The material structure described by NaMnCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(4), one O(6), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(22), one O(23), one O(25), and one O(27) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(20), one O(24), 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(12), one O(18), one O(3), one O(6), one O(8), 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, and  a cornercorner with one P(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(15), one O(4), one O(5), and one O(7) 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, and  a cornercorner with one P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(17), one O(20), one O(21), one O(23), and one O(26) 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, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), one O(19), one O(22), one O(24), and one O(25) 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, and  a cornercorner with one 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(27), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), 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 35-44°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), 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 35-44°. In the third P site, P(3) is bonded to one O(12), one O(15), 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,  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 33-46°. In the fourth P site, P(4) is bonded to one O(13), one O(18), 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,  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 37-44°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(2) and one C(4) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(2), and one C(1) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(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 Na(2), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(2), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Mn(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Mn(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Mn(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(3), one Mn(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(3), one Mn(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(4), one Mn(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(3), 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 Na(3), one Mn(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(4), one Mn(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Na(3), one Mn(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Na(3) and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Na(4) and one C(2) atom. is represented by the CIF card [CIF]
data_NaMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.134
_cell_length_b   8.158
_cell_length_c   9.114
_cell_angle_alpha   90.264
_cell_angle_beta   92.537
_cell_angle_gamma   100.409
_symmetry_Int_Tables_number   1
_cell_volume   594.232
_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
  Na  Na0  1  0.396  0.850  0.755  1.0
  Na  Na1  1  0.102  0.143  0.755  1.0
  Na  Na2  1  0.895  0.866  0.239  1.0
  Na  Na3  1  0.394  0.365  0.238  1.0
  Mn  Mn4  1  0.523  0.273  0.660  1.0
  Mn  Mn5  1  0.011  0.761  0.656  1.0
  Mn  Mn6  1  0.477  0.738  0.343  1.0
  Mn  Mn7  1  0.975  0.240  0.342  1.0
  P  P8  1  0.733  0.986  0.566  1.0
  P  P9  1  0.235  0.484  0.566  1.0
  P  P10  1  0.761  0.516  0.433  1.0
  P  P11  1  0.265  0.021  0.434  1.0
  C  C12  1  0.994  0.736  0.921  1.0
  C  C13  1  0.492  0.235  0.922  1.0
  C  C14  1  0.512  0.759  0.081  1.0
  C  C15  1  0.008  0.263  0.079  1.0
  O  O16  1  0.534  0.768  0.948  1.0
  O  O17  1  0.026  0.275  0.947  1.0
  O  O18  1  0.605  0.345  0.861  1.0
  O  O19  1  0.106  0.847  0.854  1.0
  O  O20  1  0.898  0.640  0.821  1.0
  O  O21  1  0.398  0.140  0.817  1.0
  O  O22  1  0.868  0.925  0.668  1.0
  O  O23  1  0.359  0.415  0.675  1.0
  O  O24  1  0.668  0.110  0.668  1.0
  O  O25  1  0.177  0.620  0.661  1.0
  O  O26  1  0.587  0.839  0.525  1.0
  O  O27  1  0.688  0.439  0.574  1.0
  O  O28  1  0.192  0.944  0.578  1.0
  O  O29  1  0.087  0.339  0.525  1.0
  O  O30  1  0.903  0.668  0.473  1.0
  O  O31  1  0.809  0.061  0.425  1.0
  O  O32  1  0.315  0.555  0.426  1.0
  O  O33  1  0.406  0.171  0.475  1.0
  O  O34  1  0.824  0.392  0.331  1.0
  O  O35  1  0.628  0.579  0.330  1.0
  O  O36  1  0.325  0.891  0.335  1.0
  O  O37  1  0.129  0.081  0.333  1.0
  O  O38  1  0.605  0.856  0.183  1.0
  O  O39  1  0.101  0.360  0.181  1.0
  O  O40  1  0.893  0.154  0.143  1.0
  O  O41  1  0.395  0.652  0.143  1.0
  O  O42  1  0.981  0.727  0.054  1.0
  O  O43  1  0.471  0.218  0.055  1.0
[/CIF]
.
