The compound described by LiCa3Si2N5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 150 degrees geometry to two equivalent N(2) and two equivalent N(5) atoms. In the second Li site, Li(2) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(4), two equivalent N(5), and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), and three equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(2), one N(4), and four equivalent N(3) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(2), one N(3), one N(4), and one N(5) atom to form corner-sharing SiN4 tetrahedra. In the second Si site, Si(2) is bonded to one N(2), one N(5), and two equivalent N(1) atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Ca(1), one Si(1), and one Si(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), and two equivalent Si(2) atoms. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Ca(2), one Ca(3), one Si(1), and one Si(2) atom. In the fourth N site, N(3) is bonded in a 7-coordinate geometry to one Li(2), one Ca(2), four equivalent Ca(3), and one Si(1) atom. In the fifth N site, N(4) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing NCa5Si octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF card [CIF]
data_LiCa3Si2N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.581
_cell_length_b   10.581
_cell_length_c   10.420
_cell_angle_alpha   89.741
_cell_angle_beta   89.741
_cell_angle_gamma   151.653
_symmetry_Int_Tables_number   1
_cell_volume   553.878
_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
  Li  Li0  1  0.845  0.155  0.250  1.0
  Li  Li1  1  0.155  0.845  0.750  1.0
  Li  Li2  1  0.372  0.628  0.250  1.0
  Li  Li3  1  0.628  0.372  0.750  1.0
  Ca  Ca4  1  0.969  0.539  0.146  1.0
  Ca  Ca5  1  0.461  0.031  0.354  1.0
  Ca  Ca6  1  0.031  0.461  0.854  1.0
  Ca  Ca7  1  0.539  0.969  0.646  1.0
  Ca  Ca8  1  0.837  0.657  0.355  1.0
  Ca  Ca9  1  0.343  0.163  0.145  1.0
  Ca  Ca10  1  0.163  0.343  0.645  1.0
  Ca  Ca11  1  0.657  0.837  0.855  1.0
  Ca  Ca12  1  0.230  0.268  0.368  1.0
  Ca  Ca13  1  0.732  0.770  0.132  1.0
  Ca  Ca14  1  0.770  0.732  0.632  1.0
  Ca  Ca15  1  0.268  0.230  0.868  1.0
  Si  Si16  1  0.901  0.692  0.962  1.0
  Si  Si17  1  0.308  0.099  0.538  1.0
  Si  Si18  1  0.099  0.308  0.038  1.0
  Si  Si19  1  0.692  0.901  0.462  1.0
  Si  Si20  1  0.494  0.887  0.048  1.0
  Si  Si21  1  0.113  0.506  0.452  1.0
  Si  Si22  1  0.506  0.113  0.952  1.0
  Si  Si23  1  0.887  0.494  0.548  1.0
  N  N24  1  0.954  0.502  0.383  1.0
  N  N25  1  0.498  0.046  0.117  1.0
  N  N26  1  0.046  0.498  0.617  1.0
  N  N27  1  0.502  0.954  0.883  1.0
  N  N28  1  0.254  0.998  0.923  1.0
  N  N29  1  0.002  0.746  0.577  1.0
  N  N30  1  0.746  0.002  0.077  1.0
  N  N31  1  0.998  0.254  0.423  1.0
  N  N32  1  0.234  0.300  0.123  1.0
  N  N33  1  0.700  0.766  0.377  1.0
  N  N34  1  0.766  0.700  0.877  1.0
  N  N35  1  0.300  0.234  0.623  1.0
  N  N36  1  0.862  0.667  0.130  1.0
  N  N37  1  0.333  0.138  0.370  1.0
  N  N38  1  0.138  0.333  0.870  1.0
  N  N39  1  0.667  0.862  0.630  1.0
  N  N40  1  0.195  0.548  0.088  1.0
  N  N41  1  0.452  0.805  0.412  1.0
  N  N42  1  0.805  0.452  0.912  1.0
  N  N43  1  0.548  0.195  0.588  1.0
[/CIF]
.
