The structure described by NaLiFe2(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Fe(1), one Fe(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(2) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. is represented by the CIF card [CIF]
data_NaLiFe2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.607
_cell_length_b   6.607
_cell_length_c   5.363
_cell_angle_alpha   76.127
_cell_angle_beta   76.127
_cell_angle_gamma   84.377
_symmetry_Int_Tables_number   1
_cell_volume   220.421
_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
  Na  Na0  1  0.294  0.706  0.500  1.0
  Li  Li1  1  0.746  0.254  0.000  1.0
  Fe  Fe2  1  0.897  0.103  0.500  1.0
  Fe  Fe3  1  0.101  0.899  0.000  1.0
  Si  Si4  1  0.794  0.618  0.501  1.0
  Si  Si5  1  0.617  0.798  0.998  1.0
  Si  Si6  1  0.382  0.206  0.499  1.0
  Si  Si7  1  0.202  0.383  0.002  1.0
  O  O8  1  0.963  0.805  0.393  1.0
  O  O9  1  0.800  0.972  0.894  1.0
  O  O10  1  0.887  0.381  0.573  1.0
  O  O11  1  0.650  0.646  0.281  1.0
  O  O12  1  0.382  0.898  0.055  1.0
  O  O13  1  0.641  0.654  0.781  1.0
  O  O14  1  0.354  0.350  0.719  1.0
  O  O15  1  0.619  0.113  0.427  1.0
  O  O16  1  0.346  0.359  0.219  1.0
  O  O17  1  0.102  0.618  0.945  1.0
  O  O18  1  0.195  0.037  0.607  1.0
  O  O19  1  0.028  0.200  0.106  1.0
[/CIF]
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The structure described by NaLiFe2(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four equivalent Si(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Fe(1), one Fe(2), and one Si(1) atom. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(2) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. is represented by the CIF card [CIF]
data_NaLiFe2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.607
_cell_length_b   6.607
_cell_length_c   5.363
_cell_angle_alpha   76.127
_cell_angle_beta   76.127
_cell_angle_gamma   84.377
_symmetry_Int_Tables_number   1
_cell_volume   220.421
_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
  Na  Na0  1  0.294  0.706  0.500  1.0
  Li  Li1  1  0.746  0.254  0.000  1.0
  Fe  Fe2  1  0.897  0.103  0.500  1.0
  Fe  Fe3  1  0.101  0.899  0.000  1.0
  Si  Si4  1  0.794  0.618  0.501  1.0
  Si  Si5  1  0.617  0.798  0.998  1.0
  Si  Si6  1  0.382  0.206  0.499  1.0
  Si  Si7  1  0.202  0.383  0.002  1.0
  O  O8  1  0.963  0.805  0.393  1.0
  O  O9  1  0.800  0.972  0.894  1.0
  O  O10  1  0.887  0.381  0.573  1.0
  O  O11  1  0.650  0.646  0.281  1.0
  O  O12  1  0.382  0.898  0.055  1.0
  O  O13  1  0.641  0.654  0.781  1.0
  O  O14  1  0.354  0.350  0.719  1.0
  O  O15  1  0.619  0.113  0.427  1.0
  O  O16  1  0.346  0.359  0.219  1.0
  O  O17  1  0.102  0.618  0.945  1.0
  O  O18  1  0.195  0.037  0.607  1.0
  O  O19  1  0.028  0.200  0.106  1.0
[/CIF]
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