The material described by Ti3Cr9Si4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to one Cr(4), one Cr(5), two equivalent Cr(1), two equivalent Cr(7), four equivalent Cr(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Cr(4), one Cr(5), four equivalent Cr(3), two equivalent Si(2), and two equivalent Si(3) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(6), one Si(1), one Si(2), and two equivalent Si(3) atoms. There are seven inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(5), two equivalent Cr(7), one Si(1), one Si(2), and two equivalent Si(4) atoms. In the second Cr site, Cr(2) is bonded in a 14-coordinate geometry to one Ti(3), two equivalent Ti(1), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(2), two equivalent Cr(4), one Si(3), one Si(4), and two equivalent Si(1) atoms. In the third Cr site, Cr(3) is bonded in a 14-coordinate geometry to one Ti(3), two equivalent Ti(2), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(3), two equivalent Cr(5), one Si(3), one Si(4), and two equivalent Si(2) atoms. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(2), four equivalent Cr(2), two equivalent Si(1), and two equivalent Si(3) atoms. In the fifth Cr site, Cr(5) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(2), two equivalent Cr(1), two equivalent Cr(7), four equivalent Cr(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the sixth Cr site, Cr(6) is bonded in a 6-coordinate geometry to two equivalent Ti(3), two equivalent Cr(2), two equivalent Cr(3), one Si(1), one Si(2), and two equivalent Si(3) atoms. In the seventh Cr site, Cr(7) is bonded in a 14-coordinate geometry to two equivalent Ti(1), two equivalent Cr(1), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(5), one Si(1), one Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one Ti(3), two equivalent Ti(1), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(4), and four equivalent Cr(2) atoms to form SiTi3Cr9 cuboctahedra that share edges with two equivalent Si(2)Ti3Cr9 cuboctahedra, edges with four equivalent Si(1)Ti3Cr9 cuboctahedra, faces with four equivalent Si(4)Ti2Cr10 cuboctahedra, and faces with four equivalent Si(3)Ti4Cr8 cuboctahedra. In the second Si site, Si(2) is bonded to one Ti(3), two equivalent Ti(2), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(5), and four equivalent Cr(3) atoms to form SiTi3Cr9 cuboctahedra that share edges with two equivalent Si(1)Ti3Cr9 cuboctahedra, edges with four equivalent Si(2)Ti3Cr9 cuboctahedra, faces with four equivalent Si(4)Ti2Cr10 cuboctahedra, and faces with four equivalent Si(3)Ti4Cr8 cuboctahedra. In the third Si site, Si(3) is bonded to two equivalent Ti(2), two equivalent Ti(3), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(4), and two equivalent Cr(6) atoms to form SiTi4Cr8 cuboctahedra that share edges with two equivalent Si(4)Ti2Cr10 cuboctahedra, edges with four equivalent Si(3)Ti4Cr8 cuboctahedra, faces with four equivalent Si(1)Ti3Cr9 cuboctahedra, and faces with four equivalent Si(2)Ti3Cr9 cuboctahedra. In the fourth Si site, Si(4) is bonded to two equivalent Ti(1), two equivalent Cr(1), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(5), and two equivalent Cr(7) atoms to form SiTi2Cr10 cuboctahedra that share edges with two equivalent Si(3)Ti4Cr8 cuboctahedra, edges with four equivalent Si(4)Ti2Cr10 cuboctahedra, faces with four equivalent Si(1)Ti3Cr9 cuboctahedra, and faces with four equivalent Si(2)Ti3Cr9 cuboctahedra. is represented by the CIF file [CIF]
data_Ti3Cr9Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.638
_cell_length_b   4.621
_cell_length_c   9.205
_cell_angle_alpha   89.990
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.294
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.000  0.500  0.377  1.0
  Ti  Ti1  1  0.000  0.503  0.872  1.0
  Ti  Ti2  1  0.500  0.248  0.001  1.0
  Cr  Cr3  1  0.500  0.244  0.500  1.0
  Cr  Cr4  1  0.747  0.999  0.252  1.0
  Cr  Cr5  1  0.747  1.000  0.747  1.0
  Cr  Cr6  1  0.000  0.502  0.127  1.0
  Cr  Cr7  1  0.000  0.499  0.623  1.0
  Cr  Cr8  1  0.500  0.752  0.001  1.0
  Cr  Cr9  1  0.500  0.755  0.500  1.0
  Cr  Cr10  1  0.253  0.999  0.252  1.0
  Cr  Cr11  1  0.253  1.000  0.747  1.0
  Si  Si12  1  0.500  0.502  0.252  1.0
  Si  Si13  1  0.500  0.501  0.745  1.0
  Si  Si14  1  0.000  0.996  0.002  1.0
  Si  Si15  1  0.000  0.000  0.502  1.0
[/CIF]
