The compound described by LiMnCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(2), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(20), one O(23), one O(24), and one O(27) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(21), one O(25), one O(26), and one O(28) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(15), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(17), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(12), one O(16), one O(19), one O(20), one O(25), and one O(27) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(18), one O(21), one O(22), one O(23), and one O(28) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. In the third P site, P(3) is bonded to one O(11), one O(17), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(21), 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, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Mn(4), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(4), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Li(4) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted L-shaped geometry to one Li(4), one Mn(4), and one C(3) atom. is represented by the CIF card [CIF]
data_LiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.214
_cell_length_b   9.699
_cell_length_c   10.178
_cell_angle_alpha   117.623
_cell_angle_beta   89.483
_cell_angle_gamma   91.178
_symmetry_Int_Tables_number   1
_cell_volume   543.392
_cell_formula_units_Z   4
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  0.018  0.766  0.764  1.0
  Li  Li1  1  0.489  0.760  0.260  1.0
  Li  Li2  1  0.512  0.231  0.737  1.0
  Li  Li3  1  0.520  0.241  0.242  1.0
  Mn  Mn4  1  0.751  0.661  0.933  1.0
  Mn  Mn5  1  0.745  0.662  0.434  1.0
  Mn  Mn6  1  0.244  0.338  0.568  1.0
  Mn  Mn7  1  0.254  0.339  0.067  1.0
  P  P8  1  0.255  0.572  0.924  1.0
  P  P9  1  0.249  0.571  0.425  1.0
  P  P10  1  0.755  0.427  0.576  1.0
  P  P11  1  0.744  0.429  0.076  1.0
  C  C12  1  0.745  0.935  0.610  1.0
  C  C13  1  0.736  0.934  0.107  1.0
  C  C14  1  0.240  0.067  0.890  1.0
  C  C15  1  0.285  0.067  0.393  1.0
  O  O16  1  0.771  0.877  0.963  1.0
  O  O17  1  0.743  0.878  0.464  1.0
  O  O18  1  0.223  0.929  0.798  1.0
  O  O19  1  0.770  0.819  0.644  1.0
  O  O20  1  0.304  0.930  0.302  1.0
  O  O21  1  0.723  0.817  0.141  1.0
  O  O22  1  0.061  0.678  0.947  1.0
  O  O23  1  0.449  0.670  0.915  1.0
  O  O24  1  0.049  0.658  0.419  1.0
  O  O25  1  0.436  0.687  0.441  1.0
  O  O26  1  0.800  0.581  0.718  1.0
  O  O27  1  0.243  0.536  0.559  1.0
  O  O28  1  0.715  0.584  0.219  1.0
  O  O29  1  0.283  0.537  0.058  1.0
  O  O30  1  0.725  0.463  0.941  1.0
  O  O31  1  0.232  0.415  0.782  1.0
  O  O32  1  0.714  0.464  0.444  1.0
  O  O33  1  0.278  0.416  0.281  1.0
  O  O34  1  0.942  0.313  0.539  1.0
  O  O35  1  0.557  0.339  0.596  1.0
  O  O36  1  0.562  0.311  0.066  1.0
  O  O37  1  0.950  0.345  0.073  1.0
  O  O38  1  0.263  0.183  0.856  1.0
  O  O39  1  0.723  0.072  0.701  1.0
  O  O40  1  0.290  0.185  0.359  1.0
  O  O41  1  0.716  0.072  0.196  1.0
  O  O42  1  0.256  0.122  0.537  1.0
  O  O43  1  0.232  0.122  0.035  1.0
[/CIF]
.
The compound described by LiMnCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(14), one O(2), one O(5), and one O(6) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(20), one O(23), one O(24), and one O(27) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(21), one O(25), one O(26), and one O(28) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(15), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(17), one O(2), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(12), one O(16), one O(19), one O(20), one O(25), and one O(27) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(18), one O(21), one O(22), one O(23), and one O(28) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-50°. In the third P site, P(3) is bonded to one O(11), one O(17), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(21), 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, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(3), one Mn(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(4), one Mn(4), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(4), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Li(4) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a distorted L-shaped geometry to one Li(4), one Mn(4), and one C(3) atom. is represented by the CIF card [CIF]
data_LiMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.214
_cell_length_b   9.699
_cell_length_c   10.178
_cell_angle_alpha   117.623
_cell_angle_beta   89.483
_cell_angle_gamma   91.178
_symmetry_Int_Tables_number   1
_cell_volume   543.392
_cell_formula_units_Z   4
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  0.018  0.766  0.764  1.0
  Li  Li1  1  0.489  0.760  0.260  1.0
  Li  Li2  1  0.512  0.231  0.737  1.0
  Li  Li3  1  0.520  0.241  0.242  1.0
  Mn  Mn4  1  0.751  0.661  0.933  1.0
  Mn  Mn5  1  0.745  0.662  0.434  1.0
  Mn  Mn6  1  0.244  0.338  0.568  1.0
  Mn  Mn7  1  0.254  0.339  0.067  1.0
  P  P8  1  0.255  0.572  0.924  1.0
  P  P9  1  0.249  0.571  0.425  1.0
  P  P10  1  0.755  0.427  0.576  1.0
  P  P11  1  0.744  0.429  0.076  1.0
  C  C12  1  0.745  0.935  0.610  1.0
  C  C13  1  0.736  0.934  0.107  1.0
  C  C14  1  0.240  0.067  0.890  1.0
  C  C15  1  0.285  0.067  0.393  1.0
  O  O16  1  0.771  0.877  0.963  1.0
  O  O17  1  0.743  0.878  0.464  1.0
  O  O18  1  0.223  0.929  0.798  1.0
  O  O19  1  0.770  0.819  0.644  1.0
  O  O20  1  0.304  0.930  0.302  1.0
  O  O21  1  0.723  0.817  0.141  1.0
  O  O22  1  0.061  0.678  0.947  1.0
  O  O23  1  0.449  0.670  0.915  1.0
  O  O24  1  0.049  0.658  0.419  1.0
  O  O25  1  0.436  0.687  0.441  1.0
  O  O26  1  0.800  0.581  0.718  1.0
  O  O27  1  0.243  0.536  0.559  1.0
  O  O28  1  0.715  0.584  0.219  1.0
  O  O29  1  0.283  0.537  0.058  1.0
  O  O30  1  0.725  0.463  0.941  1.0
  O  O31  1  0.232  0.415  0.782  1.0
  O  O32  1  0.714  0.464  0.444  1.0
  O  O33  1  0.278  0.416  0.281  1.0
  O  O34  1  0.942  0.313  0.539  1.0
  O  O35  1  0.557  0.339  0.596  1.0
  O  O36  1  0.562  0.311  0.066  1.0
  O  O37  1  0.950  0.345  0.073  1.0
  O  O38  1  0.263  0.183  0.856  1.0
  O  O39  1  0.723  0.072  0.701  1.0
  O  O40  1  0.290  0.185  0.359  1.0
  O  O41  1  0.716  0.072  0.196  1.0
  O  O42  1  0.256  0.122  0.537  1.0
  O  O43  1  0.232  0.122  0.035  1.0
[/CIF]
.