The material structure described by NaMnCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(13), one O(4), one O(6), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(22), one O(23), one O(25), and one O(27) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(17), one O(18), one O(20), one O(24), 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(12), one O(18), one O(3), one O(6), one O(8), 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, and  a cornercorner with one P(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(15), one O(4), one O(5), and one O(7) 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, and  a cornercorner with one P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(17), one O(20), one O(21), one O(23), and one O(26) 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, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), one O(19), one O(22), one O(24), and one O(25) 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, and  a cornercorner with one 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(27), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(25) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), 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 35-44°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), 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 35-44°. In the third P site, P(3) is bonded to one O(12), one O(15), 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,  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 33-46°. In the fourth P site, P(4) is bonded to one O(13), one O(18), 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,  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 37-44°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Na(2) and one C(4) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(2), and one C(1) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Na(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 Na(2), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Na(2), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Mn(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Mn(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Mn(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(3), one Mn(2), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(3), one Mn(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(4), one Mn(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(3), 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 Na(3), one Mn(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Na(4), one Mn(4), and one C(4) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Na(3), one Mn(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Na(3) and one C(1) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Na(4) and one C(2) atom. is represented by the CIF card [CIF]
data_NaMnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.134
_cell_length_b   8.158
_cell_length_c   9.114
_cell_angle_alpha   90.264
_cell_angle_beta   92.537
_cell_angle_gamma   100.409
_symmetry_Int_Tables_number   1
_cell_volume   594.232
_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
  Na  Na0  1  0.396  0.850  0.755  1.0
  Na  Na1  1  0.102  0.143  0.755  1.0
  Na  Na2  1  0.895  0.866  0.239  1.0
  Na  Na3  1  0.394  0.365  0.238  1.0
  Mn  Mn4  1  0.523  0.273  0.660  1.0
  Mn  Mn5  1  0.011  0.761  0.656  1.0
  Mn  Mn6  1  0.477  0.738  0.343  1.0
  Mn  Mn7  1  0.975  0.240  0.342  1.0
  P  P8  1  0.733  0.986  0.566  1.0
  P  P9  1  0.235  0.484  0.566  1.0
  P  P10  1  0.761  0.516  0.433  1.0
  P  P11  1  0.265  0.021  0.434  1.0
  C  C12  1  0.994  0.736  0.921  1.0
  C  C13  1  0.492  0.235  0.922  1.0
  C  C14  1  0.512  0.759  0.081  1.0
  C  C15  1  0.008  0.263  0.079  1.0
  O  O16  1  0.534  0.768  0.948  1.0
  O  O17  1  0.026  0.275  0.947  1.0
  O  O18  1  0.605  0.345  0.861  1.0
  O  O19  1  0.106  0.847  0.854  1.0
  O  O20  1  0.898  0.640  0.821  1.0
  O  O21  1  0.398  0.140  0.817  1.0
  O  O22  1  0.868  0.925  0.668  1.0
  O  O23  1  0.359  0.415  0.675  1.0
  O  O24  1  0.668  0.110  0.668  1.0
  O  O25  1  0.177  0.620  0.661  1.0
  O  O26  1  0.587  0.839  0.525  1.0
  O  O27  1  0.688  0.439  0.574  1.0
  O  O28  1  0.192  0.944  0.578  1.0
  O  O29  1  0.087  0.339  0.525  1.0
  O  O30  1  0.903  0.668  0.473  1.0
  O  O31  1  0.809  0.061  0.425  1.0
  O  O32  1  0.315  0.555  0.426  1.0
  O  O33  1  0.406  0.171  0.475  1.0
  O  O34  1  0.824  0.392  0.331  1.0
  O  O35  1  0.628  0.579  0.330  1.0
  O  O36  1  0.325  0.891  0.335  1.0
  O  O37  1  0.129  0.081  0.333  1.0
  O  O38  1  0.605  0.856  0.183  1.0
  O  O39  1  0.101  0.360  0.181  1.0
  O  O40  1  0.893  0.154  0.143  1.0
  O  O41  1  0.395  0.652  0.143  1.0
  O  O42  1  0.981  0.727  0.054  1.0
  O  O43  1  0.471  0.218  0.055  1.0
[/CIF]
.