The material structure described by Na2CaPO4F crystallizes in the monoclinic Cm space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(12), one O(13), one O(14), one O(4), one F(1), and one F(5) atom to form distorted NaO4F2 octahedra that share  a cornercorner with one Na(1)O4F2 octahedra,  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ca(5)O4F2 octahedra,  an edgeedge with one Ca(2)O5F2 pentagonal bipyramid,  a faceface with one Na(1)O4F2 octahedra, and  a faceface with one Ca(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 77°. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(2), one O(6), one O(7), one F(1), and one F(2) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(15), one O(6), one O(8), one O(9), one F(2), and one F(3) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(3), one O(8), one F(3), and one F(4) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one F(4), and one F(5) atom. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(14), one O(5), two equivalent O(12), one F(1), and one F(5) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(5)O4F2 octahedra, corners with two equivalent Na(1)O4F2 octahedra, corners with three equivalent Ca(2)O5F2 pentagonal bipyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the second Ca site, Ca(2) is bonded to one O(2), two equivalent O(12), two equivalent O(6), one F(1), and one F(2) atom to form distorted CaO5F2 pentagonal bipyramids that share  a cornercorner with one Ca(3)O4F2 octahedra, corners with three equivalent Ca(1)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Na(1)O4F2 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-46°. In the third Ca site, Ca(3) is bonded to one O(15), one O(7), two equivalent O(8), one F(2), and one F(3) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(4)O4F2 octahedra,  a cornercorner with one Ca(2)O5F2 pentagonal bipyramid,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Ca site, Ca(4) is bonded to one O(3), one O(9), two equivalent O(10), one F(3), and one F(4) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(3)O4F2 octahedra,  a cornercorner with one Ca(5)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the fifth Ca site, Ca(5) is bonded to one O(1), one O(11), two equivalent O(4), one F(4), and one F(5) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one Ca(4)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), and two equivalent O(12) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(5)O4F2 octahedra, corners with two equivalent Ca(1)O4F2 octahedra, corners with four equivalent Na(1)O4F2 octahedra, and  an edgeedge with one Ca(2)O5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. In the second P site, P(2) is bonded to one O(2), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(4)O4F2 octahedra, corners with two equivalent Ca(3)O4F2 octahedra, and  a cornercorner with one Ca(2)O5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. In the third P site, P(3) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one Ca(4)O4F2 octahedra, corners with two equivalent Na(1)O4F2 octahedra, and corners with two equivalent Ca(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the fourth P site, P(4) is bonded to one O(14), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one Ca(3)O4F2 octahedra, corners with two equivalent Na(1)O4F2 octahedra, and corners with two equivalent Ca(2)O5F2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-57°. In the fifth P site, P(5) is bonded to one O(11), one O(15), and two equivalent O(10) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(3)O4F2 octahedra,  a cornercorner with one Ca(5)O4F2 octahedra, and corners with two equivalent Ca(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(5), one Ca(5), and one P(1) atom to form distorted ONa2CaP tetrahedra that share corners with three equivalent F(4)Na4Ca2 octahedra and corners with three equivalent F(5)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the second O site, O(2) is bonded to two equivalent Na(2), one Ca(2), and one P(2) atom to form distorted ONa2CaP tetrahedra that share corners with three equivalent F(1)Na4Ca2 octahedra and corners with three equivalent F(2)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 12-63°. In the third O site, O(3) is bonded to two equivalent Na(4), one Ca(4), and one P(3) atom to form ONa2CaP tetrahedra that share corners with three equivalent F(3)Na4Ca2 octahedra and corners with three equivalent F(4)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 9-62°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(5), one Ca(5), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(5), one