The compound described by W3AlC4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(4) atoms. In the second W site, W(2) is bonded to two equivalent C(2) and four equivalent C(1) atoms to form a mixture of distorted edge, face, and corner-sharing WC6 pentagonal pyramids. In the third W site, W(3) is bonded in a 6-coordinate geometry to two equivalent C(3) and four equivalent C(2) atoms. Al(1) is bonded in a 6-coordinate geometry to two equivalent C(4) and four equivalent C(3) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to two equivalent W(1) and four equivalent W(2) atoms to form distorted CW6 pentagonal pyramids that share corners with four equivalent C(4)Al2W4 pentagonal pyramids, corners with four equivalent C(1)W6 pentagonal pyramids, corners with four equivalent C(2)W6 pentagonal pyramids, edges with two equivalent C(4)Al2W4 pentagonal pyramids, edges with two equivalent C(1)W6 pentagonal pyramids, edges with two equivalent C(2)W6 pentagonal pyramids, and faces with two equivalent C(1)W6 pentagonal pyramids. In the second C site, C(2) is bonded to two equivalent W(2) and four equivalent W(3) atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the third C site, C(3) is bonded in a 6-coordinate geometry to two equivalent W(3) and four equivalent Al(1) atoms. In the fourth C site, C(4) is bonded to four equivalent W(1) and two equivalent Al(1) atoms to form distorted CAl2W4 pentagonal pyramids that share corners with four equivalent C(4)Al2W4 pentagonal pyramids, corners with four equivalent C(1)W6 pentagonal pyramids, edges with two equivalent C(4)Al2W4 pentagonal pyramids, edges with two equivalent C(1)W6 pentagonal pyramids, and faces with two equivalent C(4)Al2W4 pentagonal pyramids. is represented by the CIF card [CIF]
data_AlW3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.832
_cell_length_b   2.947
_cell_length_c   10.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   84.633
_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
  Al  Al0  1  0.000  0.000  0.739  1.0
  W  W1  1  0.000  0.500  0.002  1.0
  W  W2  1  0.000  0.000  0.251  1.0
  W  W3  1  0.000  0.500  0.502  1.0
  C  C4  1  0.500  0.500  0.168  1.0
  C  C5  1  0.500  0.000  0.418  1.0
  C  C6  1  0.500  0.500  0.662  1.0
  C  C7  1  0.500  0.000  0.926  1.0
[/CIF]
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The compound described by W3AlC4 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to two equivalent C(1) and four equivalent C(4) atoms. In the second W site, W(2) is bonded to two equivalent C(2) and four equivalent C(1) atoms to form a mixture of distorted edge, face, and corner-sharing WC6 pentagonal pyramids. In the third W site, W(3) is bonded in a 6-coordinate geometry to two equivalent C(3) and four equivalent C(2) atoms. Al(1) is bonded in a 6-coordinate geometry to two equivalent C(4) and four equivalent C(3) atoms. There are four inequivalent C sites. In the first C site, C(1) is bonded to two equivalent W(1) and four equivalent W(2) atoms to form distorted CW6 pentagonal pyramids that share corners with four equivalent C(4)Al2W4 pentagonal pyramids, corners with four equivalent C(1)W6 pentagonal pyramids, corners with four equivalent C(2)W6 pentagonal pyramids, edges with two equivalent C(4)Al2W4 pentagonal pyramids, edges with two equivalent C(1)W6 pentagonal pyramids, edges with two equivalent C(2)W6 pentagonal pyramids, and faces with two equivalent C(1)W6 pentagonal pyramids. In the second C site, C(2) is bonded to two equivalent W(2) and four equivalent W(3) atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the third C site, C(3) is bonded in a 6-coordinate geometry to two equivalent W(3) and four equivalent Al(1) atoms. In the fourth C site, C(4) is bonded to four equivalent W(1) and two equivalent Al(1) atoms to form distorted CAl2W4 pentagonal pyramids that share corners with four equivalent C(4)Al2W4 pentagonal pyramids, corners with four equivalent C(1)W6 pentagonal pyramids, edges with two equivalent C(4)Al2W4 pentagonal pyramids, edges with two equivalent C(1)W6 pentagonal pyramids, and faces with two equivalent C(4)Al2W4 pentagonal pyramids. is represented by the CIF card [CIF]
data_AlW3C4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.832
_cell_length_b   2.947
_cell_length_c   10.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   84.633
_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
  Al  Al0  1  0.000  0.000  0.739  1.0
  W  W1  1  0.000  0.500  0.002  1.0
  W  W2  1  0.000  0.000  0.251  1.0
  W  W3  1  0.000  0.500  0.502  1.0
  C  C4  1  0.500  0.500  0.168  1.0
  C  C5  1  0.500  0.000  0.418  1.0
  C  C6  1  0.500  0.500  0.662  1.0
  C  C7  1  0.500  0.000  0.926  1.0
[/CIF]
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