The material described by Na3CaFe4(SiO3)8 crystallizes in the monoclinic C2 space group. There are two 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(5), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(4) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 pentagonal pyramid,  an edgeedge with one Fe(3)O6 pentagonal pyramid,  an edgeedge with one Si(2)O4 tetrahedra, and  an edgeedge with one Si(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Si(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 pentagonal pyramids, and edges with two equivalent Si(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 pentagonal pyramids, and edges with two equivalent Si(3)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 pentagonal pyramid. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 pentagonal pyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the third Si site, Si(3) is bonded to one O(10), one O(12), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 pentagonal pyramid. In the fourth Si site, Si(4) is bonded to one O(1), one O(11), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 pentagonal pyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. There are twelve 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(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(2), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing ONaFe2Si trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(1), and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Na(1), one Si(2), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Si(3), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one Si(1) atom. In the tenth O site, O(10) is bonded to one Na(2), one Fe(1), one Fe(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing ONaFe2Si trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Si(1), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Fe(3), and one Si(3) atom. is represented by the CIF card [CIF]
data_Na3CaFe4(SiO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.733
_cell_length_b   7.733
_cell_length_c   10.892
_cell_angle_alpha   63.332
_cell_angle_beta   63.332
_cell_angle_gamma   72.890
_symmetry_Int_Tables_number   1
_cell_volume   516.536
_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  0.922  0.605  0.244  1.0
  Na  Na1  1  0.395  0.078  0.756  1.0
  Na  Na2  1  0.579  0.421  0.000  1.0
  Ca  Ca3  1  0.107  0.893  0.500  1.0
  Fe  Fe4  1  0.530  0.977  0.243  1.0
  Fe  Fe5  1  0.488  0.512  0.500  1.0
  Fe  Fe6  1  0.023  0.470  0.757  1.0
  Fe  Fe7  1  0.960  0.040  0.000  1.0
  Si  Si8  1  0.394  0.575  0.747  1.0
  Si  Si9  1  0.088  0.385  0.999  1.0
  Si  Si10  1  0.872  0.097  0.246  1.0
  Si  Si11  1  0.903  0.128  0.754  1.0
  Si  Si12  1  0.581  0.878  0.498  1.0
  Si  Si13  1  0.615  0.912  0.001  1.0
  Si  Si14  1  0.425  0.606  0.253  1.0
  Si  Si15  1  0.122  0.419  0.502  1.0
  O  O16  1  0.660  0.721  0.417  1.0
  O  O17  1  0.239  0.651  0.662  1.0
  O  O18  1  0.286  0.500  0.931  1.0
  O  O19  1  0.465  0.079  0.062  1.0
  O  O20  1  0.151  0.230  0.916  1.0
  O  O21  1  0.402  0.012  0.442  1.0
  O  O22  1  0.006  0.277  0.184  1.0
  O  O23  1  0.987  0.235  0.568  1.0
  O  O24  1  0.596  0.465  0.315  1.0
  O  O25  1  0.718  0.173  0.161  1.0
  O  O26  1  0.535  0.404  0.685  1.0
  O  O27  1  0.765  0.013  0.432  1.0
  O  O28  1  0.723  0.994  0.816  1.0
  O  O29  1  0.988  0.598  0.558  1.0
  O  O30  1  0.770  0.849  0.084  1.0
  O  O31  1  0.921  0.535  0.938  1.0
  O  O32  1  0.512  0.769  0.682  1.0
  O  O33  1  0.500  0.714  0.069  1.0
  O  O34  1  0.076  0.989  0.814  1.0
  O  O35  1  0.349  0.761  0.338  1.0
  O  O36  1  0.011  0.924  0.186  1.0
  O  O37  1  0.231  0.488  0.318  1.0
  O  O38  1  0.279  0.340  0.583  1.0
  O  O39  1  0.827  0.282  0.839  1.0
[/CIF]
.
