The material described by Nb4CrSi3 crystallizes in the tetragonal I4/mcm space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Si(2) and four equivalent Si(1) atoms. Cr(1) is bonded in a 6-coordinate geometry to two equivalent Cr(1) and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Cr(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_Nb4CrSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.950
_cell_length_b   7.455
_cell_length_c   7.455
_cell_angle_alpha   83.673
_cell_angle_beta   70.611
_cell_angle_gamma   70.611
_symmetry_Int_Tables_number   1
_cell_volume   244.817
_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
  Nb  Nb0  1  0.221  0.699  0.860  1.0
  Nb  Nb1  1  0.779  0.301  0.140  1.0
  Nb  Nb2  1  0.279  0.140  0.301  1.0
  Nb  Nb3  1  0.721  0.860  0.699  1.0
  Nb  Nb4  1  0.081  0.140  0.699  1.0
  Nb  Nb5  1  0.919  0.860  0.301  1.0
  Nb  Nb6  1  0.581  0.699  0.140  1.0
  Nb  Nb7  1  0.419  0.301  0.860  1.0
  Cr  Cr8  1  0.750  0.500  0.500  1.0
  Cr  Cr9  1  0.250  0.500  0.500  1.0
  Si  Si10  1  0.654  0.192  0.500  1.0
  Si  Si11  1  0.346  0.808  0.500  1.0
  Si  Si12  1  0.846  0.500  0.808  1.0
  Si  Si13  1  0.154  0.500  0.192  1.0
  Si  Si14  1  0.250  0.000  0.000  1.0
  Si  Si15  1  0.750  0.000  0.000  1.0
[/CIF]
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The material described by Nb4CrSi3 crystallizes in the tetragonal I4/mcm space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent Si(2) and four equivalent Si(1) atoms. Cr(1) is bonded in a 6-coordinate geometry to two equivalent Cr(1) and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Cr(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_Nb4CrSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.950
_cell_length_b   7.455
_cell_length_c   7.455
_cell_angle_alpha   83.673
_cell_angle_beta   70.611
_cell_angle_gamma   70.611
_symmetry_Int_Tables_number   1
_cell_volume   244.817
_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
  Nb  Nb0  1  0.221  0.699  0.860  1.0
  Nb  Nb1  1  0.779  0.301  0.140  1.0
  Nb  Nb2  1  0.279  0.140  0.301  1.0
  Nb  Nb3  1  0.721  0.860  0.699  1.0
  Nb  Nb4  1  0.081  0.140  0.699  1.0
  Nb  Nb5  1  0.919  0.860  0.301  1.0
  Nb  Nb6  1  0.581  0.699  0.140  1.0
  Nb  Nb7  1  0.419  0.301  0.860  1.0
  Cr  Cr8  1  0.750  0.500  0.500  1.0
  Cr  Cr9  1  0.250  0.500  0.500  1.0
  Si  Si10  1  0.654  0.192  0.500  1.0
  Si  Si11  1  0.346  0.808  0.500  1.0
  Si  Si12  1  0.846  0.500  0.808  1.0
  Si  Si13  1  0.154  0.500  0.192  1.0
  Si  Si14  1  0.250  0.000  0.000  1.0
  Si  Si15  1  0.750  0.000  0.000  1.0
[/CIF]
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