The material structure described by CaFe3(SiO3)4 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(7), and two equivalent O(9) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(12), one O(5), and one O(6) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the third Si site, Si(3) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the fourth Si site, Si(4) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Si(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(2), one Si(2), and one Si(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Si(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(2), one Si(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Si(2) atom to form distorted OFe3Si trigonal pyramids that share  a cornercorner with one O(7)CaFe2Si trigonal pyramid,  a cornercorner with one O(8)CaFe2Si trigonal pyramid,  a cornercorner with one O(6)Fe3Si trigonal pyramid, and  an edgeedge with one O(8)CaFe2Si trigonal pyramid. In the seventh O site, O(7) is bonded to one Ca(2), one Fe(1), one Fe(3), and one Si(3) atom to form distorted OCaFe2Si trigonal pyramids that share  a cornercorner with one O(8)CaFe2Si trigonal pyramid,  a cornercorner with one O(6)Fe3Si trigonal pyramid, and  an edgeedge with one O(7)CaFe2Si trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Fe(3), one Fe(4), and one Si(4) atom to form distorted OCaFe2Si trigonal pyramids that share  a cornercorner with one O(7)CaFe2Si trigonal pyramid,  a cornercorner with one O(6)Fe3Si trigonal pyramid,  an edgeedge with one O(8)CaFe2Si trigonal pyramid, and  an edgeedge with one O(6)Fe3Si trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ca(2), one Fe(3), and one Si(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(3), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFe3(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.324
_cell_length_b   6.765
_cell_length_c   6.768
_cell_angle_alpha   85.471
_cell_angle_beta   77.816
_cell_angle_gamma   77.825
_symmetry_Int_Tables_number   1
_cell_volume   232.766
_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
  Ca  Ca0  1  0.750  0.299  0.702  1.0
  Fe  Fe1  1  0.750  0.909  0.091  1.0
  Fe  Fe2  1  0.250  0.743  0.257  1.0
  Fe  Fe3  1  0.250  0.100  0.900  1.0
  O  O4  1  0.504  0.316  0.382  1.0
  O  O5  1  0.996  0.618  0.684  1.0
  O  O6  1  0.508  0.665  0.632  1.0
  O  O7  1  0.992  0.368  0.335  1.0
  O  O8  1  0.348  0.033  0.205  1.0
  O  O9  1  0.152  0.795  0.967  1.0
  O  O10  1  0.658  0.970  0.782  1.0
  O  O11  1  0.842  0.218  0.030  1.0
  O  O12  1  0.169  0.114  0.609  1.0
  O  O13  1  0.331  0.391  0.886  1.0
  O  O14  1  0.866  0.854  0.384  1.0
  O  O15  1  0.634  0.617  0.146  1.0
  Si  Si16  1  0.258  0.199  0.382  1.0
  Si  Si17  1  0.242  0.618  0.801  1.0
  Si  Si18  1  0.751  0.792  0.618  1.0
  Si  Si19  1  0.749  0.382  0.208  1.0
[/CIF]
.
The material structure described by CaFe3(SiO3)4 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(10), two equivalent O(3), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(7), and two equivalent O(9) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(12), one O(5), and one O(6) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(5), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  a cornercorner with one Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the third Si site, Si(3) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-60°. In the fourth Si site, Si(4) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Si(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(2), one Si(2), and one Si(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Si(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(2), one Si(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Si(1) atom. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Si(2) atom to form distorted OFe3Si trigonal pyramids that share  a cornercorner with one O(7)CaFe2Si trigonal pyramid,  a cornercorner with one O(8)CaFe2Si trigonal pyramid,  a cornercorner with one O(6)Fe3Si trigonal pyramid, and  an edgeedge with one O(8)CaFe2Si trigonal pyramid. In the seventh O site, O(7) is bonded to one Ca(2), one Fe(1), one Fe(3), and one Si(3) atom to form distorted OCaFe2Si trigonal pyramids that share  a cornercorner with one O(8)CaFe2Si trigonal pyramid,  a cornercorner with one O(6)Fe3Si trigonal pyramid, and  an edgeedge with one O(7)CaFe2Si trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Fe(3), one Fe(4), and one Si(4) atom to form distorted OCaFe2Si trigonal pyramids that share  a cornercorner with one O(7)CaFe2Si trigonal pyramid,  a cornercorner with one O(6)Fe3Si trigonal pyramid,  an edgeedge with one O(8)CaFe2Si trigonal pyramid, and  an edgeedge with one O(6)Fe3Si trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ca(2), one Fe(3), and one Si(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ca(1), one Fe(3), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaFe3(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.324
_cell_length_b   6.765
_cell_length_c   6.768
_cell_angle_alpha   85.471
_cell_angle_beta   77.816
_cell_angle_gamma   77.825
_symmetry_Int_Tables_number   1
_cell_volume   232.766
_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
  Ca  Ca0  1  0.750  0.299  0.702  1.0
  Fe  Fe1  1  0.750  0.909  0.091  1.0
  Fe  Fe2  1  0.250  0.743  0.257  1.0
  Fe  Fe3  1  0.250  0.100  0.900  1.0
  O  O4  1  0.504  0.316  0.382  1.0
  O  O5  1  0.996  0.618  0.684  1.0
  O  O6  1  0.508  0.665  0.632  1.0
  O  O7  1  0.992  0.368  0.335  1.0
  O  O8  1  0.348  0.033  0.205  1.0
  O  O9  1  0.152  0.795  0.967  1.0
  O  O10  1  0.658  0.970  0.782  1.0
  O  O11  1  0.842  0.218  0.030  1.0
  O  O12  1  0.169  0.114  0.609  1.0
  O  O13  1  0.331  0.391  0.886  1.0
  O  O14  1  0.866  0.854  0.384  1.0
  O  O15  1  0.634  0.617  0.146  1.0
  Si  Si16  1  0.258  0.199  0.382  1.0
  Si  Si17  1  0.242  0.618  0.801  1.0
  Si  Si18  1  0.751  0.792  0.618  1.0
  Si  Si19  1  0.749  0.382  0.208  1.0
[/CIF]
.