The material described by KLaSi(CN2)4 crystallizes in the orthorhombic P2_12_12 space group. K(1) is bonded in a 10-coordinate geometry to four equivalent C(1), two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to two equivalent K(1), one N(1), and one N(3) atom. In the second C site, C(2) is bonded in a linear geometry to one N(2) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one K(1), one La(1), one Si(1), and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one K(1), one La(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one K(1), one La(1), and one C(1) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one La(1), one Si(1), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLaSi(CN2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.980
_cell_length_b   7.675
_cell_length_c   9.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   510.332
_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
  K  K0  1  0.922  0.000  0.000  1.0
  K  K1  1  0.078  0.500  0.500  1.0
  La  La2  1  0.259  0.000  0.500  1.0
  La  La3  1  0.741  0.500  0.000  1.0
  Si  Si4  1  0.752  0.000  0.500  1.0
  Si  Si5  1  0.248  0.500  0.000  1.0
  C  C6  1  0.873  0.786  0.700  1.0
  C  C7  1  0.364  0.672  0.771  1.0
  C  C8  1  0.364  0.328  0.229  1.0
  C  C9  1  0.127  0.714  0.200  1.0
  C  C10  1  0.127  0.286  0.800  1.0
  C  C11  1  0.873  0.214  0.300  1.0
  C  C12  1  0.636  0.828  0.271  1.0
  C  C13  1  0.636  0.172  0.729  1.0
  N  N14  1  0.912  0.135  0.413  1.0
  N  N15  1  0.672  0.240  0.839  1.0
  N  N16  1  0.672  0.760  0.161  1.0
  N  N17  1  0.156  0.791  0.308  1.0
  N  N18  1  0.328  0.260  0.339  1.0
  N  N19  1  0.328  0.740  0.661  1.0
  N  N20  1  0.088  0.635  0.087  1.0
  N  N21  1  0.156  0.209  0.692  1.0
  N  N22  1  0.593  0.100  0.613  1.0
  N  N23  1  0.844  0.291  0.192  1.0
  N  N24  1  0.844  0.709  0.808  1.0
  N  N25  1  0.088  0.365  0.913  1.0
  N  N26  1  0.407  0.400  0.113  1.0
  N  N27  1  0.593  0.900  0.387  1.0
  N  N28  1  0.407  0.600  0.887  1.0
  N  N29  1  0.912  0.865  0.587  1.0
[/CIF]
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The material described by KLaSi(CN2)4 crystallizes in the orthorhombic P2_12_12 space group. K(1) is bonded in a 10-coordinate geometry to four equivalent C(1), two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. Si(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(4) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to two equivalent K(1), one N(1), and one N(3) atom. In the second C site, C(2) is bonded in a linear geometry to one N(2) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one K(1), one La(1), one Si(1), and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one K(1), one La(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted T-shaped geometry to one K(1), one La(1), and one C(1) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one La(1), one Si(1), and one C(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLaSi(CN2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.980
_cell_length_b   7.675
_cell_length_c   9.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   510.332
_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
  K  K0  1  0.922  0.000  0.000  1.0
  K  K1  1  0.078  0.500  0.500  1.0
  La  La2  1  0.259  0.000  0.500  1.0
  La  La3  1  0.741  0.500  0.000  1.0
  Si  Si4  1  0.752  0.000  0.500  1.0
  Si  Si5  1  0.248  0.500  0.000  1.0
  C  C6  1  0.873  0.786  0.700  1.0
  C  C7  1  0.364  0.672  0.771  1.0
  C  C8  1  0.364  0.328  0.229  1.0
  C  C9  1  0.127  0.714  0.200  1.0
  C  C10  1  0.127  0.286  0.800  1.0
  C  C11  1  0.873  0.214  0.300  1.0
  C  C12  1  0.636  0.828  0.271  1.0
  C  C13  1  0.636  0.172  0.729  1.0
  N  N14  1  0.912  0.135  0.413  1.0
  N  N15  1  0.672  0.240  0.839  1.0
  N  N16  1  0.672  0.760  0.161  1.0
  N  N17  1  0.156  0.791  0.308  1.0
  N  N18  1  0.328  0.260  0.339  1.0
  N  N19  1  0.328  0.740  0.661  1.0
  N  N20  1  0.088  0.635  0.087  1.0
  N  N21  1  0.156  0.209  0.692  1.0
  N  N22  1  0.593  0.100  0.613  1.0
  N  N23  1  0.844  0.291  0.192  1.0
  N  N24  1  0.844  0.709  0.808  1.0
  N  N25  1  0.088  0.365  0.913  1.0
  N  N26  1  0.407  0.400  0.113  1.0
  N  N27  1  0.593  0.900  0.387  1.0
  N  N28  1  0.407  0.600  0.887  1.0
  N  N29  1  0.912  0.865  0.587  1.0
[/CIF]
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