The compound described by LiCa3Si2N5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 150 degrees geometry to two equivalent N(2) and two equivalent N(5) atoms. In the second Li site, Li(2) is bonded in a distorted bent 120 degrees geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one N(4), two equivalent N(5), and three equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), and three equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one N(2), one N(4), and four equivalent N(3) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one N(2), one N(3), one N(4), and one N(5) atom to form corner-sharing SiN4 tetrahedra. In the second Si site, Si(2) is bonded to one N(2), one N(5), and two equivalent N(1) atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Ca(1), one Si(1), and one Si(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), three equivalent Ca(1), and two equivalent Si(2) atoms. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Ca(2), one Ca(3), one Si(1), and one Si(2) atom. In the fourth N site, N(3) is bonded in a 7-coordinate geometry to one Li(2), one Ca(2), four equivalent Ca(3), and one Si(1) atom. In the fifth N site, N(4) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing NCa5Si octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF card [CIF]
data_LiCa3Si2N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.581
_cell_length_b   10.581
_cell_length_c   10.420
_cell_angle_alpha   89.741
_cell_angle_beta   89.741
_cell_angle_gamma   151.653
_symmetry_Int_Tables_number   1
_cell_volume   553.878
_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
  Li  Li0  1  0.845  0.155  0.250  1.0
  Li  Li1  1  0.155  0.845  0.750  1.0
  Li  Li2  1  0.372  0.628  0.250  1.0
  Li  Li3  1  0.628  0.372  0.750  1.0
  Ca  Ca4  1  0.969  0.539  0.146  1.0
  Ca  Ca5  1  0.461  0.031  0.354  1.0
  Ca  Ca6  1  0.031  0.461  0.854  1.0
  Ca  Ca7  1  0.539  0.969  0.646  1.0
  Ca  Ca8  1  0.837  0.657  0.355  1.0
  Ca  Ca9  1  0.343  0.163  0.145  1.0
  Ca  Ca10  1  0.163  0.343  0.645  1.0
  Ca  Ca11  1  0.657  0.837  0.855  1.0
  Ca  Ca12  1  0.230  0.268  0.368  1.0
  Ca  Ca13  1  0.732  0.770  0.132  1.0
  Ca  Ca14  1  0.770  0.732  0.632  1.0
  Ca  Ca15  1  0.268  0.230  0.868  1.0
  Si  Si16  1  0.901  0.692  0.962  1.0
  Si  Si17  1  0.308  0.099  0.538  1.0
  Si  Si18  1  0.099  0.308  0.038  1.0
  Si  Si19  1  0.692  0.901  0.462  1.0
  Si  Si20  1  0.494  0.887  0.048  1.0
  Si  Si21  1  0.113  0.506  0.452  1.0
  Si  Si22  1  0.506  0.113  0.952  1.0
  Si  Si23  1  0.887  0.494  0.548  1.0
  N  N24  1  0.954  0.502  0.383  1.0
  N  N25  1  0.498  0.046  0.117  1.0
  N  N26  1  0.046  0.498  0.617  1.0
  N  N27  1  0.502  0.954  0.883  1.0
  N  N28  1  0.254  0.998  0.923  1.0
  N  N29  1  0.002  0.746  0.577  1.0
  N  N30  1  0.746  0.002  0.077  1.0
  N  N31  1  0.998  0.254  0.423  1.0
  N  N32  1  0.234  0.300  0.123  1.0
  N  N33  1  0.700  0.766  0.377  1.0
  N  N34  1  0.766  0.700  0.877  1.0
  N  N35  1  0.300  0.234  0.623  1.0
  N  N36  1  0.862  0.667  0.130  1.0
  N  N37  1  0.333  0.138  0.370  1.0
  N  N38  1  0.138  0.333  0.870  1.0
  N  N39  1  0.667  0.862  0.630  1.0
  N  N40  1  0.195  0.548  0.088  1.0
  N  N41  1  0.452  0.805  0.412  1.0
  N  N42  1  0.805  0.452  0.912  1.0
  N  N43  1  0.548  0.195  0.588  1.0
[/CIF]
.