The compound described by Ca3GaAs3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Ga(1), one As(3), two equivalent As(1), and two equivalent As(2) atoms. In the second Ca site, Ca(2) is bonded to one As(3), two equivalent As(2), and three equivalent As(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third Ca site, Ca(3) is bonded to one As(1), two equivalent As(2), and three equivalent As(3) atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. Ga(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one As(1), one As(2), and two equivalent As(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded to one Ca(3), two equivalent Ca(1), three equivalent Ca(2), and one Ga(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Ga pentagonal bipyramids. In the second As site, As(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ga(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Ga pentagonal bipyramids. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), three equivalent Ca(3), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_Ca3GaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.201
_cell_length_b   12.214
_cell_length_c   13.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.839
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.750  0.228  0.216  1.0
  Ca  Ca1  1  0.250  0.772  0.784  1.0
  Ca  Ca2  1  0.750  0.728  0.284  1.0
  Ca  Ca3  1  0.250  0.272  0.716  1.0
  Ca  Ca4  1  0.750  0.937  0.109  1.0
  Ca  Ca5  1  0.250  0.063  0.891  1.0
  Ca  Ca6  1  0.750  0.437  0.391  1.0
  Ca  Ca7  1  0.250  0.563  0.609  1.0
  Ca  Ca8  1  0.750  0.148  0.501  1.0
  Ca  Ca9  1  0.250  0.852  0.499  1.0
  Ca  Ca10  1  0.750  0.648  0.999  1.0
  Ca  Ca11  1  0.250  0.352  0.001  1.0
  Ga  Ga12  1  0.750  0.936  0.702  1.0
  Ga  Ga13  1  0.250  0.064  0.298  1.0
  Ga  Ga14  1  0.750  0.436  0.798  1.0
  Ga  Ga15  1  0.250  0.564  0.202  1.0
  As  As16  1  0.750  0.893  0.886  1.0
  As  As17  1  0.250  0.107  0.114  1.0
  As  As18  1  0.750  0.393  0.614  1.0
  As  As19  1  0.250  0.607  0.386  1.0
  As  As20  1  0.750  0.750  0.622  1.0
  As  As21  1  0.250  0.250  0.378  1.0
  As  As22  1  0.750  0.250  0.878  1.0
  As  As23  1  0.250  0.750  0.122  1.0
  As  As24  1  0.750  0.459  0.150  1.0
  As  As25  1  0.250  0.541  0.850  1.0
  As  As26  1  0.750  0.959  0.350  1.0
  As  As27  1  0.250  0.041  0.650  1.0
[/CIF]
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The compound described by Ca3GaAs3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Ga(1), one As(3), two equivalent As(1), and two equivalent As(2) atoms. In the second Ca site, Ca(2) is bonded to one As(3), two equivalent As(2), and three equivalent As(1) atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the third Ca site, Ca(3) is bonded to one As(1), two equivalent As(2), and three equivalent As(3) atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. Ga(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), one As(1), one As(2), and two equivalent As(3) atoms. There are three inequivalent As sites. In the first As site, As(1) is bonded to one Ca(3), two equivalent Ca(1), three equivalent Ca(2), and one Ga(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Ga pentagonal bipyramids. In the second As site, As(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ga(1) atom to form a mixture of distorted edge, face, and corner-sharing AsCa6Ga pentagonal bipyramids. In the third As site, As(3) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), three equivalent Ca(3), and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_Ca3GaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.201
_cell_length_b   12.214
_cell_length_c   13.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.839
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.750  0.228  0.216  1.0
  Ca  Ca1  1  0.250  0.772  0.784  1.0
  Ca  Ca2  1  0.750  0.728  0.284  1.0
  Ca  Ca3  1  0.250  0.272  0.716  1.0
  Ca  Ca4  1  0.750  0.937  0.109  1.0
  Ca  Ca5  1  0.250  0.063  0.891  1.0
  Ca  Ca6  1  0.750  0.437  0.391  1.0
  Ca  Ca7  1  0.250  0.563  0.609  1.0
  Ca  Ca8  1  0.750  0.148  0.501  1.0
  Ca  Ca9  1  0.250  0.852  0.499  1.0
  Ca  Ca10  1  0.750  0.648  0.999  1.0
  Ca  Ca11  1  0.250  0.352  0.001  1.0
  Ga  Ga12  1  0.750  0.936  0.702  1.0
  Ga  Ga13  1  0.250  0.064  0.298  1.0
  Ga  Ga14  1  0.750  0.436  0.798  1.0
  Ga  Ga15  1  0.250  0.564  0.202  1.0
  As  As16  1  0.750  0.893  0.886  1.0
  As  As17  1  0.250  0.107  0.114  1.0
  As  As18  1  0.750  0.393  0.614  1.0
  As  As19  1  0.250  0.607  0.386  1.0
  As  As20  1  0.750  0.750  0.622  1.0
  As  As21  1  0.250  0.250  0.378  1.0
  As  As22  1  0.750  0.250  0.878  1.0
  As  As23  1  0.250  0.750  0.122  1.0
  As  As24  1  0.750  0.459  0.150  1.0
  As  As25  1  0.250  0.541  0.850  1.0
  As  As26  1  0.750  0.959  0.350  1.0
  As  As27  1  0.250  0.041  0.650  1.0
[/CIF]
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