The material described by NaFe2(MoO4)3 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(12), one O(4), one O(5), one O(7), and two equivalent O(9) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-52°. In the second Mo site, Mo(2) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. In the third Mo site, Mo(3) is bonded to one O(10), one O(12), one O(4), and one O(8) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(7), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(2)O4 tetrahedra,  a cornercorner with one Mo(3)O4 tetrahedra, corners with four equivalent Mo(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(4), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with three equivalent Mo(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Mo(3), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Na(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(1) and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Mo(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Mo(2), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Na(1), one Mo(3), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe2(MoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   7.067
_cell_length_c   11.355
_cell_angle_alpha   80.047
_cell_angle_beta   84.032
_cell_angle_gamma   80.887
_symmetry_Int_Tables_number   1
_cell_volume   549.685
_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  0.145  0.408  0.174  1.0
  Na  Na1  1  0.855  0.592  0.826  1.0
  Fe  Fe2  1  0.814  0.169  0.510  1.0
  Fe  Fe3  1  0.772  0.778  0.116  1.0
  Fe  Fe4  1  0.228  0.222  0.884  1.0
  Fe  Fe5  1  0.186  0.831  0.490  1.0
  Mo  Mo6  1  0.274  0.295  0.547  1.0
  Mo  Mo7  1  0.726  0.705  0.453  1.0
  Mo  Mo8  1  0.296  0.714  0.811  1.0
  Mo  Mo9  1  0.704  0.286  0.189  1.0
  Mo  Mo10  1  0.241  0.900  0.147  1.0
  Mo  Mo11  1  0.759  0.100  0.853  1.0
  O  O12  1  0.208  0.537  0.472  1.0
  O  O13  1  0.875  0.867  0.495  1.0
  O  O14  1  0.484  0.789  0.495  1.0
  O  O15  1  0.811  0.852  0.933  1.0
  O  O16  1  0.541  0.655  0.772  1.0
  O  O17  1  0.249  0.292  0.708  1.0
  O  O18  1  0.163  0.763  0.682  1.0
  O  O19  1  0.837  0.237  0.318  1.0
  O  O20  1  0.459  0.345  0.228  1.0
  O  O21  1  0.125  0.133  0.505  1.0
  O  O22  1  0.517  0.205  0.892  1.0
  O  O23  1  0.799  0.495  0.094  1.0
  O  O24  1  0.792  0.463  0.528  1.0
  O  O25  1  0.201  0.505  0.906  1.0
  O  O26  1  0.751  0.708  0.292  1.0
  O  O27  1  0.779  0.081  0.700  1.0
  O  O28  1  0.256  0.932  0.883  1.0
  O  O29  1  0.068  0.747  0.126  1.0
  O  O30  1  0.932  0.253  0.874  1.0
  O  O31  1  0.189  0.148  0.067  1.0
  O  O32  1  0.744  0.068  0.117  1.0
  O  O33  1  0.483  0.795  0.108  1.0
  O  O34  1  0.516  0.211  0.505  1.0
  O  O35  1  0.221  0.919  0.300  1.0
[/CIF]
.
The material described by NaFe2(MoO4)3 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(12), one O(4), one O(5), one O(7), and two equivalent O(9) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-52°. In the second Mo site, Mo(2) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. In the third Mo site, Mo(3) is bonded to one O(10), one O(12), one O(4), and one O(8) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(3), one O(7), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(2)O4 tetrahedra,  a cornercorner with one Mo(3)O4 tetrahedra, corners with four equivalent Mo(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(4), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with three equivalent Mo(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Na(1), one Mo(3), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Na(1) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(1) and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Mo(2), and one Fe(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Na(1), one Mo(2), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Fe(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Na(1), one Mo(3), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaFe2(MoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.065
_cell_length_b   7.067
_cell_length_c   11.355
_cell_angle_alpha   80.047
_cell_angle_beta   84.032
_cell_angle_gamma   80.887
_symmetry_Int_Tables_number   1
_cell_volume   549.685
_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  0.145  0.408  0.174  1.0
  Na  Na1  1  0.855  0.592  0.826  1.0
  Fe  Fe2  1  0.814  0.169  0.510  1.0
  Fe  Fe3  1  0.772  0.778  0.116  1.0
  Fe  Fe4  1  0.228  0.222  0.884  1.0
  Fe  Fe5  1  0.186  0.831  0.490  1.0
  Mo  Mo6  1  0.274  0.295  0.547  1.0
  Mo  Mo7  1  0.726  0.705  0.453  1.0
  Mo  Mo8  1  0.296  0.714  0.811  1.0
  Mo  Mo9  1  0.704  0.286  0.189  1.0
  Mo  Mo10  1  0.241  0.900  0.147  1.0
  Mo  Mo11  1  0.759  0.100  0.853  1.0
  O  O12  1  0.208  0.537  0.472  1.0
  O  O13  1  0.875  0.867  0.495  1.0
  O  O14  1  0.484  0.789  0.495  1.0
  O  O15  1  0.811  0.852  0.933  1.0
  O  O16  1  0.541  0.655  0.772  1.0
  O  O17  1  0.249  0.292  0.708  1.0
  O  O18  1  0.163  0.763  0.682  1.0
  O  O19  1  0.837  0.237  0.318  1.0
  O  O20  1  0.459  0.345  0.228  1.0
  O  O21  1  0.125  0.133  0.505  1.0
  O  O22  1  0.517  0.205  0.892  1.0
  O  O23  1  0.799  0.495  0.094  1.0
  O  O24  1  0.792  0.463  0.528  1.0
  O  O25  1  0.201  0.505  0.906  1.0
  O  O26  1  0.751  0.708  0.292  1.0
  O  O27  1  0.779  0.081  0.700  1.0
  O  O28  1  0.256  0.932  0.883  1.0
  O  O29  1  0.068  0.747  0.126  1.0
  O  O30  1  0.932  0.253  0.874  1.0
  O  O31  1  0.189  0.148  0.067  1.0
  O  O32  1  0.744  0.068  0.117  1.0
  O  O33  1  0.483  0.795  0.108  1.0
  O  O34  1  0.516  0.211  0.505  1.0
  O  O35  1  0.221  0.919  0.300  1.0
[/CIF]
.