The material structure described by K2MgFe4P6(O4F3)4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to one O(10), one O(3), one F(7), and one F(9) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(14), one O(15), one O(4), one O(5), one O(8), one O(9), one F(10), one F(12), and one F(8) atom. Mg(1) is bonded to one O(16), one O(6), one F(12), one F(4), and one F(5) atom to form distorted MgO2F3 trigonal bipyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(3)O3F tetrahedra,  a cornercorner with one P(4)O3F tetrahedra, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(15), one O(5), one F(1), and one F(3) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one P(6)O2F2 tetrahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(2)O3F tetrahedra, and  a cornercorner with one P(4)O3F tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Fe site, Fe(2) is bonded to one O(12), one O(2), one O(6), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(2)O3F tetrahedra,  a cornercorner with one P(3)O3F tetrahedra, and  an edgeedge with one Mg(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-45°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(7), one O(8), one F(3), and one F(4) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(6)O2F2 tetrahedra,  a cornercorner with one P(3)O3F tetrahedra,  a cornercorner with one P(4)O3F tetrahedra,  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(3), one O(4), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(2)O3F tetrahedra,  a cornercorner with one P(3)O3F tetrahedra,  a cornercorner with one P(4)O3F tetrahedra, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), one O(3), and one F(10) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Mg(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-28°. In the second P site, P(2) is bonded to one O(15), one O(2), one O(4), and one F(9) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-36°. In the third P site, P(3) is bonded to one O(10), one O(6), one O(7), and one F(6) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-38°. In the fourth P site, P(4) is bonded to one O(5), one O(8), one O(9), and one F(5) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Mg(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-47°. In the fifth P site, P(5) is bonded to one O(12), one O(14), one F(12), and one F(7) atom to form PO2F2 tetrahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the sixth P site, P(6) is bonded to one O(11), one O(13), one F(11), and one F(8) atom to form PO2F2 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra and  a cornercorner with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Fe(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Fe(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), one Fe(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(2), one Fe(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one K(2), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one K(2), one Fe(4), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one K(1), one Fe(4), and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one K(2), one Fe(3), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one K(2), one Fe(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to one Mg(1) and one P(1) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one P(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one P(3) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one K(1) and one P(5) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one K(2) and one P(6) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one K(1) and one P(2) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one K(2) and one P(1) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one P(6) atom. In the twelfth F site, F(12) is bonded in a 1-coordinate geometry to one K(2), one Mg(1), and one P(5) atom. is represented by the CIF file [CIF]
data_K2MgFe4P6(O4F3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.778
_cell_length_b   7.875
_cell_length_c   10.612
_cell_angle_alpha   102.913
_cell_angle_beta   110.629
_cell_angle_gamma   89.267
_symmetry_Int_Tables_number   1
_cell_volume   591.418
_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
  K  K0  1  0.827  0.134  0.765  1.0
  K  K1  1  0.259  0.896  0.216  1.0
  Mg  Mg2  1  0.631  0.783  0.844  1.0
  Fe  Fe3  1  0.662  0.323  0.339  1.0
  Fe  Fe4  1  0.271  0.669  0.642  1.0
  Fe  Fe5  1  0.496  0.490  0.009  1.0
  Fe  Fe6  1  0.008  0.004  0.484  1.0
  P  P7  1  0.693  0.736  0.532  1.0
  P  P8  1  0.349  0.264  0.486  1.0
  P  P9  1  0.307  0.082  0.816  1.0
  P  P10  1  0.690  0.915  0.175  1.0
  P  P11  1  0.055  0.600  0.849  1.0
  P  P12  1  0.926  0.406  0.164  1.0
  O  O13  1  0.729  0.550  0.479  1.0
  O  O14  1  0.291  0.444  0.531  1.0
  O  O15  1  0.821  0.880  0.530  1.0
  O  O16  1  0.196  0.118  0.434  1.0
  O  O17  1  0.599  0.082  0.205  1.0
  O  O18  1  0.403  0.914  0.784  1.0
  O  O19  1  0.443  0.237  0.893  1.0
  O  O20  1  0.556  0.756  0.113  1.0
  O  O21  1  0.879  0.898  0.277  1.0
  O  O22  1  0.142  0.107  0.692  1.0
  O  O23  1  0.879  0.361  0.278  1.0
  O  O24  1  0.085  0.672  0.740  1.0
  O  O25  1  0.788  0.465  0.046  1.0
  O  O26  1  0.200  0.541  0.961  1.0
  O  O27  1  0.452  0.248  0.387  1.0
  O  O28  1  0.669  0.772  0.672  1.0
  F  F29  1  0.847  0.204  0.478  1.0
  F  F30  1  0.154  0.802  0.495  1.0
  F  F31  1  0.506  0.425  0.194  1.0
  F  F32  1  0.487  0.585  0.827  1.0
  F  F33  1  0.745  0.935  0.036  1.0
  F  F34  1  0.210  0.046  0.920  1.0
  F  F35  1  0.887  0.459  0.777  1.0
  F  F36  1  0.101  0.537  0.229  1.0
  F  F37  1  0.496  0.220  0.623  1.0
  F  F38  1  0.496  0.766  0.426  1.0
  F  F39  1  0.015  0.243  0.099  1.0
  F  F40  1  0.948  0.744  0.923  1.0
[/CIF]
.
