The compound described by Na3MgZr(PO4)3 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Mg(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Zr(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Mg(1), and one P(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(3), one Mg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one Mg(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Zr(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Mg(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na3MgZr(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.003
_cell_length_b   9.039
_cell_length_c   9.049
_cell_angle_alpha   119.963
_cell_angle_beta   119.573
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.326
_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
  Mg  Mg0  1  0.443  0.148  0.797  1.0
  Mg  Mg1  1  0.943  0.649  0.797  1.0
  Na  Na2  1  0.014  0.028  0.493  1.0
  Na  Na3  1  0.514  0.465  0.493  1.0
  Na  Na4  1  0.256  0.383  0.997  1.0
  Na  Na5  1  0.756  0.614  0.997  1.0
  Na  Na6  1  0.716  0.869  0.628  1.0
  Na  Na7  1  0.216  0.759  0.628  1.0
  O  O8  1  0.261  0.288  0.701  1.0
  O  O9  1  0.243  0.583  0.309  1.0
  O  O10  1  0.743  0.726  0.309  1.0
  O  O11  1  0.761  0.413  0.701  1.0
  O  O12  1  0.403  0.997  0.108  1.0
  O  O13  1  0.063  0.892  0.865  1.0
  O  O14  1  0.563  0.973  0.865  1.0
  O  O15  1  0.903  0.111  0.108  1.0
  O  O16  1  0.251  0.907  0.487  1.0
  O  O17  1  0.250  0.447  0.530  1.0
  O  O18  1  0.750  0.083  0.530  1.0
  O  O19  1  0.751  0.580  0.487  1.0
  O  O20  1  0.411  0.794  0.301  1.0
  O  O21  1  0.099  0.517  0.720  1.0
  O  O22  1  0.599  0.202  0.720  1.0
  O  O23  1  0.911  0.507  0.301  1.0
  O  O24  1  0.068  0.701  0.093  1.0
  O  O25  1  0.436  0.622  0.917  1.0
  O  O26  1  0.936  0.295  0.917  1.0
  O  O27  1  0.568  0.391  0.093  1.0
  O  O28  1  0.252  0.074  0.844  1.0
  O  O29  1  0.248  0.229  0.162  1.0
  O  O30  1  0.748  0.933  0.162  1.0
  O  O31  1  0.752  0.770  0.844  1.0
  P  P32  1  0.235  0.044  0.989  1.0
  P  P33  1  0.735  0.945  0.989  1.0
  P  P34  1  0.237  0.752  0.296  1.0
  P  P35  1  0.256  0.463  0.714  1.0
  P  P36  1  0.756  0.251  0.714  1.0
  P  P37  1  0.737  0.544  0.296  1.0
  Zr  Zr38  1  0.058  0.347  0.212  1.0
  Zr  Zr39  1  0.558  0.864  0.212  1.0
[/CIF]
.
The compound described by Na3MgZr(PO4)3 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Mg(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Zr(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. In the third P site, P(3) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(2), one Mg(1), and one P(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Zr(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Na(3), one Mg(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Na(3), one Mg(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(3), one Zr(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(3), one Zr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Mg(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Mg(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Zr(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Na3MgZr(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.003
_cell_length_b   9.039
_cell_length_c   9.049
_cell_angle_alpha   119.963
_cell_angle_beta   119.573
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   524.326
_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
  Mg  Mg0  1  0.443  0.148  0.797  1.0
  Mg  Mg1  1  0.943  0.649  0.797  1.0
  Na  Na2  1  0.014  0.028  0.493  1.0
  Na  Na3  1  0.514  0.465  0.493  1.0
  Na  Na4  1  0.256  0.383  0.997  1.0
  Na  Na5  1  0.756  0.614  0.997  1.0
  Na  Na6  1  0.716  0.869  0.628  1.0
  Na  Na7  1  0.216  0.759  0.628  1.0
  O  O8  1  0.261  0.288  0.701  1.0
  O  O9  1  0.243  0.583  0.309  1.0
  O  O10  1  0.743  0.726  0.309  1.0
  O  O11  1  0.761  0.413  0.701  1.0
  O  O12  1  0.403  0.997  0.108  1.0
  O  O13  1  0.063  0.892  0.865  1.0
  O  O14  1  0.563  0.973  0.865  1.0
  O  O15  1  0.903  0.111  0.108  1.0
  O  O16  1  0.251  0.907  0.487  1.0
  O  O17  1  0.250  0.447  0.530  1.0
  O  O18  1  0.750  0.083  0.530  1.0
  O  O19  1  0.751  0.580  0.487  1.0
  O  O20  1  0.411  0.794  0.301  1.0
  O  O21  1  0.099  0.517  0.720  1.0
  O  O22  1  0.599  0.202  0.720  1.0
  O  O23  1  0.911  0.507  0.301  1.0
  O  O24  1  0.068  0.701  0.093  1.0
  O  O25  1  0.436  0.622  0.917  1.0
  O  O26  1  0.936  0.295  0.917  1.0
  O  O27  1  0.568  0.391  0.093  1.0
  O  O28  1  0.252  0.074  0.844  1.0
  O  O29  1  0.248  0.229  0.162  1.0
  O  O30  1  0.748  0.933  0.162  1.0
  O  O31  1  0.752  0.770  0.844  1.0
  P  P32  1  0.235  0.044  0.989  1.0
  P  P33  1  0.735  0.945  0.989  1.0
  P  P34  1  0.237  0.752  0.296  1.0
  P  P35  1  0.256  0.463  0.714  1.0
  P  P36  1  0.756  0.251  0.714  1.0
  P  P37  1  0.737  0.544  0.296  1.0
  Zr  Zr38  1  0.058  0.347  0.212  1.0
  Zr  Zr39  1  0.558  0.864  0.212  1.0
[/CIF]
.