The compound described by Li2Mn3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form LiO4 trigonal pyramids that share corners with three equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(6), one O(7), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 53-65°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-64°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(2), and one P(2) atom to form distorted corner-sharing OLiMn2P tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.667
_cell_length_b   6.996
_cell_length_c   7.510
_cell_angle_alpha   73.959
_cell_angle_beta   81.955
_cell_angle_gamma   67.669
_symmetry_Int_Tables_number   1
_cell_volume   264.475
_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
  Li  Li0  1  0.647  0.027  0.691  1.0
  Li  Li1  1  0.353  0.973  0.309  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.207  0.508  0.316  1.0
  Mn  Mn4  1  0.793  0.492  0.684  1.0
  P  P5  1  0.806  0.267  0.341  1.0
  P  P6  1  0.650  0.689  0.066  1.0
  P  P7  1  0.350  0.311  0.934  1.0
  P  P8  1  0.194  0.733  0.659  1.0
  O  O9  1  0.830  0.764  0.143  1.0
  O  O10  1  0.942  0.356  0.444  1.0
  O  O11  1  0.667  0.729  0.856  1.0
  O  O12  1  0.170  0.236  0.857  1.0
  O  O13  1  0.058  0.644  0.556  1.0
  O  O14  1  0.333  0.271  0.144  1.0
  O  O15  1  0.027  0.937  0.715  1.0
  O  O16  1  0.260  0.566  0.861  1.0
  O  O17  1  0.555  0.262  0.447  1.0
  O  O18  1  0.371  0.772  0.146  1.0
  O  O19  1  0.629  0.228  0.854  1.0
  O  O20  1  0.445  0.738  0.553  1.0
  O  O21  1  0.740  0.434  0.139  1.0
  O  O22  1  0.973  0.063  0.285  1.0
[/CIF]
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The compound described by Li2Mn3(P2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form LiO4 trigonal pyramids that share corners with three equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-70°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(6), one O(7), and two equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Mn(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 53-65°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 49-64°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(2), and one P(2) atom to form distorted corner-sharing OLiMn2P tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.667
_cell_length_b   6.996
_cell_length_c   7.510
_cell_angle_alpha   73.959
_cell_angle_beta   81.955
_cell_angle_gamma   67.669
_symmetry_Int_Tables_number   1
_cell_volume   264.475
_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
  Li  Li0  1  0.647  0.027  0.691  1.0
  Li  Li1  1  0.353  0.973  0.309  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.207  0.508  0.316  1.0
  Mn  Mn4  1  0.793  0.492  0.684  1.0
  P  P5  1  0.806  0.267  0.341  1.0
  P  P6  1  0.650  0.689  0.066  1.0
  P  P7  1  0.350  0.311  0.934  1.0
  P  P8  1  0.194  0.733  0.659  1.0
  O  O9  1  0.830  0.764  0.143  1.0
  O  O10  1  0.942  0.356  0.444  1.0
  O  O11  1  0.667  0.729  0.856  1.0
  O  O12  1  0.170  0.236  0.857  1.0
  O  O13  1  0.058  0.644  0.556  1.0
  O  O14  1  0.333  0.271  0.144  1.0
  O  O15  1  0.027  0.937  0.715  1.0
  O  O16  1  0.260  0.566  0.861  1.0
  O  O17  1  0.555  0.262  0.447  1.0
  O  O18  1  0.371  0.772  0.146  1.0
  O  O19  1  0.629  0.228  0.854  1.0
  O  O20  1  0.445  0.738  0.553  1.0
  O  O21  1  0.740  0.434  0.139  1.0
  O  O22  1  0.973  0.063  0.285  1.0
[/CIF]
.