The material described by Na3CaFe4(SiO3)8 crystallizes in the monoclinic C2 space group. There are two 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(5), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(4) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form distorted FeO6 pentagonal pyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 pentagonal pyramid,  an edgeedge with one Fe(3)O6 pentagonal pyramid,  an edgeedge with one Si(2)O4 tetrahedra, and  an edgeedge with one Si(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(9) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Si(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 pentagonal pyramids, and edges with two equivalent Si(1)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent Si(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 pentagonal pyramids, and edges with two equivalent Si(3)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(11), one O(2), one O(3), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 pentagonal pyramid. In the second Si site, Si(2) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 pentagonal pyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. In the third Si site, Si(3) is bonded to one O(10), one O(12), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 pentagonal pyramid,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 pentagonal pyramid. In the fourth Si site, Si(4) is bonded to one O(1), one O(11), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 pentagonal pyramid,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 pentagonal pyramid. There are twelve 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(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(2), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Na(1), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing ONaFe2Si trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(1), and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Na(1), one Si(2), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Si(3), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Fe(2), and one Si(1) atom. In the tenth O site, O(10) is bonded to one Na(2), one Fe(1), one Fe(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing ONaFe2Si trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Si(1), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Fe(3), and one Si(3) atom. is represented by the CIF card [CIF]
data_Na3CaFe4(SiO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.733
_cell_length_b   7.733
_cell_length_c   10.892
_cell_angle_alpha   63.332
_cell_angle_beta   63.332
_cell_angle_gamma   72.890
_symmetry_Int_Tables_number   1
_cell_volume   516.536
_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  0.922  0.605  0.244  1.0
  Na  Na1  1  0.395  0.078  0.756  1.0
  Na  Na2  1  0.579  0.421  0.000  1.0
  Ca  Ca3  1  0.107  0.893  0.500  1.0
  Fe  Fe4  1  0.530  0.977  0.243  1.0
  Fe  Fe5  1  0.488  0.512  0.500  1.0
  Fe  Fe6  1  0.023  0.470  0.757  1.0
  Fe  Fe7  1  0.960  0.040  0.000  1.0
  Si  Si8  1  0.394  0.575  0.747  1.0
  Si  Si9  1  0.088  0.385  0.999  1.0
  Si  Si10  1  0.872  0.097  0.246  1.0
  Si  Si11  1  0.903  0.128  0.754  1.0
  Si  Si12  1  0.581  0.878  0.498  1.0
  Si  Si13  1  0.615  0.912  0.001  1.0
  Si  Si14  1  0.425  0.606  0.253  1.0
  Si  Si15  1  0.122  0.419  0.502  1.0
  O  O16  1  0.660  0.721  0.417  1.0
  O  O17  1  0.239  0.651  0.662  1.0
  O  O18  1  0.286  0.500  0.931  1.0
  O  O19  1  0.465  0.079  0.062  1.0
  O  O20  1  0.151  0.230  0.916  1.0
  O  O21  1  0.402  0.012  0.442  1.0
  O  O22  1  0.006  0.277  0.184  1.0
  O  O23  1  0.987  0.235  0.568  1.0
  O  O24  1  0.596  0.465  0.315  1.0
  O  O25  1  0.718  0.173  0.161  1.0
  O  O26  1  0.535  0.404  0.685  1.0
  O  O27  1  0.765  0.013  0.432  1.0
  O  O28  1  0.723  0.994  0.816  1.0
  O  O29  1  0.988  0.598  0.558  1.0
  O  O30  1  0.770  0.849  0.084  1.0
  O  O31  1  0.921  0.535  0.938  1.0
  O  O32  1  0.512  0.769  0.682  1.0
  O  O33  1  0.500  0.714  0.069  1.0
  O  O34  1  0.076  0.989  0.814  1.0
  O  O35  1  0.349  0.761  0.338  1.0
  O  O36  1  0.011  0.924  0.186  1.0
  O  O37  1  0.231  0.488  0.318  1.0
  O  O38  1  0.279  0.340  0.583  1.0
  O  O39  1  0.827  0.282  0.839  1.0
[/CIF]
.