data_Ti3Mn5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   8.87
_cell_angle_alpha   90.59
_cell_angle_beta   90.59
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mn5O16
_chemical_formula_sum   'Ti3 Mn5 O16'
_cell_volume   264.55
_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
  Ti  Ti0  1  0.79  0.47  0.05  1.0
  Ti  Ti1  1  0.79  0.53  0.05  1.0
  Ti  Ti2  1  0.6  0.0  0.62  1.0
  Mn  Mn3  1  0.73  0.0  0.57  1.0
  Mn  Mn4  1  0.33  0.0  0.0  1.0
  Mn  Mn5  1  0.38  0.0  0.15  1.0
  Mn  Mn6  1  0.17  0.46  0.57  1.0
  Mn  Mn7  1  0.17  0.54  0.57  1.0
  O  O8  1  0.91  0.44  0.52  1.0
  O  O9  1  0.26  0.0  0.81  1.0
  O  O10  1  0.71  0.0  0.01  1.0
  O  O11  1  0.04  0.0  0.07  1.0
  O  O12  1  0.08  0.0  0.62  1.0
  O  O13  1  0.91  0.56  0.52  1.0
  O  O14  1  0.46  0.25  0.83  1.0
  O  O15  1  0.46  0.75  0.83  1.0
  O  O16  1  0.66  0.0  0.95  1.0
  O  O17  1  0.44  0.0  0.54  1.0
  O  O18  1  0.66  0.28  0.39  1.0
  O  O19  1  0.66  0.72  0.39  1.0
  O  O20  1  0.38  0.0  0.55  1.0
  O  O21  1  0.13  0.43  0.97  1.0
  O  O22  1  0.83  0.0  0.43  1.0
  O  O23  1  0.13  0.57  0.97  1.0

data_Ti3Mn5O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   8.87
_cell_angle_alpha   89.41
_cell_angle_beta   89.41
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mn5O16
_chemical_formula_sum   'Ti3 Mn5 O16'
_cell_volume   264.55
_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
  Ti  Ti0  1  0.21  0.47  0.05  1.0
  Ti  Ti1  1  0.21  0.53  0.05  1.0
  Ti  Ti2  1  0.4  0.0  0.62  1.0
  Mn  Mn3  1  0.27  0.0  0.57  1.0
  Mn  Mn4  1  0.62  0.0  0.15  1.0
  Mn  Mn5  1  0.67  0.0  0.0  1.0
  Mn  Mn6  1  0.83  0.46  0.57  1.0
  Mn  Mn7  1  0.83  0.54  0.57  1.0
  O  O8  1  0.09  0.44  0.52  1.0
  O  O9  1  0.09  0.56  0.52  1.0
  O  O10  1  0.17  0.0  0.43  1.0
  O  O11  1  0.29  0.0  0.01  1.0
  O  O12  1  0.34  0.0  0.95  1.0
  O  O13  1  0.34  0.28  0.39  1.0
  O  O14  1  0.34  0.72  0.39  1.0
  O  O15  1  0.54  0.25  0.83  1.0
  O  O16  1  0.54  0.75  0.83  1.0
  O  O17  1  0.56  0.0  0.54  1.0
  O  O18  1  0.62  0.0  0.55  1.0
  O  O19  1  0.74  0.0  0.81  1.0
  O  O20  1  0.87  0.43  0.97  1.0
  O  O21  1  0.87  0.57  0.97  1.0
  O  O22  1  0.92  0.0  0.62  1.0
  O  O23  1  0.96  0.0  0.07  1.0

Ti Ti Ti Mn Mn Mn Mn Mn O O O O O O O O O O O O O O O O
Ti3Mn5O16 crystallizes in the triclinic P1 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one Ti(2), one O(4), and one O(8) atom. The Ti(1)-Ti(2) bond length is 0.31 Å. The Ti(1)-O(4) bond length is 2.42 Å. The Ti(1)-O(8) bond length is 2.61 Å. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to one Ti(1), one O(14), and one O(8) atom. The Ti(2)-O(14) bond length is 1.89 Å. The Ti(2)-O(8) bond length is 2.54 Å. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one O(10), one O(6), one O(7), and one O(8) atom. The Ti(3)-O(10) bond length is 1.19 Å. The Ti(3)-O(6) bond length is 2.47 Å. The Ti(3)-O(7) bond length is 2.28 Å. The Ti(3)-O(8) bond length is 2.78 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one O(11), one O(15), one O(5), and one O(6) atom. The Mn(1)-O(11) bond length is 2.15 Å. The Mn(1)-O(15) bond length is 1.35 Å. The Mn(1)-O(5) bond length is 2.13 Å. The Mn(1)-O(6) bond length is 2.30 Å. In the second Mn site, Mn(2) is bonded in a distorted octahedral geometry to one Mn(3), one O(14), one O(2), one O(4), one O(8), and one O(9) atom. The Mn(2)-Mn(3) bond length is 1.32 Å. The Mn(2)-O(14) bond length is 2.19 Å. The Mn(2)-O(2) bond length is 1.79 Å. The Mn(2)-O(4) bond length is 1.80 Å. The Mn(2)-O(8) bond length is 1.96 Å. The Mn(2)-O(9) bond length is 2.02 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to one Mn(2), one O(12), one O(3), and one O(4) atom. The Mn(3)-O(12) bond length is 2.69 Å. The Mn(3)-O(3) bond length is 2.31 Å. The Mn(3)-O(4) bond length is 2.07 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one Mn(5), one O(1), and one O(6) atom. The Mn(4)-Mn(5) bond length is 0.51 Å. The Mn(4)-O(1) bond length is 1.59 Å. The Mn(4)-O(6) bond length is 1.37 Å. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one Mn(4), one O(5), and one O(6) atom. The Mn(5)-O(5) bond length is 2.50 Å. The Mn(5)-O(6) bond length is 1.51 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(4) and one O(6) atom. The O(1)-O(6) bond length is 0.66 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mn(2), one O(5), and one O(8) atom. The O(2)-O(5) bond length is 1.96 Å. The O(2)-O(8) bond length is 1.35 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mn(3) and one O(9) atom. The O(3)-O(9) bond length is 0.60 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(5), one O(13), and one O(2) atom. The O(5)-O(13) bond length is 1.87 Å. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ti(3), one Mn(1), one Mn(4), one Mn(5), one O(1), and one O(12) atom. The O(6)-O(12) bond length is 1.75 Å. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(3), one Mn(2), and one O(2) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Mn(2) and one O(3) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ti(3) and one O(13) atom. The O(10)-O(13) bond length is 0.36 Å. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Mn(1) and one O(15) atom. The O(11)-O(15) bond length is 1.47 Å. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Mn(3) and one O(6) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one O(10) and one O(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ti(2), one Mn(2), and one O(16) atom. The O(14)-O(16) bond length is 0.88 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Mn(1) and one O(11) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one O(14) atom.