The material described by Li3Mn4(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(19), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(17), one O(3), one O(4), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(12), one O(15), one O(20), one O(21), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(17), one O(2), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(13), one O(19), one O(22), one O(23), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(16), one O(20), one O(21), one O(24), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(23), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the second P site, P(2) is bonded to one O(15), one O(24), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the fifth P site, P(5) is bonded to one O(1), one O(17), one O(19), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-47°. In the sixth P site, P(6) is bonded to one O(11), one O(18), one O(2), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Mn(1), and one P(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Mn(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(4), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.473
_cell_length_b   8.511
_cell_length_c   8.604
_cell_angle_alpha   89.722
_cell_angle_beta   119.099
_cell_angle_gamma   119.609
_symmetry_Int_Tables_number   1
_cell_volume   448.145
_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  0.978  0.631  0.950  1.0
  Li  Li1  1  0.413  0.107  0.662  1.0
  Li  Li2  1  0.805  0.969  0.447  1.0
  Mn  Mn3  1  0.290  0.154  0.934  1.0
  Mn  Mn4  1  0.720  0.356  0.567  1.0
  Mn  Mn5  1  0.279  0.642  0.427  1.0
  Mn  Mn6  1  0.712  0.849  0.068  1.0
  P  P7  1  0.508  0.478  0.758  1.0
  P  P8  1  0.781  0.035  0.745  1.0
  P  P9  1  0.225  0.757  0.751  1.0
  P  P10  1  0.788  0.251  0.256  1.0
  P  P11  1  0.198  0.955  0.245  1.0
  P  P12  1  0.495  0.528  0.245  1.0
  O  O13  1  0.190  0.987  0.064  1.0
  O  O14  1  0.651  0.486  0.393  1.0
  O  O15  1  0.773  0.214  0.746  1.0
  O  O16  1  0.358  0.279  0.763  1.0
  O  O17  1  0.029  0.612  0.754  1.0
  O  O18  1  0.578  0.872  0.557  1.0
  O  O19  1  0.674  0.633  0.952  1.0
  O  O20  1  0.011  0.943  0.247  1.0
  O  O21  1  0.271  0.959  0.787  1.0
  O  O22  1  0.597  0.257  0.102  1.0
  O  O23  1  0.345  0.538  0.289  1.0
  O  O24  1  0.820  0.272  0.449  1.0
  O  O25  1  0.192  0.729  0.556  1.0
  O  O26  1  0.660  0.463  0.719  1.0
  O  O27  1  0.973  0.062  0.738  1.0
  O  O28  1  0.414  0.748  0.902  1.0
  O  O29  1  0.402  0.110  0.427  1.0
  O  O30  1  0.333  0.373  0.051  1.0
  O  O31  1  0.173  0.759  0.232  1.0
  O  O32  1  0.756  0.057  0.217  1.0
  O  O33  1  0.647  0.728  0.241  1.0
  O  O34  1  0.988  0.410  0.261  1.0
  O  O35  1  0.351  0.516  0.606  1.0
  O  O36  1  0.795  0.993  0.922  1.0
[/CIF]
.
The material described by Li3Mn4(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(19), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(17), one O(3), one O(4), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(12), one O(15), one O(20), one O(21), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(15), one O(18), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(17), one O(2), one O(3), and one O(5) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(13), one O(19), one O(22), one O(23), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(16), one O(20), one O(21), one O(24), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(23), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the second P site, P(2) is bonded to one O(15), one O(24), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the third P site, P(3) is bonded to one O(13), one O(16), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the fifth P site, P(5) is bonded to one O(1), one O(17), one O(19), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-47°. In the sixth P site, P(6) is bonded to one O(11), one O(18), one O(2), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Mn(1), and one P(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Mn(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(4), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(4), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.473
_cell_length_b   8.511
_cell_length_c   8.604
_cell_angle_alpha   89.722
_cell_angle_beta   119.099
_cell_angle_gamma   119.609
_symmetry_Int_Tables_number   1
_cell_volume   448.145
_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  0.978  0.631  0.950  1.0
  Li  Li1  1  0.413  0.107  0.662  1.0
  Li  Li2  1  0.805  0.969  0.447  1.0
  Mn  Mn3  1  0.290  0.154  0.934  1.0
  Mn  Mn4  1  0.720  0.356  0.567  1.0
  Mn  Mn5  1  0.279  0.642  0.427  1.0
  Mn  Mn6  1  0.712  0.849  0.068  1.0
  P  P7  1  0.508  0.478  0.758  1.0
  P  P8  1  0.781  0.035  0.745  1.0
  P  P9  1  0.225  0.757  0.751  1.0
  P  P10  1  0.788  0.251  0.256  1.0
  P  P11  1  0.198  0.955  0.245  1.0
  P  P12  1  0.495  0.528  0.245  1.0
  O  O13  1  0.190  0.987  0.064  1.0
  O  O14  1  0.651  0.486  0.393  1.0
  O  O15  1  0.773  0.214  0.746  1.0
  O  O16  1  0.358  0.279  0.763  1.0
  O  O17  1  0.029  0.612  0.754  1.0
  O  O18  1  0.578  0.872  0.557  1.0
  O  O19  1  0.674  0.633  0.952  1.0
  O  O20  1  0.011  0.943  0.247  1.0
  O  O21  1  0.271  0.959  0.787  1.0
  O  O22  1  0.597  0.257  0.102  1.0
  O  O23  1  0.345  0.538  0.289  1.0
  O  O24  1  0.820  0.272  0.449  1.0
  O  O25  1  0.192  0.729  0.556  1.0
  O  O26  1  0.660  0.463  0.719  1.0
  O  O27  1  0.973  0.062  0.738  1.0
  O  O28  1  0.414  0.748  0.902  1.0
  O  O29  1  0.402  0.110  0.427  1.0
  O  O30  1  0.333  0.373  0.051  1.0
  O  O31  1  0.173  0.759  0.232  1.0
  O  O32  1  0.756  0.057  0.217  1.0
  O  O33  1  0.647  0.728  0.241  1.0
  O  O34  1  0.988  0.410  0.261  1.0
  O  O35  1  0.351  0.516  0.606  1.0
  O  O36  1  0.795  0.993  0.922  1.0
[/CIF]
.