The material structure described by MgCo4(P2O7)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(5), one O(6), and one O(7) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(17), one O(2), one O(25), one O(26), and one O(3) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(18), one O(24), one O(27), one O(28), and one O(4) atom to form CoO6 octahedra that share  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,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(10), one O(16), one O(19), one O(7), and one O(9) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(11), one O(12), one O(20), one O(23), and one O(6) atom to form CoO5 trigonal bipyramids 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, and  a cornercorner with one P(6)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(14), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(15), one O(23), one O(24), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-56°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Co(3)O5 trigonal bipyramid, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth P site, P(4) is bonded to one O(18), one O(22), one O(26), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the fifth P site, P(5) is bonded to one O(27), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the sixth P site, P(6) is bonded to one O(11), one O(15), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Co(3)O5 trigonal bipyramid, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(28), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-50°. In the eighth P site, P(8) is bonded to one O(10), one O(2), one O(21), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(8) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mg(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Co(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(3), and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(5) and one P(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(3) and one P(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(3) and one P(8) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Co(4) and one P(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Mg(1) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(7) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Co(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(4) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Co(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Co(2) and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(7) atom. is represented by the CIF file [CIF]
data_MgCo4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.009
_cell_length_b   8.324
_cell_length_c   9.835
_cell_angle_alpha   95.702
_cell_angle_beta   109.717
_cell_angle_gamma   90.957
_symmetry_Int_Tables_number   1
_cell_volume   536.671
_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
  Mg  Mg0  1  0.182  0.204  0.715  1.0
  Co  Co1  1  0.722  0.776  0.014  1.0
  Co  Co2  1  0.724  0.732  0.504  1.0
  Co  Co3  1  0.269  0.322  0.449  1.0
  Co  Co4  1  0.318  0.184  0.037  1.0
  P  P5  1  0.536  0.066  0.815  1.0
  P  P6  1  0.486  0.900  0.227  1.0
  P  P7  1  0.538  0.423  0.290  1.0
  P  P8  1  0.924  0.955  0.806  1.0
  P  P9  1  0.064  0.500  0.673  1.0
  P  P10  1  0.092  0.023  0.218  1.0
  P  P11  1  0.469  0.606  0.693  1.0
  P  P12  1  0.918  0.552  0.284  1.0
  O  O13  1  0.525  0.595  0.359  1.0
  O  O14  1  0.868  0.604  0.133  1.0
  O  O15  1  0.885  0.933  0.171  1.0
  O  O16  1  0.915  0.688  0.404  1.0
  O  O17  1  0.114  0.420  0.813  1.0
  O  O18  1  0.124  0.066  0.853  1.0
  O  O19  1  0.073  0.354  0.559  1.0
  O  O20  1  0.234  0.638  0.680  1.0
  O  O21  1  0.140  0.114  0.372  1.0
  O  O22  1  0.125  0.475  0.324  1.0
  O  O23  1  0.106  0.143  0.114  1.0
  O  O24  1  0.483  0.213  0.905  1.0
  O  O25  1  0.383  0.067  0.663  1.0
  O  O26  1  0.532  0.917  0.893  1.0
  O  O27  1  0.253  0.884  0.224  1.0
  O  O28  1  0.463  0.430  0.623  1.0
  O  O29  1  0.594  0.609  0.855  1.0
  O  O30  1  0.897  0.899  0.646  1.0
  O  O31  1  0.498  0.295  0.381  1.0
  O  O32  1  0.392  0.393  0.132  1.0
  O  O33  1  0.762  0.405  0.285  1.0
  O  O34  1  0.760  0.091  0.809  1.0
  O  O35  1  0.510  0.063  0.170  1.0
  O  O36  1  0.619  0.905  0.390  1.0
  O  O37  1  0.519  0.761  0.126  1.0
  O  O38  1  0.923  0.829  0.905  1.0
  O  O39  1  0.859  0.576  0.631  1.0
  O  O40  1  0.528  0.737  0.612  1.0
[/CIF]
.
