The compound described by Li4V3Mn(P2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(10), one O(22), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(21), one O(3), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(20), one O(24), one O(25), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(19), one O(23), one O(26), and one O(7) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(24), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(12), one O(2), one O(23), one O(4), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. In the third V site, V(3) is bonded to one O(17), one O(19), one O(21), one O(26), one O(27), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Mn(1) is bonded to one O(18), one O(20), one O(22), one O(25), one O(28), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(20), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the second P site, P(2) is bonded to one O(14), one O(19), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third P site, P(3) is bonded to one O(15), one O(17), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(28), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. In the sixth P site, P(6) is bonded to one O(12), one O(14), one O(2), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the seventh P site, P(7) is bonded to one O(10), one O(16), one O(22), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the eighth P site, P(8) is bonded to one O(15), one O(21), one O(24), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(7) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one V(1) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(2) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnV3(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.867
_cell_length_b   7.054
_cell_length_c   16.587
_cell_angle_alpha   89.390
_cell_angle_beta   89.588
_cell_angle_gamma   71.204
_symmetry_Int_Tables_number   1
_cell_volume   539.097
_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  0.174  0.326  0.931  1.0
  Li  Li1  1  0.176  0.325  0.431  1.0
  Li  Li2  1  0.823  0.675  0.180  1.0
  Li  Li3  1  0.822  0.674  0.681  1.0
  Mn  Mn4  1  0.784  0.731  1.000  1.0
  V  V5  1  0.216  0.274  0.250  1.0
  V  V6  1  0.214  0.271  0.750  1.0
  V  V7  1  0.784  0.728  0.500  1.0
  P  P8  1  0.402  0.478  0.089  1.0
  P  P9  1  0.400  0.477  0.590  1.0
  P  P10  1  0.213  0.914  0.392  1.0
  P  P11  1  0.213  0.912  0.892  1.0
  P  P12  1  0.790  0.087  0.143  1.0
  P  P13  1  0.788  0.086  0.642  1.0
  P  P14  1  0.601  0.517  0.840  1.0
  P  P15  1  0.600  0.523  0.340  1.0
  O  O16  1  0.050  0.154  0.163  1.0
  O  O17  1  0.050  0.149  0.662  1.0
  O  O18  1  0.133  0.116  0.348  1.0
  O  O19  1  0.131  0.112  0.848  1.0
  O  O20  1  0.189  0.518  0.018  1.0
  O  O21  1  0.187  0.518  0.519  1.0
  O  O22  1  0.247  0.493  0.672  1.0
  O  O23  1  0.250  0.495  0.171  1.0
  O  O24  1  0.397  0.396  0.339  1.0
  O  O25  1  0.392  0.394  0.837  1.0
  O  O26  1  0.601  0.087  0.218  1.0
  O  O27  1  0.600  0.083  0.717  1.0
  O  O28  1  0.599  0.247  0.077  1.0
  O  O29  1  0.596  0.247  0.576  1.0
  O  O30  1  0.405  0.754  0.327  1.0
  O  O31  1  0.405  0.751  0.828  1.0
  O  O32  1  0.397  0.916  0.467  1.0
  O  O33  1  0.396  0.916  0.967  1.0
  O  O34  1  0.603  0.605  0.589  1.0
  O  O35  1  0.604  0.608  0.088  1.0
  O  O36  1  0.752  0.506  0.422  1.0
  O  O37  1  0.754  0.494  0.921  1.0
  O  O38  1  0.812  0.482  0.768  1.0
  O  O39  1  0.814  0.484  0.269  1.0
  O  O40  1  0.875  0.885  0.102  1.0
  O  O41  1  0.867  0.886  0.599  1.0
  O  O42  1  0.950  0.851  0.412  1.0
  O  O43  1  0.942  0.855  0.913  1.0
[/CIF]
.