Ca(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ca(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Ca(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Ca(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to two equivalent Na(3), one Ca(4), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(5), one Ca(4), and one P(5) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to two equivalent Na(4), one Ca(5), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Ca(1), one Ca(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ca(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded to two equivalent Na(3), one Ca(3), and one P(5) atom to form distorted ONa2CaP tetrahedra that share corners with three equivalent F(2)Na4Ca2 octahedra and corners with three equivalent F(3)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 11-64°. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1), two equivalent Na(2), one Ca(1), and one Ca(2) atom to form FNa4Ca2 octahedra that share corners with three equivalent F(5)Na4Ca2 octahedra, corners with three equivalent O(2)Na2CaP tetrahedra, and  a faceface with one F(2)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second F site, F(2) is bonded to two equivalent Na(2), two equivalent Na(3), one Ca(2), and one Ca(3) atom to form FNa4Ca2 octahedra that share corners with three equivalent O(15)Na2CaP tetrahedra, corners with three equivalent O(2)Na2CaP tetrahedra,  a faceface with one F(1)Na4Ca2 octahedra, and  a faceface with one F(3)Na4Ca2 octahedra. In the third F site, F(3) is bonded to two equivalent Na(3), two equivalent Na(4), one Ca(3), and one Ca(4) atom to form FNa4Ca2 octahedra that share corners with three equivalent O(15)Na2CaP tetrahedra, corners with three equivalent O(3)Na2CaP tetrahedra,  a faceface with one F(2)Na4Ca2 octahedra, and  a faceface with one F(4)Na4Ca2 octahedra. In the fourth F site, F(4) is bonded to two equivalent Na(4), two equivalent Na(5), one Ca(4), and one Ca(5) atom to form FNa4Ca2 octahedra that share corners with three equivalent O(1)Na2CaP tetrahedra, corners with three equivalent O(3)Na2CaP tetrahedra,  a faceface with one F(3)Na4Ca2 octahedra, and  a faceface with one F(5)Na4Ca2 octahedra. In the fifth F site, F(5) is bonded to two equivalent Na(1), two equivalent Na(5), one Ca(1), and one Ca(5) atom to form FNa4Ca2 octahedra that share corners with three equivalent F(1)Na4Ca2 octahedra, corners with three equivalent O(1)Na2CaP tetrahedra, and  a faceface with one F(4)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2CaPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.149
_cell_length_b   7.149
_cell_length_c   14.295
_cell_angle_alpha   74.711
_cell_angle_beta   74.711
_cell_angle_gamma   59.313
_symmetry_Int_Tables_number   1
_cell_volume   598.677
_cell_formula_units_Z   5
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  0.581  0.047  0.795  1.0
  Na  Na1  1  0.047  0.581  0.795  1.0
  Na  Na2  1  0.801  0.290  0.594  1.0
  Na  Na3  1  0.290  0.801  0.594  1.0
  Na  Na4  1  0.706  0.212  0.388  1.0
  Na  Na5  1  0.212  0.706  0.388  1.0
  Na  Na6  1  0.929  0.433  0.190  1.0
  Na  Na7  1  0.433  0.929  0.190  1.0
  Na  Na8  1  0.843  0.345  0.993  1.0
  Na  Na9  1  0.345  0.843  0.993  1.0
  Ca  Ca10  1  0.582  0.582  0.794  1.0
  Ca  Ca11  1  0.309  0.309  0.596  1.0
  Ca  Ca12  1  0.686  0.686  0.391  1.0
  Ca  Ca13  1  0.450  0.450  0.191  1.0
  Ca  Ca14  1  0.826  0.826  0.991  1.0
  P  P15  1  0.065  0.065  0.798  1.0
  P  P16  1  0.204  0.204  0.402  1.0
  P  P17  1  0.339  0.339  0.002  1.0
  P  P18  1  0.800  0.800  0.588  1.0
  P  P19  1  0.928  0.928  0.200  1.0
  O  O20  1  0.028  0.028  0.913  1.0
  O  O21  1  0.173  0.173  0.517  1.0
  O  O22  1  0.305  0.305  0.117  1.0
  O  O23  1  0.471  0.110  0.967  1.0
  O  O24  1  0.470  0.470  0.959  1.0
  O  O25  1  0.110  0.471  0.967  1.0
  O  O26  1  0.688  0.053  0.552  1.0
  O  O27  1  0.693  0.693  0.552  1.0
  O  O28  1  0.053  0.688  0.552  1.0
  O  O29  1  0.974  0.334  0.368  1.0
  O  O30  1  0.335  0.335  0.357  1.0
  O  O31  1  0.334  0.974  0.368  1.0
  O  O32  1  0.821  0.181  0.165  1.0
  O  O33  1  0.181  0.821  0.165  1.0
  O  O34  1  0.827  0.827  0.155  1.0
  O  O35  1  0.962  0.317  0.756  1.0
  O  O36  1  0.317  0.962  0.756  1.0
  O  O37  1  0.959  0.959  0.762  1.0
  O  O38  1  0.764  0.764  0.700  1.0
  O  O39  1  0.881  0.881  0.315  1.0
  F  F40  1  0.428  0.428  0.718  1.0
  F  F41  1  0.497  0.497  0.498  1.0
  F  F42  1  0.572  0.572  0.289  1.0
  F  F43  1  0.637  0.637  0.088  1.0
  F  F44  1  0.703  0.703  0.892  1.0
[/CIF]
.
