The material described by Mn2(PO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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 Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.785
_cell_length_b   8.785
_cell_length_c   8.785
_cell_angle_alpha   55.340
_cell_angle_beta   55.340
_cell_angle_gamma   55.340
_symmetry_Int_Tables_number   1
_cell_volume   427.540
_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
  Mn  Mn0  1  0.650  0.650  0.650  1.0
  Mn  Mn1  1  0.350  0.350  0.350  1.0
  Mn  Mn2  1  0.857  0.857  0.857  1.0
  Mn  Mn3  1  0.143  0.143  0.143  1.0
  P  P4  1  0.539  0.963  0.251  1.0
  P  P5  1  0.461  0.037  0.749  1.0
  P  P6  1  0.037  0.749  0.461  1.0
  P  P7  1  0.963  0.251  0.539  1.0
  P  P8  1  0.251  0.539  0.963  1.0
  P  P9  1  0.749  0.461  0.037  1.0
  O  O10  1  0.167  0.211  0.525  1.0
  O  O11  1  0.747  0.869  0.114  1.0
  O  O12  1  0.211  0.525  0.167  1.0
  O  O13  1  0.619  0.009  0.800  1.0
  O  O14  1  0.009  0.800  0.619  1.0
  O  O15  1  0.869  0.114  0.747  1.0
  O  O16  1  0.833  0.789  0.475  1.0
  O  O17  1  0.114  0.747  0.869  1.0
  O  O18  1  0.131  0.886  0.253  1.0
  O  O19  1  0.525  0.167  0.211  1.0
  O  O20  1  0.253  0.131  0.886  1.0
  O  O21  1  0.492  0.177  0.531  1.0
  O  O22  1  0.789  0.475  0.833  1.0
  O  O23  1  0.508  0.823  0.469  1.0
  O  O24  1  0.823  0.469  0.508  1.0
  O  O25  1  0.381  0.991  0.200  1.0
  O  O26  1  0.177  0.531  0.492  1.0
  O  O27  1  0.475  0.833  0.789  1.0
  O  O28  1  0.991  0.200  0.381  1.0
  O  O29  1  0.886  0.253  0.131  1.0
  O  O30  1  0.531  0.492  0.177  1.0
  O  O31  1  0.469  0.508  0.823  1.0
  O  O32  1  0.200  0.381  0.991  1.0
  O  O33  1  0.800  0.619  0.009  1.0
[/CIF]
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The material described by Mn2(PO4)3 crystallizes in the trigonal R-3 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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 Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.785
_cell_length_b   8.785
_cell_length_c   8.785
_cell_angle_alpha   55.340
_cell_angle_beta   55.340
_cell_angle_gamma   55.340
_symmetry_Int_Tables_number   1
_cell_volume   427.540
_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
  Mn  Mn0  1  0.650  0.650  0.650  1.0
  Mn  Mn1  1  0.350  0.350  0.350  1.0
  Mn  Mn2  1  0.857  0.857  0.857  1.0
  Mn  Mn3  1  0.143  0.143  0.143  1.0
  P  P4  1  0.539  0.963  0.251  1.0
  P  P5  1  0.461  0.037  0.749  1.0
  P  P6  1  0.037  0.749  0.461  1.0
  P  P7  1  0.963  0.251  0.539  1.0
  P  P8  1  0.251  0.539  0.963  1.0
  P  P9  1  0.749  0.461  0.037  1.0
  O  O10  1  0.167  0.211  0.525  1.0
  O  O11  1  0.747  0.869  0.114  1.0
  O  O12  1  0.211  0.525  0.167  1.0
  O  O13  1  0.619  0.009  0.800  1.0
  O  O14  1  0.009  0.800  0.619  1.0
  O  O15  1  0.869  0.114  0.747  1.0
  O  O16  1  0.833  0.789  0.475  1.0
  O  O17  1  0.114  0.747  0.869  1.0
  O  O18  1  0.131  0.886  0.253  1.0
  O  O19  1  0.525  0.167  0.211  1.0
  O  O20  1  0.253  0.131  0.886  1.0
  O  O21  1  0.492  0.177  0.531  1.0
  O  O22  1  0.789  0.475  0.833  1.0
  O  O23  1  0.508  0.823  0.469  1.0
  O  O24  1  0.823  0.469  0.508  1.0
  O  O25  1  0.381  0.991  0.200  1.0
  O  O26  1  0.177  0.531  0.492  1.0
  O  O27  1  0.475  0.833  0.789  1.0
  O  O28  1  0.991  0.200  0.381  1.0
  O  O29  1  0.886  0.253  0.131  1.0
  O  O30  1  0.531  0.492  0.177  1.0
  O  O31  1  0.469  0.508  0.823  1.0
  O  O32  1  0.200  0.381  0.991  1.0
  O  O33  1  0.800  0.619  0.009  1.0
[/CIF]
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