The material described by Nb2(CrSi)3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(2), and two equivalent Si(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Cr(2), and four equivalent Cr(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), two equivalent Cr(2), and four equivalent Cr(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(2), two equivalent Cr(2), and four equivalent Cr(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), and four equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2(CrSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.264
_cell_length_b   7.264
_cell_length_c   4.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.140
_symmetry_Int_Tables_number   1
_cell_volume   219.581
_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  0.767  0.767  0.500  1.0
  Nb  Nb1  1  0.759  0.001  0.000  1.0
  Nb  Nb2  1  0.001  0.759  0.000  1.0
  Nb  Nb3  1  0.223  0.223  0.000  1.0
  Cr  Cr4  1  0.667  0.338  0.252  1.0
  Cr  Cr5  1  0.338  0.667  0.252  1.0
  Cr  Cr6  1  0.338  0.667  0.748  1.0
  Cr  Cr7  1  0.667  0.338  0.748  1.0
  Cr  Cr8  1  0.251  0.996  0.500  1.0
  Cr  Cr9  1  0.996  0.251  0.500  1.0
  Si  Si10  1  0.597  0.009  0.500  1.0
  Si  Si11  1  0.009  0.597  0.500  1.0
  Si  Si12  1  0.390  0.390  0.500  1.0
  Si  Si13  1  0.409  0.002  0.000  1.0
  Si  Si14  1  0.002  0.409  0.000  1.0
  Si  Si15  1  0.589  0.589  0.000  1.0
[/CIF]
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The material described by Nb2(CrSi)3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the third Nb site, Nb(3) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(2), and two equivalent Si(3) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 8-coordinate geometry to two equivalent Cr(1), one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(2), two equivalent Cr(2), and four equivalent Cr(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), two equivalent Cr(2), and four equivalent Cr(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(2), two equivalent Cr(2), and four equivalent Cr(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), and four equivalent Cr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2(CrSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.264
_cell_length_b   7.264
_cell_length_c   4.862
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.140
_symmetry_Int_Tables_number   1
_cell_volume   219.581
_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  0.767  0.767  0.500  1.0
  Nb  Nb1  1  0.759  0.001  0.000  1.0
  Nb  Nb2  1  0.001  0.759  0.000  1.0
  Nb  Nb3  1  0.223  0.223  0.000  1.0
  Cr  Cr4  1  0.667  0.338  0.252  1.0
  Cr  Cr5  1  0.338  0.667  0.252  1.0
  Cr  Cr6  1  0.338  0.667  0.748  1.0
  Cr  Cr7  1  0.667  0.338  0.748  1.0
  Cr  Cr8  1  0.251  0.996  0.500  1.0
  Cr  Cr9  1  0.996  0.251  0.500  1.0
  Si  Si10  1  0.597  0.009  0.500  1.0
  Si  Si11  1  0.009  0.597  0.500  1.0
  Si  Si12  1  0.390  0.390  0.500  1.0
  Si  Si13  1  0.409  0.002  0.000  1.0
  Si  Si14  1  0.002  0.409  0.000  1.0
  Si  Si15  1  0.589  0.589  0.000  1.0
[/CIF]
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