The structure described by CsMgLaNb2O7 crystallizes in the orthorhombic Pmm2 space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(6) atoms. Mg(1) is bonded in a square co-planar geometry to one O(2), one O(4), and two equivalent O(7) atoms. La(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(7), two equivalent O(4), and two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded to two equivalent La(1) and two equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the sixth O site, O(6) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the seventh O site, O(7) is bonded in a square co-planar geometry to two equivalent Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF card [CIF]
data_CsLaMgNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.937
_cell_length_b   5.109
_cell_length_c   11.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.112
_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
  Cs  Cs0  1  0.000  0.000  0.500  1.0
  La  La1  1  0.000  0.000  0.999  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Nb  Nb3  1  0.500  0.500  0.205  1.0
  Nb  Nb4  1  0.500  0.500  0.796  1.0
  O  O5  1  0.500  0.500  0.637  1.0
  O  O6  1  0.000  0.500  0.169  1.0
  O  O7  1  0.500  0.000  0.137  1.0
  O  O8  1  0.000  0.500  0.831  1.0
  O  O9  1  0.500  0.000  0.863  1.0
  O  O10  1  0.500  0.500  0.363  1.0
  O  O11  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by CsMgLaNb2O7 crystallizes in the orthorhombic Pmm2 space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(6) atoms. Mg(1) is bonded in a square co-planar geometry to one O(2), one O(4), and two equivalent O(7) atoms. La(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(6), one O(7), two equivalent O(2), and two equivalent O(3) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(7), two equivalent O(4), and two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Nb(2) atoms. In the fifth O site, O(5) is bonded to two equivalent La(1) and two equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the sixth O site, O(6) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the seventh O site, O(7) is bonded in a square co-planar geometry to two equivalent Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF card [CIF]
data_CsLaMgNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.937
_cell_length_b   5.109
_cell_length_c   11.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.112
_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
  Cs  Cs0  1  0.000  0.000  0.500  1.0
  La  La1  1  0.000  0.000  0.999  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Nb  Nb3  1  0.500  0.500  0.205  1.0
  Nb  Nb4  1  0.500  0.500  0.796  1.0
  O  O5  1  0.500  0.500  0.637  1.0
  O  O6  1  0.000  0.500  0.169  1.0
  O  O7  1  0.500  0.000  0.137  1.0
  O  O8  1  0.000  0.500  0.831  1.0
  O  O9  1  0.500  0.000  0.863  1.0
  O  O10  1  0.500  0.500  0.363  1.0
  O  O11  1  0.500  0.500  0.000  1.0
[/CIF]
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