The material structure described by MgCo4(P2O7)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(12), one O(13), one O(5), one O(6), and one O(7) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(14), one O(17), one O(2), one O(25), one O(26), and one O(3) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(18), one O(24), one O(27), one O(28), and one O(4) atom to form CoO6 octahedra that share  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,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(10), one O(16), one O(19), one O(7), and one O(9) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(11), one O(12), one O(20), one O(23), and one O(6) atom to form CoO5 trigonal bipyramids 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, and  a cornercorner with one P(6)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(14), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(15), one O(23), one O(24), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-56°. In the third P site, P(3) is bonded to one O(1), one O(19), one O(20), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(8)O4 tetrahedra,  a cornercorner with one Co(3)O5 trigonal bipyramid, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth P site, P(4) is bonded to one O(18), one O(22), one O(26), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the fifth P site, P(5) is bonded to one O(27), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the sixth P site, P(6) is bonded to one O(11), one O(15), one O(3), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Co(3)O5 trigonal bipyramid, and  a cornercorner with one Co(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(28), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-50°. In the eighth P site, P(8) is bonded to one O(10), one O(2), one O(21), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Co(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(8) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mg(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Co(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(3), and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(5) and one P(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(3) and one P(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(3) and one P(8) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Co(4) and one P(6) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Mg(1) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(7) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Co(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Co(4) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one P(3) and one P(8) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one P(1) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Co(4) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Co(2) and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(5) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(7) atom. is represented by the CIF file [CIF]
data_MgCo4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.009
_cell_length_b   8.324
_cell_length_c   9.835
_cell_angle_alpha   95.702
_cell_angle_beta   109.717
_cell_angle_gamma   90.957
_symmetry_Int_Tables_number   1
_cell_volume   536.671
_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
  Mg  Mg0  1  0.182  0.204  0.715  1.0
  Co  Co1  1  0.722  0.776  0.014  1.0
  Co  Co2  1  0.724  0.732  0.504  1.0
  Co  Co3  1  0.269  0.322  0.449  1.0
  Co  Co4  1  0.318  0.184  0.037  1.0
  P  P5  1  0.536  0.066  0.815  1.0
  P  P6  1  0.486  0.900  0.227  1.0
  P  P7  1  0.538  0.423  0.290  1.0
  P  P8  1  0.924  0.955  0.806  1.0
  P  P9  1  0.064  0.500  0.673  1.0
  P  P10  1  0.092  0.023  0.218  1.0
  P  P11  1  0.469  0.606  0.693  1.0
  P  P12  1  0.918  0.552  0.284  1.0
  O  O13  1  0.525  0.595  0.359  1.0
  O  O14  1  0.868  0.604  0.133  1.0
  O  O15  1  0.885  0.933  0.171  1.0
  O  O16  1  0.915  0.688  0.404  1.0
  O  O17  1  0.114  0.420  0.813  1.0
  O  O18  1  0.124  0.066  0.853  1.0
  O  O19  1  0.073  0.354  0.559  1.0
  O  O20  1  0.234  0.638  0.680  1.0
  O  O21  1  0.140  0.114  0.372  1.0
  O  O22  1  0.125  0.475  0.324  1.0
  O  O23  1  0.106  0.143  0.114  1.0
  O  O24  1  0.483  0.213  0.905  1.0
  O  O25  1  0.383  0.067  0.663  1.0
  O  O26  1  0.532  0.917  0.893  1.0
  O  O27  1  0.253  0.884  0.224  1.0
  O  O28  1  0.463  0.430  0.623  1.0
  O  O29  1  0.594  0.609  0.855  1.0
  O  O30  1  0.897  0.899  0.646  1.0
  O  O31  1  0.498  0.295  0.381  1.0
  O  O32  1  0.392  0.393  0.132  1.0
  O  O33  1  0.762  0.405  0.285  1.0
  O  O34  1  0.760  0.091  0.809  1.0
  O  O35  1  0.510  0.063  0.170  1.0
  O  O36  1  0.619  0.905  0.390  1.0
  O  O37  1  0.519  0.761  0.126  1.0
  O  O38  1  0.923  0.829  0.905  1.0
  O  O39  1  0.859  0.576  0.631  1.0
  O  O40  1  0.528  0.737  0.612  1.0
[/CIF]
.