The compound described by Li4V3Mn(P2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a see-saw-like geometry to one O(10), one O(22), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(21), one O(3), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a see-saw-like geometry to one O(20), one O(24), one O(25), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a see-saw-like geometry to one O(19), one O(23), one O(26), and one O(7) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(24), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(12), one O(2), one O(23), one O(4), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and corners with two equivalent P(7)O4 tetrahedra. In the third V site, V(3) is bonded to one O(17), one O(19), one O(21), one O(26), one O(27), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Mn(1) is bonded to one O(18), one O(20), one O(22), one O(25), one O(28), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(20), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the second P site, P(2) is bonded to one O(14), one O(19), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the third P site, P(3) is bonded to one O(15), one O(17), one O(27), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the fourth P site, P(4) is bonded to one O(16), one O(18), one O(28), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fifth P site, P(5) is bonded to one O(1), one O(11), one O(13), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-49°. In the sixth P site, P(6) is bonded to one O(12), one O(14), one O(2), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the seventh P site, P(7) is bonded to one O(10), one O(16), one O(22), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the eighth P site, P(8) is bonded to one O(15), one O(21), one O(24), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(7) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one V(1) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(4) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(2) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(8) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(7) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted T-shaped geometry to one Li(4), one V(3), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnV3(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.867
_cell_length_b   7.054
_cell_length_c   16.587
_cell_angle_alpha   89.390
_cell_angle_beta   89.588
_cell_angle_gamma   71.204
_symmetry_Int_Tables_number   1
_cell_volume   539.097
_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  0.174  0.326  0.931  1.0
  Li  Li1  1  0.176  0.325  0.431  1.0
  Li  Li2  1  0.823  0.675  0.180  1.0
  Li  Li3  1  0.822  0.674  0.681  1.0
  Mn  Mn4  1  0.784  0.731  1.000  1.0
  V  V5  1  0.216  0.274  0.250  1.0
  V  V6  1  0.214  0.271  0.750  1.0
  V  V7  1  0.784  0.728  0.500  1.0
  P  P8  1  0.402  0.478  0.089  1.0
  P  P9  1  0.400  0.477  0.590  1.0
  P  P10  1  0.213  0.914  0.392  1.0
  P  P11  1  0.213  0.912  0.892  1.0
  P  P12  1  0.790  0.087  0.143  1.0
  P  P13  1  0.788  0.086  0.642  1.0
  P  P14  1  0.601  0.517  0.840  1.0
  P  P15  1  0.600  0.523  0.340  1.0
  O  O16  1  0.050  0.154  0.163  1.0
  O  O17  1  0.050  0.149  0.662  1.0
  O  O18  1  0.133  0.116  0.348  1.0
  O  O19  1  0.131  0.112  0.848  1.0
  O  O20  1  0.189  0.518  0.018  1.0
  O  O21  1  0.187  0.518  0.519  1.0
  O  O22  1  0.247  0.493  0.672  1.0
  O  O23  1  0.250  0.495  0.171  1.0
  O  O24  1  0.397  0.396  0.339  1.0
  O  O25  1  0.392  0.394  0.837  1.0
  O  O26  1  0.601  0.087  0.218  1.0
  O  O27  1  0.600  0.083  0.717  1.0
  O  O28  1  0.599  0.247  0.077  1.0
  O  O29  1  0.596  0.247  0.576  1.0
  O  O30  1  0.405  0.754  0.327  1.0
  O  O31  1  0.405  0.751  0.828  1.0
  O  O32  1  0.397  0.916  0.467  1.0
  O  O33  1  0.396  0.916  0.967  1.0
  O  O34  1  0.603  0.605  0.589  1.0
  O  O35  1  0.604  0.608  0.088  1.0
  O  O36  1  0.752  0.506  0.422  1.0
  O  O37  1  0.754  0.494  0.921  1.0
  O  O38  1  0.812  0.482  0.768  1.0
  O  O39  1  0.814  0.484  0.269  1.0
  O  O40  1  0.875  0.885  0.102  1.0
  O  O41  1  0.867  0.886  0.599  1.0
  O  O42  1  0.950  0.851  0.412  1.0
  O  O43  1  0.942  0.855  0.913  1.0
[/CIF]
.