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The material described by Ti3Cr9Si4 crystallizes in the monoclinic Pm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to one Cr(4), one Cr(5), two equivalent Cr(1), two equivalent Cr(7), four equivalent Cr(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Cr(4), one Cr(5), four equivalent Cr(3), two equivalent Si(2), and two equivalent Si(3) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(6), one Si(1), one Si(2), and two equivalent Si(3) atoms. There are seven inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 14-coordinate geometry to two equivalent Ti(1), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(5), two equivalent Cr(7), one Si(1), one Si(2), and two equivalent Si(4) atoms. In the second Cr site, Cr(2) is bonded in a 14-coordinate geometry to one Ti(3), two equivalent Ti(1), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(2), two equivalent Cr(4), one Si(3), one Si(4), and two equivalent Si(1) atoms. In the third Cr site, Cr(3) is bonded in a 14-coordinate geometry to one Ti(3), two equivalent Ti(2), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(3), two equivalent Cr(5), one Si(3), one Si(4), and two equivalent Si(2) atoms. In the fourth Cr site, Cr(4) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(2), four equivalent Cr(2), two equivalent Si(1), and two equivalent Si(3) atoms. In the fifth Cr site, Cr(5) is bonded in a 6-coordinate geometry to one Ti(1), one Ti(2), two equivalent Cr(1), two equivalent Cr(7), four equivalent Cr(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the sixth Cr site, Cr(6) is bonded in a 6-coordinate geometry to two equivalent Ti(3), two equivalent Cr(2), two equivalent Cr(3), one Si(1), one Si(2), and two equivalent Si(3) atoms. In the seventh Cr site, Cr(7) is bonded in a 14-coordinate geometry to two equivalent Ti(1), two equivalent Cr(1), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(5), one Si(1), one Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one Ti(3), two equivalent Ti(1), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(4), and four equivalent Cr(2) atoms to form SiTi3Cr9 cuboctahedra that share edges with two equivalent Si(2)Ti3Cr9 cuboctahedra, edges with four equivalent Si(1)Ti3Cr9 cuboctahedra, faces with four equivalent Si(4)Ti2Cr10 cuboctahedra, and faces with four equivalent Si(3)Ti4Cr8 cuboctahedra. In the second Si site, Si(2) is bonded to one Ti(3), two equivalent Ti(2), one Cr(1), one Cr(6), one Cr(7), two equivalent Cr(5), and four equivalent Cr(3) atoms to form SiTi3Cr9 cuboctahedra that share edges with two equivalent Si(1)Ti3Cr9 cuboctahedra, edges with four equivalent Si(2)Ti3Cr9 cuboctahedra, faces with four equivalent Si(4)Ti2Cr10 cuboctahedra, and faces with four equivalent Si(3)Ti4Cr8 cuboctahedra. In the third Si site, Si(3) is bonded to two equivalent Ti(2), two equivalent Ti(3), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(4), and two equivalent Cr(6) atoms to form SiTi4Cr8 cuboctahedra that share edges with two equivalent Si(4)Ti2Cr10 cuboctahedra, edges with four equivalent Si(3)Ti4Cr8 cuboctahedra, faces with four equivalent Si(1)Ti3Cr9 cuboctahedra, and faces with four equivalent Si(2)Ti3Cr9 cuboctahedra. In the fourth Si site, Si(4) is bonded to two equivalent Ti(1), two equivalent Cr(1), two equivalent Cr(2), two equivalent Cr(3), two equivalent Cr(5), and two equivalent Cr(7) atoms to form SiTi2Cr10 cuboctahedra that share edges with two equivalent Si(3)Ti4Cr8 cuboctahedra, edges with four equivalent Si(4)Ti2Cr10 cuboctahedra, faces with four equivalent Si(1)Ti3Cr9 cuboctahedra, and faces with four equivalent Si(2)Ti3Cr9 cuboctahedra. is represented by the CIF file [CIF]
data_Ti3Cr9Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.638
_cell_length_b   4.621
_cell_length_c   9.205
_cell_angle_alpha   89.990
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   197.294
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.000  0.500  0.377  1.0
  Ti  Ti1  1  0.000  0.503  0.872  1.0
  Ti  Ti2  1  0.500  0.248  0.001  1.0
  Cr  Cr3  1  0.500  0.244  0.500  1.0
  Cr  Cr4  1  0.747  0.999  0.252  1.0
  Cr  Cr5  1  0.747  1.000  0.747  1.0
  Cr  Cr6  1  0.000  0.502  0.127  1.0
  Cr  Cr7  1  0.000  0.499  0.623  1.0
  Cr  Cr8  1  0.500  0.752  0.001  1.0
  Cr  Cr9  1  0.500  0.755  0.500  1.0
  Cr  Cr10  1  0.253  0.999  0.252  1.0
  Cr  Cr11  1  0.253  1.000  0.747  1.0
  Si  Si12  1  0.500  0.502  0.252  1.0
  Si  Si13  1  0.500  0.501  0.745  1.0
  Si  Si14  1  0.000  0.996  0.002  1.0
  Si  Si15  1  0.000  0.000  0.502  1.0
[/CIF]
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