The crystal structure described by BaTiFe2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. Ti(1) is bonded to one O(7), two equivalent O(3), and two equivalent O(4) atoms to form TiO5 square pyramids that share corners with four equivalent Si(1)O4 tetrahedra. 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(6) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(2), one O(6), and four equivalent O(1) atoms. Si(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Si(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_BaTiFe2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.954
_cell_length_b   5.364
_cell_length_c   11.394
_cell_angle_alpha   85.497
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.703
_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
  Ba  Ba0  1  0.750  0.225  0.565  1.0
  Ba  Ba1  1  0.250  0.775  0.435  1.0
  Ti  Ti2  1  0.250  0.220  0.660  1.0
  Ti  Ti3  1  0.750  0.780  0.340  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.250  0.530  0.982  1.0
  Fe  Fe7  1  0.750  0.470  0.018  1.0
  Si  Si8  1  0.980  0.706  0.750  1.0
  Si  Si9  1  0.480  0.294  0.250  1.0
  Si  Si10  1  0.020  0.294  0.250  1.0
  Si  Si11  1  0.520  0.706  0.750  1.0
  O  O12  1  0.029  0.700  0.894  1.0
  O  O13  1  0.529  0.300  0.106  1.0
  O  O14  1  0.971  0.300  0.106  1.0
  O  O15  1  0.471  0.700  0.894  1.0
  O  O16  1  0.250  0.197  0.934  1.0
  O  O17  1  0.750  0.803  0.066  1.0
  O  O18  1  0.058  0.954  0.675  1.0
  O  O19  1  0.558  0.046  0.325  1.0
  O  O20  1  0.942  0.046  0.325  1.0
  O  O21  1  0.442  0.954  0.675  1.0
  O  O22  1  0.048  0.455  0.693  1.0
  O  O23  1  0.548  0.545  0.307  1.0
  O  O24  1  0.952  0.545  0.307  1.0
  O  O25  1  0.452  0.455  0.693  1.0
  O  O26  1  0.750  0.726  0.741  1.0
  O  O27  1  0.250  0.274  0.259  1.0
  O  O28  1  0.750  0.195  0.922  1.0
  O  O29  1  0.250  0.805  0.078  1.0
  O  O30  1  0.250  0.266  0.509  1.0
  O  O31  1  0.750  0.734  0.491  1.0
[/CIF]
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The crystal structure described by BaTiFe2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. Ti(1) is bonded to one O(7), two equivalent O(3), and two equivalent O(4) atoms to form TiO5 square pyramids that share corners with four equivalent Si(1)O4 tetrahedra. 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(6) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(2), one O(6), and four equivalent O(1) atoms. Si(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O5 square pyramids, and  a cornercorner with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(2), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Si(1) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_BaTiFe2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.954
_cell_length_b   5.364
_cell_length_c   11.394
_cell_angle_alpha   85.497
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.703
_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
  Ba  Ba0  1  0.750  0.225  0.565  1.0
  Ba  Ba1  1  0.250  0.775  0.435  1.0
  Ti  Ti2  1  0.250  0.220  0.660  1.0
  Ti  Ti3  1  0.750  0.780  0.340  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.250  0.530  0.982  1.0
  Fe  Fe7  1  0.750  0.470  0.018  1.0
  Si  Si8  1  0.980  0.706  0.750  1.0
  Si  Si9  1  0.480  0.294  0.250  1.0
  Si  Si10  1  0.020  0.294  0.250  1.0
  Si  Si11  1  0.520  0.706  0.750  1.0
  O  O12  1  0.029  0.700  0.894  1.0
  O  O13  1  0.529  0.300  0.106  1.0
  O  O14  1  0.971  0.300  0.106  1.0
  O  O15  1  0.471  0.700  0.894  1.0
  O  O16  1  0.250  0.197  0.934  1.0
  O  O17  1  0.750  0.803  0.066  1.0
  O  O18  1  0.058  0.954  0.675  1.0
  O  O19  1  0.558  0.046  0.325  1.0
  O  O20  1  0.942  0.046  0.325  1.0
  O  O21  1  0.442  0.954  0.675  1.0
  O  O22  1  0.048  0.455  0.693  1.0
  O  O23  1  0.548  0.545  0.307  1.0
  O  O24  1  0.952  0.545  0.307  1.0
  O  O25  1  0.452  0.455  0.693  1.0
  O  O26  1  0.750  0.726  0.741  1.0
  O  O27  1  0.250  0.274  0.259  1.0
  O  O28  1  0.750  0.195  0.922  1.0
  O  O29  1  0.250  0.805  0.078  1.0
  O  O30  1  0.250  0.266  0.509  1.0
  O  O31  1  0.750  0.734  0.491  1.0
[/CIF]
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