The material described by La3SiN4F crystallizes in the orthorhombic Pnma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent N(3), three equivalent N(1), and two equivalent F(1) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one N(2), one N(3), four equivalent N(1), and two equivalent F(1) atoms. Si(1) is bonded in a tetrahedral geometry to one N(2), one N(3), and two equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to two equivalent La(2), three equivalent La(1), and one Si(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one La(2), four equivalent La(1), and one Si(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one La(2), four equivalent La(1), and one Si(1) atom. F(1) is bonded to two equivalent La(2) and four equivalent La(1) atoms to form distorted corner-sharing FLa6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. is represented by the CIF file [CIF]
data_La3SiN4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.893
_cell_length_b   7.735
_cell_length_c   9.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.301
_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
  La  La0  1  0.900  0.525  0.338  1.0
  La  La1  1  0.600  0.975  0.838  1.0
  La  La2  1  0.100  0.025  0.662  1.0
  La  La3  1  0.400  0.475  0.162  1.0
  La  La4  1  0.100  0.475  0.662  1.0
  La  La5  1  0.400  0.025  0.162  1.0
  La  La6  1  0.900  0.975  0.338  1.0
  La  La7  1  0.600  0.525  0.838  1.0
  La  La8  1  0.414  0.750  0.466  1.0
  La  La9  1  0.086  0.750  0.966  1.0
  La  La10  1  0.586  0.250  0.534  1.0
  La  La11  1  0.914  0.250  0.034  1.0
  Si  Si12  1  0.691  0.750  0.106  1.0
  Si  Si13  1  0.809  0.750  0.606  1.0
  Si  Si14  1  0.309  0.250  0.894  1.0
  Si  Si15  1  0.191  0.250  0.394  1.0
  N  N16  1  0.809  0.557  0.077  1.0
  N  N17  1  0.691  0.943  0.577  1.0
  N  N18  1  0.191  0.057  0.923  1.0
  N  N19  1  0.309  0.443  0.423  1.0
  N  N20  1  0.191  0.443  0.923  1.0
  N  N21  1  0.309  0.057  0.423  1.0
  N  N22  1  0.809  0.943  0.077  1.0
  N  N23  1  0.691  0.557  0.577  1.0
  N  N24  1  0.480  0.750  0.007  1.0
  N  N25  1  0.020  0.750  0.507  1.0
  N  N26  1  0.520  0.250  0.993  1.0
  N  N27  1  0.980  0.250  0.493  1.0
  N  N28  1  0.627  0.750  0.277  1.0
  N  N29  1  0.873  0.750  0.777  1.0
  N  N30  1  0.373  0.250  0.723  1.0
  N  N31  1  0.127  0.250  0.223  1.0
  F  F32  1  0.161  0.750  0.226  1.0
  F  F33  1  0.339  0.750  0.726  1.0
  F  F34  1  0.839  0.250  0.774  1.0
  F  F35  1  0.661  0.250  0.274  1.0
[/CIF]
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The material described by La3SiN4F crystallizes in the orthorhombic Pnma space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent N(3), three equivalent N(1), and two equivalent F(1) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one N(2), one N(3), four equivalent N(1), and two equivalent F(1) atoms. Si(1) is bonded in a tetrahedral geometry to one N(2), one N(3), and two equivalent N(1) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 1-coordinate geometry to two equivalent La(2), three equivalent La(1), and one Si(1) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one La(2), four equivalent La(1), and one Si(1) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one La(2), four equivalent La(1), and one Si(1) atom. F(1) is bonded to two equivalent La(2) and four equivalent La(1) atoms to form distorted corner-sharing FLa6 octahedra. The corner-sharing octahedral tilt angles range from 38-47°. is represented by the CIF file [CIF]
data_La3SiN4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.893
_cell_length_b   7.735
_cell_length_c   9.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.301
_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
  La  La0  1  0.900  0.525  0.338  1.0
  La  La1  1  0.600  0.975  0.838  1.0
  La  La2  1  0.100  0.025  0.662  1.0
  La  La3  1  0.400  0.475  0.162  1.0
  La  La4  1  0.100  0.475  0.662  1.0
  La  La5  1  0.400  0.025  0.162  1.0
  La  La6  1  0.900  0.975  0.338  1.0
  La  La7  1  0.600  0.525  0.838  1.0
  La  La8  1  0.414  0.750  0.466  1.0
  La  La9  1  0.086  0.750  0.966  1.0
  La  La10  1  0.586  0.250  0.534  1.0
  La  La11  1  0.914  0.250  0.034  1.0
  Si  Si12  1  0.691  0.750  0.106  1.0
  Si  Si13  1  0.809  0.750  0.606  1.0
  Si  Si14  1  0.309  0.250  0.894  1.0
  Si  Si15  1  0.191  0.250  0.394  1.0
  N  N16  1  0.809  0.557  0.077  1.0
  N  N17  1  0.691  0.943  0.577  1.0
  N  N18  1  0.191  0.057  0.923  1.0
  N  N19  1  0.309  0.443  0.423  1.0
  N  N20  1  0.191  0.443  0.923  1.0
  N  N21  1  0.309  0.057  0.423  1.0
  N  N22  1  0.809  0.943  0.077  1.0
  N  N23  1  0.691  0.557  0.577  1.0
  N  N24  1  0.480  0.750  0.007  1.0
  N  N25  1  0.020  0.750  0.507  1.0
  N  N26  1  0.520  0.250  0.993  1.0
  N  N27  1  0.980  0.250  0.493  1.0
  N  N28  1  0.627  0.750  0.277  1.0
  N  N29  1  0.873  0.750  0.777  1.0
  N  N30  1  0.373  0.250  0.723  1.0
  N  N31  1  0.127  0.250  0.223  1.0
  F  F32  1  0.161  0.750  0.226  1.0
  F  F33  1  0.339  0.750  0.726  1.0
  F  F34  1  0.839  0.250  0.774  1.0
  F  F35  1  0.661  0.250  0.274  1.0
[/CIF]
.