The material 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 10-coordinate geometry to one O(10), one O(13), one O(16), one O(3), one O(6), one O(7), one F(12), one F(6), 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(15), one O(4), one O(5), one O(9), one F(10), one F(11), one F(5), one F(6), and one F(8) atom. Mg(1) is bonded to one O(11), one O(13), one O(5), one O(7), one F(3), and one F(5) atom to form distorted MgO4F2 pentagonal pyramids that share  a cornercorner with one P(3)O3F tetrahedra,  an edgeedge with one P(6)O2F2 tetrahedra, and  an edgeedge with one P(4)O3F tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(15), one O(5), one F(1), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(12), one O(16), one O(2), one O(6), one F(2), and one F(4) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(2)O3F tetrahedra, and  a cornercorner with one P(3)O3F tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(7), one O(8), one F(3), and one F(4) atom. 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(2)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, and  a cornercorner with one P(4)O3F tetrahedra. The corner-sharing octahedral tilt angles are 38°. 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(2)O4F2 octahedra and  a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. 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(2)O4F2 octahedra and  a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. 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(2)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Mg(1)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 45-46°. 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(4)O4F2 octahedra and  an edgeedge with one Mg(1)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. 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(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. 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  an edgeedge with one Mg(1)O4F2 pentagonal pyramid. 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 bent 150 degrees 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 4-coordinate geometry to one K(2), one Mg(1), one Fe(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), one Fe(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to 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 2-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 distorted single-bond geometry to one Mg(1), 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 2-coordinate geometry to one K(1), one Mg(1), one Fe(3), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one K(2), one Fe(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one K(1), one Fe(2), 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 bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted L-shaped geometry to one K(2), one Mg(1), and one P(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one K(1), one K(2), and one P(3) atom. In the seventh F site, F(7) is bonded in a single-bond 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 linear 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 K(2) and one P(6) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to one K(1) and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2MgFe4P6(O4F3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.474
_cell_length_b   7.936
_cell_length_c   10.796
_cell_angle_alpha   100.315
_cell_angle_beta   108.815
_cell_angle_gamma   90.638
_symmetry_Int_Tables_number   1
_cell_volume   594.687
_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  0.782  0.092  0.773  1.0
  K  K1  1  0.230  0.948  0.220  1.0
  Mg  Mg2  1  0.634  0.219  0.081  1.0
  Fe  Fe3  1  0.676  0.325  0.364  1.0
  Fe  Fe4  1  0.336  0.674  0.658  1.0
  Fe  Fe5  1  0.481  0.523  0.987  1.0
  Fe  Fe6  1  0.006  0.998  0.508  1.0
  P  P7  1  0.656  0.730  0.502  1.0
  P  P8  1  0.335  0.278  0.496  1.0
  P  P9  1  0.303  0.059  0.819  1.0
  P  P10  1  0.706  0.916  0.189  1.0
  P  P11  1  0.048  0.595  0.828  1.0
  P  P12  1  0.970  0.393  0.153  1.0
  O  O13  1  0.729  0.572  0.442  1.0
  O  O14  1  0.259  0.445  0.544  1.0
  O  O15  1  0.802  0.885  0.555  1.0
  O  O16  1  0.199  0.119  0.461  1.0
  O  O17  1  0.594  0.076  0.209  1.0
  O  O18  1  0.413  0.909  0.782  1.0
  O  O19  1  0.441  0.212  0.903  1.0
  O  O20  1  0.581  0.758  0.112  1.0
  O  O21  1  0.880  0.899  0.304  1.0
  O  O22  1  0.134  0.100  0.708  1.0
  O  O23  1  0.911  0.320  0.253  1.0
  O  O24  1  0.106  0.657  0.723  1.0
  O  O25  1  0.809  0.383  0.022  1.0
  O  O26  1  0.190  0.546  0.946  1.0
  O  O27  1  0.418  0.279  0.386  1.0
  O  O28  1  0.561  0.711  0.605  1.0
  F  F29  1  0.848  0.193  0.494  1.0
  F  F30  1  0.165  0.797  0.523  1.0
  F  F31  1  0.525  0.414  0.153  1.0
  F  F32  1  0.485  0.571  0.813  1.0
  F  F33  1  0.794  0.981  0.077  1.0
  F  F34  1  0.209  0.005  0.924  1.0
  F  F35  1  0.888  0.446  0.760  1.0
  F  F36  1  0.069  0.578  0.208  1.0
  F  F37  1  0.506  0.246  0.624  1.0
  F  F38  1  0.491  0.786  0.381  1.0
  F  F39  1  0.135  0.294  0.122  1.0
  F  F40  1  0.927  0.735  0.880  1.0
[/CIF]
.
