The compound described by Ba2(CaAl3)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent Ca(3), three equivalent Al(1), three equivalent Al(2), and three equivalent Al(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ca(2), one Al(2), three equivalent Al(1), and six equivalent Al(4) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to one Ca(3), three equivalent Ca(2), three equivalent Al(4), three equivalent Al(5), and six equivalent Al(3) atoms. In the second Ca site, Ca(2) is bonded in a 16-coordinate geometry to one Ba(2), three equivalent Ca(1), three equivalent Al(3), three equivalent Al(5), and six equivalent Al(4) atoms. In the third Ca site, Ca(3) is bonded in a 14-coordinate geometry to three equivalent Ba(1), one Ca(1), one Al(1), three equivalent Al(2), and six equivalent Al(3) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Ba(2), one Ca(3), and three equivalent Al(4) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one Ba(2), three equivalent Ba(1), three equivalent Ca(3), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded to one Ba(1), one Ca(2), two equivalent Ca(1), two equivalent Ca(3), one Al(2), one Al(5), and four equivalent Al(3) atoms to form distorted AlBaCa5Al6 cuboctahedra that share corners with two equivalent Al(5)Ca6Al6 cuboctahedra, corners with four equivalent Al(3)BaCa5Al6 cuboctahedra, edges with two equivalent Al(3)BaCa5Al6 cuboctahedra, faces with three equivalent Al(5)Ca6Al6 cuboctahedra, and faces with eight equivalent Al(3)BaCa5Al6 cuboctahedra. In the fourth Al site, Al(4) is bonded in a 11-coordinate geometry to two equivalent Ba(2), one Ca(1), two equivalent Ca(2), one Al(1), one Al(5), and four equivalent Al(4) atoms. In the fifth Al site, Al(5) is bonded to three equivalent Ca(1), three equivalent Ca(2), three equivalent Al(3), and three equivalent Al(4) atoms to form AlCa6Al6 cuboctahedra that share corners with six equivalent Al(3)BaCa5Al6 cuboctahedra, edges with six equivalent Al(5)Ca6Al6 cuboctahedra, and faces with nine equivalent Al(3)BaCa5Al6 cuboctahedra. is represented by the CIF file [CIF]
data_Ba2(CaAl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.380
_cell_length_b   12.380
_cell_length_c   12.380
_cell_angle_alpha   27.145
_cell_angle_beta   27.145
_cell_angle_gamma   27.145
_symmetry_Int_Tables_number   1
_cell_volume   348.463
_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
  Ba  Ba0  1  0.498  0.498  0.498  1.0
  Ba  Ba1  1  0.217  0.217  0.217  1.0
  Ca  Ca2  1  0.683  0.683  0.683  1.0
  Ca  Ca3  1  0.318  0.318  0.318  1.0
  Ca  Ca4  1  0.780  0.780  0.780  1.0
  Al  Al5  1  0.879  0.879  0.879  1.0
  Al  Al6  1  0.121  0.121  0.121  1.0
  Al  Al7  1  0.236  0.719  0.236  1.0
  Al  Al8  1  0.236  0.236  0.719  1.0
  Al  Al9  1  0.719  0.236  0.236  1.0
  Al  Al10  1  0.766  0.281  0.766  1.0
  Al  Al11  1  0.766  0.766  0.281  1.0
  Al  Al12  1  0.281  0.766  0.766  1.0
  Al  Al13  1  0.001  0.001  0.001  1.0
[/CIF]
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The compound described by Ba2(CaAl3)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to three equivalent Ca(3), three equivalent Al(1), three equivalent Al(2), and three equivalent Al(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ca(2), one Al(2), three equivalent Al(1), and six equivalent Al(4) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to one Ca(3), three equivalent Ca(2), three equivalent Al(4), three equivalent Al(5), and six equivalent Al(3) atoms. In the second Ca site, Ca(2) is bonded in a 16-coordinate geometry to one Ba(2), three equivalent Ca(1), three equivalent Al(3), three equivalent Al(5), and six equivalent Al(4) atoms. In the third Ca site, Ca(3) is bonded in a 14-coordinate geometry to three equivalent Ba(1), one Ca(1), one Al(1), three equivalent Al(2), and six equivalent Al(3) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Ba(2), one Ca(3), and three equivalent Al(4) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one Ba(2), three equivalent Ba(1), three equivalent Ca(3), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded to one Ba(1), one Ca(2), two equivalent Ca(1), two equivalent Ca(3), one Al(2), one Al(5), and four equivalent Al(3) atoms to form distorted AlBaCa5Al6 cuboctahedra that share corners with two equivalent Al(5)Ca6Al6 cuboctahedra, corners with four equivalent Al(3)BaCa5Al6 cuboctahedra, edges with two equivalent Al(3)BaCa5Al6 cuboctahedra, faces with three equivalent Al(5)Ca6Al6 cuboctahedra, and faces with eight equivalent Al(3)BaCa5Al6 cuboctahedra. In the fourth Al site, Al(4) is bonded in a 11-coordinate geometry to two equivalent Ba(2), one Ca(1), two equivalent Ca(2), one Al(1), one Al(5), and four equivalent Al(4) atoms. In the fifth Al site, Al(5) is bonded to three equivalent Ca(1), three equivalent Ca(2), three equivalent Al(3), and three equivalent Al(4) atoms to form AlCa6Al6 cuboctahedra that share corners with six equivalent Al(3)BaCa5Al6 cuboctahedra, edges with six equivalent Al(5)Ca6Al6 cuboctahedra, and faces with nine equivalent Al(3)BaCa5Al6 cuboctahedra. is represented by the CIF file [CIF]
data_Ba2(CaAl3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.380
_cell_length_b   12.380
_cell_length_c   12.380
_cell_angle_alpha   27.145
_cell_angle_beta   27.145
_cell_angle_gamma   27.145
_symmetry_Int_Tables_number   1
_cell_volume   348.463
_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
  Ba  Ba0  1  0.498  0.498  0.498  1.0
  Ba  Ba1  1  0.217  0.217  0.217  1.0
  Ca  Ca2  1  0.683  0.683  0.683  1.0
  Ca  Ca3  1  0.318  0.318  0.318  1.0
  Ca  Ca4  1  0.780  0.780  0.780  1.0
  Al  Al5  1  0.879  0.879  0.879  1.0
  Al  Al6  1  0.121  0.121  0.121  1.0
  Al  Al7  1  0.236  0.719  0.236  1.0
  Al  Al8  1  0.236  0.236  0.719  1.0
  Al  Al9  1  0.719  0.236  0.236  1.0
  Al  Al10  1  0.766  0.281  0.766  1.0
  Al  Al11  1  0.766  0.766  0.281  1.0
  Al  Al12  1  0.281  0.766  0.766  1.0
  Al  Al13  1  0.001  0.001  0.001  1.0
[/CIF]
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