The material structure described by Na2CaPO4F crystallizes in the monoclinic Cm space group. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(12), one O(13), one O(14), one O(4), one F(1), and one F(5) atom to form distorted NaO4F2 octahedra that share  a cornercorner with one Na(1)O4F2 octahedra,  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ca(5)O4F2 octahedra,  an edgeedge with one Ca(2)O5F2 pentagonal bipyramid,  a faceface with one Na(1)O4F2 octahedra, and  a faceface with one Ca(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 77°. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(2), one O(6), one O(7), one F(1), and one F(2) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(15), one O(6), one O(8), one O(9), one F(2), and one F(3) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(3), one O(8), one F(3), and one F(4) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(4), one O(5), one F(4), and one F(5) atom. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(14), one O(5), two equivalent O(12), one F(1), and one F(5) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(5)O4F2 octahedra, corners with two equivalent Na(1)O4F2 octahedra, corners with three equivalent Ca(2)O5F2 pentagonal bipyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and faces with two equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the second Ca site, Ca(2) is bonded to one O(2), two equivalent O(12), two equivalent O(6), one F(1), and one F(2) atom to form distorted CaO5F2 pentagonal bipyramids that share  a cornercorner with one Ca(3)O4F2 octahedra, corners with three equivalent Ca(1)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, edges with two equivalent Na(1)O4F2 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-46°. In the third Ca site, Ca(3) is bonded to one O(15), one O(7), two equivalent O(8), one F(2), and one F(3) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(4)O4F2 octahedra,  a cornercorner with one Ca(2)O5F2 pentagonal bipyramid,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Ca site, Ca(4) is bonded to one O(3), one O(9), two equivalent O(10), one F(3), and one F(4) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(3)O4F2 octahedra,  a cornercorner with one Ca(5)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the fifth Ca site, Ca(5) is bonded to one O(1), one O(11), two equivalent O(4), one F(4), and one F(5) atom to form distorted CaO4F2 octahedra that share  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one Ca(4)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Na(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), and two equivalent O(12) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(5)O4F2 octahedra, corners with two equivalent Ca(1)O4F2 octahedra, corners with four equivalent Na(1)O4F2 octahedra, and  an edgeedge with one Ca(2)O5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 53-65°. In the second P site, P(2) is bonded to one O(2), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(4)O4F2 octahedra, corners with two equivalent Ca(3)O4F2 octahedra, and  a cornercorner with one Ca(2)O5F2 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. In the third P site, P(3) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one Ca(4)O4F2 octahedra, corners with two equivalent Na(1)O4F2 octahedra, and corners with two equivalent Ca(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the fourth P site, P(4) is bonded to one O(14), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(1)O4F2 octahedra,  a cornercorner with one Ca(3)O4F2 octahedra, corners with two equivalent Na(1)O4F2 octahedra, and corners with two equivalent Ca(2)O5F2 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 52-57°. In the fifth P site, P(5) is bonded to one O(11), one O(15), and two equivalent O(10) atoms to form PO4 tetrahedra that share  a cornercorner with one Ca(3)O4F2 octahedra,  a cornercorner with one Ca(5)O4F2 octahedra, and corners with two equivalent Ca(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(5), one Ca(5), and one P(1) atom to form distorted ONa2CaP tetrahedra that share corners with three equivalent F(4)Na4Ca2 octahedra and corners with three equivalent F(5)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 7-62°. In the second O site, O(2) is bonded to two equivalent Na(2), one Ca(2), and one P(2) atom to form distorted ONa2CaP tetrahedra that share corners with three equivalent F(1)Na4Ca2 octahedra and corners with three equivalent F(2)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 12-63°. In the third O site, O(3) is bonded to two equivalent Na(4), one Ca(4), and one P(3) atom to form ONa2CaP tetrahedra that share corners with three equivalent F(3)Na4Ca2 octahedra and corners with three equivalent F(4)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 9-62°. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(5), one Ca(5), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(5), one Ca(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ca(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(2), one Ca(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Ca(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to two equivalent Na(3), one Ca(4), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(5), one Ca(4), and one P(5) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to two equivalent Na(4), one Ca(5), and one P(5) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Ca(1), one Ca(2), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ca(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded to two equivalent Na(3), one Ca(3), and one P(5) atom to form distorted ONa2CaP tetrahedra that share corners with three equivalent F(2)Na4Ca2 octahedra and corners with three equivalent F(3)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 11-64°. There are five inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Na(1), two equivalent Na(2), one Ca(1), and one Ca(2) atom to form FNa4Ca2 octahedra that share corners with three equivalent F(5)Na4Ca2 octahedra, corners with three equivalent O(2)Na2CaP tetrahedra, and  a faceface with one F(2)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second F site, F(2) is bonded to two equivalent Na(2), two equivalent Na(3), one Ca(2), and one Ca(3) atom to form FNa4Ca2 octahedra that share corners with three equivalent O(15)Na2CaP tetrahedra, corners with three equivalent O(2)Na2CaP tetrahedra,  a faceface with one F(1)Na4Ca2 octahedra, and  a faceface with one F(3)Na4Ca2 octahedra. In the third F site, F(3) is bonded to two equivalent Na(3), two equivalent Na(4), one Ca(3), and one Ca(4) atom to form FNa4Ca2 octahedra that share corners with three equivalent O(15)Na2CaP tetrahedra, corners with three equivalent O(3)Na2CaP tetrahedra,  a faceface with one F(2)Na4Ca2 octahedra, and  a faceface with one F(4)Na4Ca2 octahedra. In the fourth F site, F(4) is bonded to two equivalent Na(4), two equivalent Na(5), one Ca(4), and one Ca(5) atom to form FNa4Ca2 octahedra that share corners with three equivalent O(1)Na2CaP tetrahedra, corners with three equivalent O(3)Na2CaP tetrahedra,  a faceface with one F(3)Na4Ca2 octahedra, and  a faceface with one F(5)Na4Ca2 octahedra. In the fifth F site, F(5) is bonded to two equivalent Na(1), two equivalent Na(5), one Ca(1), and one Ca(5) atom to form FNa4Ca2 octahedra that share corners with three equivalent F(1)Na4Ca2 octahedra, corners with three equivalent O(1)Na2CaP tetrahedra, and  a faceface with one F(4)Na4Ca2 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2CaPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.149
_cell_length_b   7.149
_cell_length_c   14.295
_cell_angle_alpha   74.711
_cell_angle_beta   74.711
_cell_angle_gamma   59.313
_symmetry_Int_Tables_number   1
_cell_volume   598.677
_cell_formula_units_Z   5
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  0.581  0.047  0.795  1.0
  Na  Na1  1  0.047  0.581  0.795  1.0
  Na  Na2  1  0.801  0.290  0.594  1.0
  Na  Na3  1  0.290  0.801  0.594  1.0
  Na  Na4  1  0.706  0.212  0.388  1.0
  Na  Na5  1  0.212  0.706  0.388  1.0
  Na  Na6  1  0.929  0.433  0.190  1.0
  Na  Na7  1  0.433  0.929  0.190  1.0
  Na  Na8  1  0.843  0.345  0.993  1.0
  Na  Na9  1  0.345  0.843  0.993  1.0
  Ca  Ca10  1  0.582  0.582  0.794  1.0
  Ca  Ca11  1  0.309  0.309  0.596  1.0
  Ca  Ca12  1  0.686  0.686  0.391  1.0
  Ca  Ca13  1  0.450  0.450  0.191  1.0
  Ca  Ca14  1  0.826  0.826  0.991  1.0
  P  P15  1  0.065  0.065  0.798  1.0
  P  P16  1  0.204  0.204  0.402  1.0
  P  P17  1  0.339  0.339  0.002  1.0
  P  P18  1  0.800  0.800  0.588  1.0
  P  P19  1  0.928  0.928  0.200  1.0
  O  O20  1  0.028  0.028  0.913  1.0
  O  O21  1  0.173  0.173  0.517  1.0
  O  O22  1  0.305  0.305  0.117  1.0
  O  O23  1  0.471  0.110  0.967  1.0
  O  O24  1  0.470  0.470  0.959  1.0
  O  O25  1  0.110  0.471  0.967  1.0
  O  O26  1  0.688  0.053  0.552  1.0
  O  O27  1  0.693  0.693  0.552  1.0
  O  O28  1  0.053  0.688  0.552  1.0
  O  O29  1  0.974  0.334  0.368  1.0
  O  O30  1  0.335  0.335  0.357  1.0
  O  O31  1  0.334  0.974  0.368  1.0
  O  O32  1  0.821  0.181  0.165  1.0
  O  O33  1  0.181  0.821  0.165  1.0
  O  O34  1  0.827  0.827  0.155  1.0
  O  O35  1  0.962  0.317  0.756  1.0
  O  O36  1  0.317  0.962  0.756  1.0
  O  O37  1  0.959  0.959  0.762  1.0
  O  O38  1  0.764  0.764  0.700  1.0
  O  O39  1  0.881  0.881  0.315  1.0
  F  F40  1  0.428  0.428  0.718  1.0
  F  F41  1  0.497  0.497  0.498  1.0
  F  F42  1  0.572  0.572  0.289  1.0
  F  F43  1  0.637  0.637  0.088  1.0
  F  F44  1  0.703  0.703  0.892  1.0
[/CIF]
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