The material 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 10-coordinate geometry to one O(10), one O(13), one O(16), one O(3), one O(6), one O(7), one F(12), one F(6), 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(15), one O(4), one O(5), one O(9), one F(10), one F(11), one F(5), one F(6), and one F(8) atom. Mg(1) is bonded to one O(11), one O(13), one O(5), one O(7), one F(3), and one F(5) atom to form distorted MgO4F2 pentagonal pyramids that share  a cornercorner with one P(3)O3F tetrahedra,  an edgeedge with one P(6)O2F2 tetrahedra, and  an edgeedge with one P(4)O3F tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(15), one O(5), one F(1), and one F(3) atom. In the second Fe site, Fe(2) is bonded to one O(12), one O(16), one O(2), one O(6), one F(2), and one F(4) atom to form FeO4F2 octahedra that share  a cornercorner with one Fe(4)O4F2 octahedra,  a cornercorner with one P(5)O2F2 tetrahedra,  a cornercorner with one P(1)O3F tetrahedra,  a cornercorner with one P(2)O3F tetrahedra, and  a cornercorner with one P(3)O3F tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(7), one O(8), one F(3), and one F(4) atom. 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(2)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, and  a cornercorner with one P(4)O3F tetrahedra. The corner-sharing octahedral tilt angles are 38°. 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(2)O4F2 octahedra and  a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 27-40°. 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(2)O4F2 octahedra and  a cornercorner with one Fe(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. 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(2)O4F2 octahedra,  a cornercorner with one Fe(4)O4F2 octahedra, and  a cornercorner with one Mg(1)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 45-46°. 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(4)O4F2 octahedra and  an edgeedge with one Mg(1)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. 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(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. 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  an edgeedge with one Mg(1)O4F2 pentagonal pyramid. 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 bent 150 degrees 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 4-coordinate geometry to one K(2), one Mg(1), one Fe(1), and one P(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Mg(1), one Fe(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to 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 2-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 distorted single-bond geometry to one Mg(1), 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 2-coordinate geometry to one K(1), one Mg(1), one Fe(3), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one K(2), one Fe(1), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one K(1), one Fe(2), 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 bent 150 degrees geometry to one Fe(2) and one Fe(4) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one Fe(3) atom. In the fifth F site, F(5) is bonded in a distorted L-shaped geometry to one K(2), one Mg(1), and one P(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one K(1), one K(2), and one P(3) atom. In the seventh F site, F(7) is bonded in a single-bond 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 linear 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 K(2) and one P(6) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to one K(1) and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2MgFe4P6(O4F3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.474
_cell_length_b   7.936
_cell_length_c   10.796
_cell_angle_alpha   100.315
_cell_angle_beta   108.815
_cell_angle_gamma   90.638
_symmetry_Int_Tables_number   1
_cell_volume   594.687
_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  0.782  0.092  0.773  1.0
  K  K1  1  0.230  0.948  0.220  1.0
  Mg  Mg2  1  0.634  0.219  0.081  1.0
  Fe  Fe3  1  0.676  0.325  0.364  1.0
  Fe  Fe4  1  0.336  0.674  0.658  1.0
  Fe  Fe5  1  0.481  0.523  0.987  1.0
  Fe  Fe6  1  0.006  0.998  0.508  1.0
  P  P7  1  0.656  0.730  0.502  1.0
  P  P8  1  0.335  0.278  0.496  1.0
  P  P9  1  0.303  0.059  0.819  1.0
  P  P10  1  0.706  0.916  0.189  1.0
  P  P11  1  0.048  0.595  0.828  1.0
  P  P12  1  0.970  0.393  0.153  1.0
  O  O13  1  0.729  0.572  0.442  1.0
  O  O14  1  0.259  0.445  0.544  1.0
  O  O15  1  0.802  0.885  0.555  1.0
  O  O16  1  0.199  0.119  0.461  1.0
  O  O17  1  0.594  0.076  0.209  1.0
  O  O18  1  0.413  0.909  0.782  1.0
  O  O19  1  0.441  0.212  0.903  1.0
  O  O20  1  0.581  0.758  0.112  1.0
  O  O21  1  0.880  0.899  0.304  1.0
  O  O22  1  0.134  0.100  0.708  1.0
  O  O23  1  0.911  0.320  0.253  1.0
  O  O24  1  0.106  0.657  0.723  1.0
  O  O25  1  0.809  0.383  0.022  1.0
  O  O26  1  0.190  0.546  0.946  1.0
  O  O27  1  0.418  0.279  0.386  1.0
  O  O28  1  0.561  0.711  0.605  1.0
  F  F29  1  0.848  0.193  0.494  1.0
  F  F30  1  0.165  0.797  0.523  1.0
  F  F31  1  0.525  0.414  0.153  1.0
  F  F32  1  0.485  0.571  0.813  1.0
  F  F33  1  0.794  0.981  0.077  1.0
  F  F34  1  0.209  0.005  0.924  1.0
  F  F35  1  0.888  0.446  0.760  1.0
  F  F36  1  0.069  0.578  0.208  1.0
  F  F37  1  0.506  0.246  0.624  1.0
  F  F38  1  0.491  0.786  0.381  1.0
  F  F39  1  0.135  0.294  0.122  1.0
  F  F40  1  0.927  0.735  0.880  1.0
[/CIF]
.