The material structure described by K2MgFe4P6(O4F3)4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to one O(10), one O(3), one F(7), and one F(9) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(14), one O(15), one O(4), one O(5), one O(8), one O(9), one F(10), one F(12), and one F(8) atom. Mg(1) is bonded to one O(16), one O(6), one F(12), one F(4), and one F(5) atom to form distorted MgO2F3 trigonal bipyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(3)O3F tetrahedra,  a cornercorner with one P(4)O3F tetrahedra, and  an edgeedge with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(15), one O(5), one F(1), and one F(3) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one P(6)O2F2 tetrahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(2)O3F tetrahedra, and  a cornercorner with one P(4)O3F tetrahedra. The corner-sharing octahedral tilt angles are 39°. In the second Fe site, Fe(2) is bonded to one O(12), one O(2), one O(6), one F(2), and one F(4) atom to form distorted FeO3F2 trigonal bipyramids that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(2)O3F tetrahedra,  a cornercorner with one P(3)O3F tetrahedra, and  an edgeedge with one Mg(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-45°. In the third Fe site, Fe(3) is bonded to one O(13), one O(14), one O(7), one O(8), one F(3), and one F(4) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(6)O2F2 tetrahedra,  a cornercorner with one P(3)O3F tetrahedra,  a cornercorner with one P(4)O3F tetrahedra,  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(3), one O(4), one O(9), one F(1), and one F(2) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(2)O3F tetrahedra,  a cornercorner with one P(3)O3F tetrahedra,  a cornercorner with one P(4)O3F tetrahedra, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(16), one O(3), and one F(10) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Mg(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-28°. In the second P site, P(2) is bonded to one O(15), one O(2), one O(4), and one F(9) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-36°. In the third P site, P(3) is bonded to one O(10), one O(6), one O(7), and one F(6) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-38°. In the fourth P site, P(4) is bonded to one O(5), one O(8), one O(9), and one F(5) atom to form PO3F tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra,  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Mg(1)O2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-47°. In the fifth P site, P(5) is bonded to one O(12), one O(14), one F(12), and one F(7) atom to form PO2F2 tetrahedra that share  a cornercorner with one Fe(3)O4F2 octahedra,  a cornercorner with one Mg(1)O2F3 trigonal bipyramid, and  a cornercorner with one Fe(2)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the sixth P site, P(6) is bonded to one O(11), one O(13), one F(11), and one F(8) atom to form PO2F2 tetrahedra that share  a cornercorner with one Fe(1)O4F2 octahedra and  a cornercorner with one Fe(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Fe(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Fe(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), one Fe(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(2), one Fe(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one K(2), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one K(2), one Fe(4), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one K(1), one Fe(4), and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one K(2), one Fe(3), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one K(2), one Fe(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to one Mg(1) and one P(1) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(4) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one Fe(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(2), and one Fe(3) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one P(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one P(3) atom. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one K(1) and one P(5) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one K(2) and one P(6) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one K(1) and one P(2) atom. In the tenth F site, F(10) is bonded in a distorted bent 150 degrees geometry to one K(2) and one P(1) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one P(6) atom. In the twelfth F site, F(12) is bonded in a 1-coordinate geometry to one K(2), one Mg(1), and one P(5) atom. is represented by the CIF file [CIF]
data_K2MgFe4P6(O4F3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.778
_cell_length_b   7.875
_cell_length_c   10.612
_cell_angle_alpha   102.913
_cell_angle_beta   110.629
_cell_angle_gamma   89.267
_symmetry_Int_Tables_number   1
_cell_volume   591.418
_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
  K  K0  1  0.827  0.134  0.765  1.0
  K  K1  1  0.259  0.896  0.216  1.0
  Mg  Mg2  1  0.631  0.783  0.844  1.0
  Fe  Fe3  1  0.662  0.323  0.339  1.0
  Fe  Fe4  1  0.271  0.669  0.642  1.0
  Fe  Fe5  1  0.496  0.490  0.009  1.0
  Fe  Fe6  1  0.008  0.004  0.484  1.0
  P  P7  1  0.693  0.736  0.532  1.0
  P  P8  1  0.349  0.264  0.486  1.0
  P  P9  1  0.307  0.082  0.816  1.0
  P  P10  1  0.690  0.915  0.175  1.0
  P  P11  1  0.055  0.600  0.849  1.0
  P  P12  1  0.926  0.406  0.164  1.0
  O  O13  1  0.729  0.550  0.479  1.0
  O  O14  1  0.291  0.444  0.531  1.0
  O  O15  1  0.821  0.880  0.530  1.0
  O  O16  1  0.196  0.118  0.434  1.0
  O  O17  1  0.599  0.082  0.205  1.0
  O  O18  1  0.403  0.914  0.784  1.0
  O  O19  1  0.443  0.237  0.893  1.0
  O  O20  1  0.556  0.756  0.113  1.0
  O  O21  1  0.879  0.898  0.277  1.0
  O  O22  1  0.142  0.107  0.692  1.0
  O  O23  1  0.879  0.361  0.278  1.0
  O  O24  1  0.085  0.672  0.740  1.0
  O  O25  1  0.788  0.465  0.046  1.0
  O  O26  1  0.200  0.541  0.961  1.0
  O  O27  1  0.452  0.248  0.387  1.0
  O  O28  1  0.669  0.772  0.672  1.0
  F  F29  1  0.847  0.204  0.478  1.0
  F  F30  1  0.154  0.802  0.495  1.0
  F  F31  1  0.506  0.425  0.194  1.0
  F  F32  1  0.487  0.585  0.827  1.0
  F  F33  1  0.745  0.935  0.036  1.0
  F  F34  1  0.210  0.046  0.920  1.0
  F  F35  1  0.887  0.459  0.777  1.0
  F  F36  1  0.101  0.537  0.229  1.0
  F  F37  1  0.496  0.220  0.623  1.0
  F  F38  1  0.496  0.766  0.426  1.0
  F  F39  1  0.015  0.243  0.099  1.0
  F  F40  1  0.948  0.744  0.923  1.0
[/CIF]
.