), and one Sn(1) atom. is represented by the CIF card [CIF]
data_BaCaTbSnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   6.033
_cell_length_c   8.469
_cell_angle_alpha   90.297
_cell_angle_beta   89.612
_cell_angle_gamma   90.052
_symmetry_Int_Tables_number   1
_cell_volume   304.148
_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
  Ba  Ba0  1  0.994  0.032  0.250  1.0
  Ba  Ba1  1  0.006  0.968  0.750  1.0
  Ca  Ca2  1  0.510  0.539  0.254  1.0
  Ca  Ca3  1  0.490  0.461  0.746  1.0
  Tb  Tb4  1  0.500  0.000  0.000  1.0
  Tb  Tb5  1  0.000  0.500  0.500  1.0
  Sn  Sn6  1  0.000  0.500  0.000  1.0
  Sn  Sn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.205  0.227  0.963  1.0
  O  O9  1  0.309  0.714  0.557  1.0
  O  O10  1  0.795  0.773  0.037  1.0
  O  O11  1  0.691  0.286  0.443  1.0
  O  O12  1  0.282  0.696  0.939  1.0
  O  O13  1  0.223  0.205  0.529  1.0
  O  O14  1  0.718  0.304  0.061  1.0
  O  O15  1  0.777  0.795  0.471  1.0
  O  O16  1  0.436  0.936  0.260  1.0
  O  O17  1  0.108  0.497  0.238  1.0
  O  O18  1  0.564  0.064  0.740  1.0
  O  O19  1  0.892  0.503  0.762  1.0
[/CIF]
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