The structure described by CsMgNb(PO4)2 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(6), three equivalent O(3), and three equivalent O(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(1) atoms. Nb(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form 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(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Nb(1), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate 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 single-bond geometry to three equivalent Cs(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(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   5.154
_cell_length_b   5.154
_cell_length_c   9.242
_cell_angle_alpha   89.518
_cell_angle_beta   89.518
_cell_angle_gamma   63.850
_symmetry_Int_Tables_number   1
_cell_volume   220.375
_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  0.987  0.987  0.040  1.0
  Mg  Mg1  1  0.333  0.333  0.635  1.0
  Nb  Nb2  1  0.999  0.999  0.503  1.0
  P  P3  1  0.371  0.371  0.317  1.0
  P  P4  1  0.634  0.634  0.709  1.0
  O  O5  1  0.740  0.298  0.674  1.0
  O  O6  1  0.766  0.766  0.597  1.0
  O  O7  1  0.682  0.682  0.865  1.0
  O  O8  1  0.298  0.740  0.674  1.0
  O  O9  1  0.311  0.311  0.166  1.0
  O  O10  1  0.245  0.245  0.443  1.0
  O  O11  1  0.702  0.245  0.352  1.0
  O  O12  1  0.245  0.702  0.352  1.0
[/CIF]
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The structure described by CsMgNb(PO4)2 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(6), three equivalent O(3), and three equivalent O(4) atoms. Mg(1) is bonded in a 3-coordinate geometry to one O(5) and two equivalent O(1) atoms. Nb(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form 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(4), one O(5), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Nb(1), and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate 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 single-bond geometry to three equivalent Cs(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(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   5.154
_cell_length_b   5.154
_cell_length_c   9.242
_cell_angle_alpha   89.518
_cell_angle_beta   89.518
_cell_angle_gamma   63.850
_symmetry_Int_Tables_number   1
_cell_volume   220.375
_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  0.987  0.987  0.040  1.0
  Mg  Mg1  1  0.333  0.333  0.635  1.0
  Nb  Nb2  1  0.999  0.999  0.503  1.0
  P  P3  1  0.371  0.371  0.317  1.0
  P  P4  1  0.634  0.634  0.709  1.0
  O  O5  1  0.740  0.298  0.674  1.0
  O  O6  1  0.766  0.766  0.597  1.0
  O  O7  1  0.682  0.682  0.865  1.0
  O  O8  1  0.298  0.740  0.674  1.0
  O  O9  1  0.311  0.311  0.166  1.0
  O  O10  1  0.245  0.245  0.443  1.0
  O  O11  1  0.702  0.245  0.352  1.0
  O  O12  1  0.245  0.702  0.352  1.0
[/CIF]
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