The compound described by Li2Ca3N6 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(6) atoms to form distorted face-sharing LiN6 octahedra. In the second Li site, Li(2) is bonded to two equivalent N(1), two equivalent N(4), and two equivalent N(5) atoms to form distorted face-sharing LiN6 octahedra. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(3) and six equivalent N(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one N(3), one N(4), one N(5), two equivalent N(1), and three equivalent N(2) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one N(1), one N(2), one N(6), two equivalent N(3), and three equivalent N(4) atoms. There are six inequivalent N sites. In the first N site, N(4) is bonded in a 7-coordinate geometry to two equivalent Li(2), one Ca(3), three equivalent Ca(4), and one N(3) atom. In the second N site, N(5) is bonded in a 7-coordinate geometry to two equivalent Li(2), one Ca(3), three equivalent Ca(1), and one N(5) atom. In the third N site, N(6) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(4), three equivalent Ca(2), and one N(6) atom. In the fourth N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), one Ca(1), one Ca(4), two equivalent Ca(3), and one N(2) atom. In the fifth N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(4), three equivalent Ca(3), and one N(1) atom. In the sixth N site, N(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(2), one Ca(3), two equivalent Ca(4), and one N(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.869
_cell_length_b   8.064
_cell_length_c   8.171
_cell_angle_alpha   119.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.036
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.250  0.682  0.000  1.0
  Ca  Ca1  1  0.750  0.318  0.000  1.0
  Ca  Ca2  1  0.250  0.997  0.675  1.0
  Ca  Ca3  1  0.750  0.678  0.675  1.0
  Ca  Ca4  1  0.750  0.003  0.325  1.0
  Ca  Ca5  1  0.250  0.322  0.325  1.0
  Li  Li6  1  0.500  0.662  0.324  1.0
  Li  Li7  1  0.000  0.662  0.324  1.0
  Li  Li8  1  0.500  0.338  0.676  1.0
  Li  Li9  1  0.000  0.338  0.676  1.0
  N  N10  1  0.250  0.540  0.653  1.0
  N  N11  1  0.750  0.113  0.653  1.0
  N  N12  1  0.750  0.460  0.347  1.0
  N  N13  1  0.250  0.887  0.347  1.0
  N  N14  1  0.250  0.070  0.406  1.0
  N  N15  1  0.750  0.336  0.406  1.0
  N  N16  1  0.750  0.930  0.594  1.0
  N  N17  1  0.250  0.664  0.594  1.0
  N  N18  1  0.250  0.342  0.908  1.0
  N  N19  1  0.750  0.566  0.908  1.0
  N  N20  1  0.750  0.658  0.092  1.0
  N  N21  1  0.250  0.434  0.092  1.0
[/CIF]
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The compound described by Li2Ca3N6 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(6) atoms to form distorted face-sharing LiN6 octahedra. In the second Li site, Li(2) is bonded to two equivalent N(1), two equivalent N(4), and two equivalent N(5) atoms to form distorted face-sharing LiN6 octahedra. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent N(1) and six equivalent N(5) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(3) and six equivalent N(6) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one N(3), one N(4), one N(5), two equivalent N(1), and three equivalent N(2) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one N(1), one N(2), one N(6), two equivalent N(3), and three equivalent N(4) atoms. There are six inequivalent N sites. In the first N site, N(4) is bonded in a 7-coordinate geometry to two equivalent Li(2), one Ca(3), three equivalent Ca(4), and one N(3) atom. In the second N site, N(5) is bonded in a 7-coordinate geometry to two equivalent Li(2), one Ca(3), three equivalent Ca(1), and one N(5) atom. In the third N site, N(6) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(4), three equivalent Ca(2), and one N(6) atom. In the fourth N site, N(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), one Ca(1), one Ca(4), two equivalent Ca(3), and one N(2) atom. In the fifth N site, N(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(4), three equivalent Ca(3), and one N(1) atom. In the sixth N site, N(3) is bonded in a 7-coordinate geometry to two equivalent Li(1), one Ca(2), one Ca(3), two equivalent Ca(4), and one N(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ca3N6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.869
_cell_length_b   8.064
_cell_length_c   8.171
_cell_angle_alpha   119.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.036
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.250  0.682  0.000  1.0
  Ca  Ca1  1  0.750  0.318  0.000  1.0
  Ca  Ca2  1  0.250  0.997  0.675  1.0
  Ca  Ca3  1  0.750  0.678  0.675  1.0
  Ca  Ca4  1  0.750  0.003  0.325  1.0
  Ca  Ca5  1  0.250  0.322  0.325  1.0
  Li  Li6  1  0.500  0.662  0.324  1.0
  Li  Li7  1  0.000  0.662  0.324  1.0
  Li  Li8  1  0.500  0.338  0.676  1.0
  Li  Li9  1  0.000  0.338  0.676  1.0
  N  N10  1  0.250  0.540  0.653  1.0
  N  N11  1  0.750  0.113  0.653  1.0
  N  N12  1  0.750  0.460  0.347  1.0
  N  N13  1  0.250  0.887  0.347  1.0
  N  N14  1  0.250  0.070  0.406  1.0
  N  N15  1  0.750  0.336  0.406  1.0
  N  N16  1  0.750  0.930  0.594  1.0
  N  N17  1  0.250  0.664  0.594  1.0
  N  N18  1  0.250  0.342  0.908  1.0
  N  N19  1  0.750  0.566  0.908  1.0
  N  N20  1  0.750  0.658  0.092  1.0
  N  N21  1  0.250  0.434  0.092  1.0
[/CIF]
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