The crystal structure described by CsMgNb(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), and three equivalent O(3) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. Nb(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-49°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Nb(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Nb(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Cs(1), one Mg(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one P(1) atom. is represented by the CIF card [CIF]
data_CsMgNb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.229
_cell_length_c   10.387
_cell_angle_alpha   81.091
_cell_angle_beta   81.079
_cell_angle_gamma   61.640
_symmetry_Int_Tables_number   1
_cell_volume   243.183
_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  0.925  0.951  0.918  1.0
  Mg  Mg1  1  0.130  0.118  0.257  1.0
  Nb  Nb2  1  0.996  0.996  0.527  1.0
  P  P3  1  0.393  0.388  0.322  1.0
  P  P4  1  0.623  0.619  0.687  1.0
  O  O5  1  0.723  0.300  0.661  1.0
  O  O6  1  0.795  0.743  0.582  1.0
  O  O7  1  0.658  0.634  0.828  1.0
  O  O8  1  0.287  0.802  0.664  1.0
  O  O9  1  0.355  0.335  0.183  1.0
  O  O10  1  0.232  0.241  0.418  1.0
  O  O11  1  0.728  0.241  0.344  1.0
  O  O12  1  0.257  0.719  0.338  1.0
[/CIF]
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The crystal structure described by CsMgNb(PO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), and three equivalent O(3) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. Nb(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-49°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-39°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Nb(1), and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Nb(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Cs(1), one Mg(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one P(1) atom. is represented by the CIF card [CIF]
data_CsMgNb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.173
_cell_length_b   5.229
_cell_length_c   10.387
_cell_angle_alpha   81.091
_cell_angle_beta   81.079
_cell_angle_gamma   61.640
_symmetry_Int_Tables_number   1
_cell_volume   243.183
_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  0.925  0.951  0.918  1.0
  Mg  Mg1  1  0.130  0.118  0.257  1.0
  Nb  Nb2  1  0.996  0.996  0.527  1.0
  P  P3  1  0.393  0.388  0.322  1.0
  P  P4  1  0.623  0.619  0.687  1.0
  O  O5  1  0.723  0.300  0.661  1.0
  O  O6  1  0.795  0.743  0.582  1.0
  O  O7  1  0.658  0.634  0.828  1.0
  O  O8  1  0.287  0.802  0.664  1.0
  O  O9  1  0.355  0.335  0.183  1.0
  O  O10  1  0.232  0.241  0.418  1.0
  O  O11  1  0.728  0.241  0.344  1.0
  O  O12  1  0.257  0.719  0.338  1.0
[/CIF]
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