The material described by Na2Zr(MoO4)3 crystallizes in the monoclinic C2/c space group. Na(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent Na(1)O7 pentagonal bipyramids, corners with three equivalent Mo(2)O4 tetrahedra, corners with three equivalent Mo(1)O5 tetrahedra,  an edgeedge with one Na(1)O7 pentagonal bipyramid, and  an edgeedge with one Mo(1)O5 tetrahedra. Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(6) atoms to form distorted MoO5 tetrahedra that share corners with three equivalent Na(1)O7 pentagonal bipyramids, corners with two equivalent Mo(1)O5 tetrahedra, and  an edgeedge with one Na(1)O7 pentagonal bipyramid. In the second Mo site, Mo(2) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form MoO4 tetrahedra that share corners with six equivalent Na(1)O7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Zr(1) and one Mo(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Mo(2) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Zr(1), and one Mo(2) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Mo(1) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Zr(1), and one Mo(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_Na2Zr(MoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.153
_cell_length_b   10.153
_cell_length_c   5.169
_cell_angle_alpha   80.671
_cell_angle_beta   80.671
_cell_angle_gamma   68.407
_symmetry_Int_Tables_number   1
_cell_volume   485.792
_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
  Na  Na0  1  0.031  0.286  0.126  1.0
  Na  Na1  1  0.714  0.969  0.374  1.0
  Na  Na2  1  0.969  0.714  0.874  1.0
  Na  Na3  1  0.286  0.031  0.626  1.0
  Zr  Zr4  1  0.624  0.376  0.250  1.0
  Zr  Zr5  1  0.376  0.624  0.750  1.0
  Mo  Mo6  1  0.550  0.766  0.135  1.0
  Mo  Mo7  1  0.234  0.450  0.365  1.0
  Mo  Mo8  1  0.450  0.234  0.865  1.0
  Mo  Mo9  1  0.766  0.550  0.635  1.0
  Mo  Mo10  1  0.140  0.860  0.250  1.0
  Mo  Mo11  1  0.860  0.140  0.750  1.0
  O  O12  1  0.419  0.791  0.906  1.0
  O  O13  1  0.209  0.581  0.594  1.0
  O  O14  1  0.581  0.209  0.094  1.0
  O  O15  1  0.791  0.419  0.406  1.0
  O  O16  1  0.500  0.928  0.264  1.0
  O  O17  1  0.072  0.500  0.236  1.0
  O  O18  1  0.500  0.072  0.736  1.0
  O  O19  1  0.928  0.500  0.764  1.0
  O  O20  1  0.527  0.610  0.384  1.0
  O  O21  1  0.390  0.473  0.116  1.0
  O  O22  1  0.473  0.390  0.616  1.0
  O  O23  1  0.610  0.527  0.884  1.0
  O  O24  1  0.025  0.132  0.570  1.0
  O  O25  1  0.868  0.975  0.930  1.0
  O  O26  1  0.975  0.868  0.430  1.0
  O  O27  1  0.132  0.025  0.070  1.0
  O  O28  1  0.815  0.275  0.983  1.0
  O  O29  1  0.725  0.185  0.517  1.0
  O  O30  1  0.712  0.737  0.921  1.0
  O  O31  1  0.275  0.815  0.483  1.0
  O  O32  1  0.737  0.712  0.421  1.0
  O  O33  1  0.288  0.263  0.079  1.0
  O  O34  1  0.263  0.288  0.579  1.0
  O  O35  1  0.185  0.725  0.017  1.0
[/CIF]
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The material described by Na2Zr(MoO4)3 crystallizes in the monoclinic C2/c space group. Na(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent Na(1)O7 pentagonal bipyramids, corners with three equivalent Mo(2)O4 tetrahedra, corners with three equivalent Mo(1)O5 tetrahedra,  an edgeedge with one Na(1)O7 pentagonal bipyramid, and  an edgeedge with one Mo(1)O5 tetrahedra. Zr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(6) atoms to form distorted MoO5 tetrahedra that share corners with three equivalent Na(1)O7 pentagonal bipyramids, corners with two equivalent Mo(1)O5 tetrahedra, and  an edgeedge with one Na(1)O7 pentagonal bipyramid. In the second Mo site, Mo(2) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form MoO4 tetrahedra that share corners with six equivalent Na(1)O7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Zr(1) and one Mo(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Mo(2) atom. In the third O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Zr(1), and one Mo(2) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1) and two equivalent Mo(1) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Zr(1), and one Mo(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one Mo(1) atom. is represented by the CIF file [CIF]
data_Na2Zr(MoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.153
_cell_length_b   10.153
_cell_length_c   5.169
_cell_angle_alpha   80.671
_cell_angle_beta   80.671
_cell_angle_gamma   68.407
_symmetry_Int_Tables_number   1
_cell_volume   485.792
_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
  Na  Na0  1  0.031  0.286  0.126  1.0
  Na  Na1  1  0.714  0.969  0.374  1.0
  Na  Na2  1  0.969  0.714  0.874  1.0
  Na  Na3  1  0.286  0.031  0.626  1.0
  Zr  Zr4  1  0.624  0.376  0.250  1.0
  Zr  Zr5  1  0.376  0.624  0.750  1.0
  Mo  Mo6  1  0.550  0.766  0.135  1.0
  Mo  Mo7  1  0.234  0.450  0.365  1.0
  Mo  Mo8  1  0.450  0.234  0.865  1.0
  Mo  Mo9  1  0.766  0.550  0.635  1.0
  Mo  Mo10  1  0.140  0.860  0.250  1.0
  Mo  Mo11  1  0.860  0.140  0.750  1.0
  O  O12  1  0.419  0.791  0.906  1.0
  O  O13  1  0.209  0.581  0.594  1.0
  O  O14  1  0.581  0.209  0.094  1.0
  O  O15  1  0.791  0.419  0.406  1.0
  O  O16  1  0.500  0.928  0.264  1.0
  O  O17  1  0.072  0.500  0.236  1.0
  O  O18  1  0.500  0.072  0.736  1.0
  O  O19  1  0.928  0.500  0.764  1.0
  O  O20  1  0.527  0.610  0.384  1.0
  O  O21  1  0.390  0.473  0.116  1.0
  O  O22  1  0.473  0.390  0.616  1.0
  O  O23  1  0.610  0.527  0.884  1.0
  O  O24  1  0.025  0.132  0.570  1.0
  O  O25  1  0.868  0.975  0.930  1.0
  O  O26  1  0.975  0.868  0.430  1.0
  O  O27  1  0.132  0.025  0.070  1.0
  O  O28  1  0.815  0.275  0.983  1.0
  O  O29  1  0.725  0.185  0.517  1.0
  O  O30  1  0.712  0.737  0.921  1.0
  O  O31  1  0.275  0.815  0.483  1.0
  O  O32  1  0.737  0.712  0.421  1.0
  O  O33  1  0.288  0.263  0.079  1.0
  O  O34  1  0.263  0.288  0.579  1.0
  O  O35  1  0.185  0.725  0.017  1.0
[/CIF]
.