The compound described by Ti4Mn(PO4)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4Mn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.550
_cell_length_b   8.550
_cell_length_c   8.550
_cell_angle_alpha   60.119
_cell_angle_beta   60.119
_cell_angle_gamma   60.119
_symmetry_Int_Tables_number   1
_cell_volume   443.190
_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  0.854  0.854  0.854  1.0
  Ti  Ti1  1  0.146  0.146  0.146  1.0
  Ti  Ti2  1  0.634  0.634  0.634  1.0
  Ti  Ti3  1  0.366  0.366  0.366  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.031  0.753  0.456  1.0
  P  P6  1  0.456  0.031  0.753  1.0
  P  P7  1  0.753  0.456  0.031  1.0
  P  P8  1  0.969  0.247  0.544  1.0
  P  P9  1  0.544  0.969  0.247  1.0
  P  P10  1  0.247  0.544  0.969  1.0
  O  O11  1  0.493  0.864  0.708  1.0
  O  O12  1  0.708  0.493  0.864  1.0
  O  O13  1  0.864  0.708  0.493  1.0
  O  O14  1  0.507  0.136  0.292  1.0
  O  O15  1  0.292  0.507  0.136  1.0
  O  O16  1  0.136  0.292  0.507  1.0
  O  O17  1  0.990  0.817  0.617  1.0
  O  O18  1  0.617  0.990  0.817  1.0
  O  O19  1  0.817  0.617  0.990  1.0
  O  O20  1  0.010  0.183  0.383  1.0
  O  O21  1  0.383  0.010  0.183  1.0
  O  O22  1  0.183  0.383  0.010  1.0
  O  O23  1  0.552  0.784  0.415  1.0
  O  O24  1  0.415  0.552  0.784  1.0
  O  O25  1  0.784  0.415  0.552  1.0
  O  O26  1  0.448  0.216  0.585  1.0
  O  O27  1  0.585  0.448  0.216  1.0
  O  O28  1  0.216  0.585  0.448  1.0
  O  O29  1  0.942  0.083  0.737  1.0
  O  O30  1  0.737  0.942  0.083  1.0
  O  O31  1  0.083  0.737  0.942  1.0
  O  O32  1  0.058  0.917  0.263  1.0
  O  O33  1  0.263  0.058  0.917  1.0
  O  O34  1  0.917  0.263  0.058  1.0
[/CIF]
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The compound described by Ti4Mn(PO4)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Mn(1) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Mn(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4Mn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.550
_cell_length_b   8.550
_cell_length_c   8.550
_cell_angle_alpha   60.119
_cell_angle_beta   60.119
_cell_angle_gamma   60.119
_symmetry_Int_Tables_number   1
_cell_volume   443.190
_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  0.854  0.854  0.854  1.0
  Ti  Ti1  1  0.146  0.146  0.146  1.0
  Ti  Ti2  1  0.634  0.634  0.634  1.0
  Ti  Ti3  1  0.366  0.366  0.366  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.031  0.753  0.456  1.0
  P  P6  1  0.456  0.031  0.753  1.0
  P  P7  1  0.753  0.456  0.031  1.0
  P  P8  1  0.969  0.247  0.544  1.0
  P  P9  1  0.544  0.969  0.247  1.0
  P  P10  1  0.247  0.544  0.969  1.0
  O  O11  1  0.493  0.864  0.708  1.0
  O  O12  1  0.708  0.493  0.864  1.0
  O  O13  1  0.864  0.708  0.493  1.0
  O  O14  1  0.507  0.136  0.292  1.0
  O  O15  1  0.292  0.507  0.136  1.0
  O  O16  1  0.136  0.292  0.507  1.0
  O  O17  1  0.990  0.817  0.617  1.0
  O  O18  1  0.617  0.990  0.817  1.0
  O  O19  1  0.817  0.617  0.990  1.0
  O  O20  1  0.010  0.183  0.383  1.0
  O  O21  1  0.383  0.010  0.183  1.0
  O  O22  1  0.183  0.383  0.010  1.0
  O  O23  1  0.552  0.784  0.415  1.0
  O  O24  1  0.415  0.552  0.784  1.0
  O  O25  1  0.784  0.415  0.552  1.0
  O  O26  1  0.448  0.216  0.585  1.0
  O  O27  1  0.585  0.448  0.216  1.0
  O  O28  1  0.216  0.585  0.448  1.0
  O  O29  1  0.942  0.083  0.737  1.0
  O  O30  1  0.737  0.942  0.083  1.0
  O  O31  1  0.083  0.737  0.942  1.0
  O  O32  1  0.058  0.917  0.263  1.0
  O  O33  1  0.263  0.058  0.917  1.0
  O  O34  1  0.917  0.263  0.058  1.0
[/CIF]
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