The material described by BaTiMn2(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(6), and two equivalent O(7) atoms. Ti(1) is bonded to one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO5 square pyramids that share corners with four equivalent Si(1)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Si(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(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 range from 50-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. 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 bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTiMn2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.407
_cell_length_b   6.910
_cell_length_c   11.498
_cell_angle_alpha   90.000
_cell_angle_beta   96.461
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.831
_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  0.767  0.250  0.569  1.0
  Ba  Ba1  1  0.233  0.750  0.431  1.0
  Ti  Ti2  1  0.229  0.250  0.336  1.0
  Ti  Ti3  1  0.771  0.750  0.664  1.0
  Mn  Mn4  1  0.504  0.250  0.003  1.0
  Mn  Mn5  1  0.496  0.750  0.997  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  Si  Si8  1  0.296  0.481  0.755  1.0
  Si  Si9  1  0.704  0.981  0.245  1.0
  Si  Si10  1  0.704  0.519  0.245  1.0
  Si  Si11  1  0.296  0.019  0.755  1.0
  O  O12  1  0.659  0.488  0.101  1.0
  O  O13  1  0.341  0.988  0.899  1.0
  O  O14  1  0.341  0.512  0.899  1.0
  O  O15  1  0.659  0.012  0.101  1.0
  O  O16  1  0.807  0.250  0.933  1.0
  O  O17  1  0.193  0.750  0.067  1.0
  O  O18  1  0.251  0.250  0.487  1.0
  O  O19  1  0.749  0.750  0.513  1.0
  O  O20  1  0.195  0.250  0.068  1.0
  O  O21  1  0.805  0.750  0.932  1.0
  O  O22  1  0.281  0.250  0.735  1.0
  O  O23  1  0.719  0.750  0.265  1.0
  O  O24  1  0.478  0.447  0.315  1.0
  O  O25  1  0.522  0.947  0.685  1.0
  O  O26  1  0.522  0.553  0.685  1.0
  O  O27  1  0.478  0.053  0.315  1.0
  O  O28  1  0.974  0.446  0.303  1.0
  O  O29  1  0.026  0.946  0.697  1.0
  O  O30  1  0.026  0.554  0.697  1.0
  O  O31  1  0.974  0.054  0.303  1.0
[/CIF]
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The material described by BaTiMn2(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(6), and two equivalent O(7) atoms. Ti(1) is bonded to one O(3), two equivalent O(6), and two equivalent O(7) atoms to form TiO5 square pyramids that share corners with four equivalent Si(1)O4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Si(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(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 range from 50-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(2), two equivalent Mn(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. 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 bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ti(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTiMn2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.407
_cell_length_b   6.910
_cell_length_c   11.498
_cell_angle_alpha   90.000
_cell_angle_beta   96.461
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   426.831
_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  0.767  0.250  0.569  1.0
  Ba  Ba1  1  0.233  0.750  0.431  1.0
  Ti  Ti2  1  0.229  0.250  0.336  1.0
  Ti  Ti3  1  0.771  0.750  0.664  1.0
  Mn  Mn4  1  0.504  0.250  0.003  1.0
  Mn  Mn5  1  0.496  0.750  0.997  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  Si  Si8  1  0.296  0.481  0.755  1.0
  Si  Si9  1  0.704  0.981  0.245  1.0
  Si  Si10  1  0.704  0.519  0.245  1.0
  Si  Si11  1  0.296  0.019  0.755  1.0
  O  O12  1  0.659  0.488  0.101  1.0
  O  O13  1  0.341  0.988  0.899  1.0
  O  O14  1  0.341  0.512  0.899  1.0
  O  O15  1  0.659  0.012  0.101  1.0
  O  O16  1  0.807  0.250  0.933  1.0
  O  O17  1  0.193  0.750  0.067  1.0
  O  O18  1  0.251  0.250  0.487  1.0
  O  O19  1  0.749  0.750  0.513  1.0
  O  O20  1  0.195  0.250  0.068  1.0
  O  O21  1  0.805  0.750  0.932  1.0
  O  O22  1  0.281  0.250  0.735  1.0
  O  O23  1  0.719  0.750  0.265  1.0
  O  O24  1  0.478  0.447  0.315  1.0
  O  O25  1  0.522  0.947  0.685  1.0
  O  O26  1  0.522  0.553  0.685  1.0
  O  O27  1  0.478  0.053  0.315  1.0
  O  O28  1  0.974  0.446  0.303  1.0
  O  O29  1  0.026  0.946  0.697  1.0
  O  O30  1  0.026  0.554  0.697  1.0
  O  O31  1  0.974  0.054  0.303  1.0
[/CIF]
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