The compound described by CaLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one La(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one La(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one La(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent La(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent La(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one La(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaMgTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.728
_cell_length_b   5.586
_cell_length_c   9.680
_cell_angle_alpha   54.767
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.978
_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
  Ca  Ca0  1  0.796  0.753  0.751  1.0
  Ca  Ca1  1  0.204  0.753  0.251  1.0
  La  La2  1  0.300  0.239  0.752  1.0
  La  La3  1  0.700  0.239  0.252  1.0
  Mg  Mg4  1  0.246  0.998  0.500  1.0
  Mg  Mg5  1  0.754  0.998  0.000  1.0
  Ta  Ta6  1  0.757  0.499  0.501  1.0
  Ta  Ta7  1  0.243  0.499  0.001  1.0
  O  O8  1  0.782  0.660  0.255  1.0
  O  O9  1  0.047  0.268  0.543  1.0
  O  O10  1  0.054  0.836  0.957  1.0
  O  O11  1  0.561  0.164  0.544  1.0
  O  O12  1  0.535  0.741  0.952  1.0
  O  O13  1  0.275  0.342  0.245  1.0
  O  O14  1  0.218  0.660  0.755  1.0
  O  O15  1  0.953  0.268  0.043  1.0
  O  O16  1  0.946  0.836  0.457  1.0
  O  O17  1  0.439  0.164  0.044  1.0
  O  O18  1  0.465  0.741  0.452  1.0
  O  O19  1  0.725  0.342  0.745  1.0
[/CIF]
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The compound described by CaLaMgTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one La(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one La(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mg(1), one La(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent La(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Mg(1), two equivalent La(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Mg(1), one La(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaMgTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.728
_cell_length_b   5.586
_cell_length_c   9.680
_cell_angle_alpha   54.767
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.978
_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
  Ca  Ca0  1  0.796  0.753  0.751  1.0
  Ca  Ca1  1  0.204  0.753  0.251  1.0
  La  La2  1  0.300  0.239  0.752  1.0
  La  La3  1  0.700  0.239  0.252  1.0
  Mg  Mg4  1  0.246  0.998  0.500  1.0
  Mg  Mg5  1  0.754  0.998  0.000  1.0
  Ta  Ta6  1  0.757  0.499  0.501  1.0
  Ta  Ta7  1  0.243  0.499  0.001  1.0
  O  O8  1  0.782  0.660  0.255  1.0
  O  O9  1  0.047  0.268  0.543  1.0
  O  O10  1  0.054  0.836  0.957  1.0
  O  O11  1  0.561  0.164  0.544  1.0
  O  O12  1  0.535  0.741  0.952  1.0
  O  O13  1  0.275  0.342  0.245  1.0
  O  O14  1  0.218  0.660  0.755  1.0
  O  O15  1  0.953  0.268  0.043  1.0
  O  O16  1  0.946  0.836  0.457  1.0
  O  O17  1  0.439  0.164  0.044  1.0
  O  O18  1  0.465  0.741  0.452  1.0
  O  O19  1  0.725  0.342  0.745  1.0
[/CIF]
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