The material described by Ca3Ga2P4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form distorted CaP6 octahedra that share corners with four equivalent Ga(1)P4 tetrahedra, edges with two equivalent Ca(2)P6 octahedra, and edges with four equivalent Ga(1)P4 tetrahedra. Ga(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form distorted GaP4 tetrahedra that share corners with two equivalent Ca(2)P6 octahedra, corners with two equivalent Ga(1)P4 tetrahedra, edges with two equivalent Ca(2)P6 octahedra, and  an edgeedge with one Ga(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-59°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Ca(2), four equivalent Ca(1), and two equivalent Ga(1) atoms to form distorted PCa5Ga2 pentagonal bipyramids that share corners with two equivalent P(1)Ca5Ga2 pentagonal bipyramids, corners with four equivalent P(2)Ca4Ga2 pentagonal pyramids, edges with five equivalent P(1)Ca5Ga2 pentagonal bipyramids, edges with six equivalent P(2)Ca4Ga2 pentagonal pyramids, and  a faceface with one P(1)Ca5Ga2 pentagonal bipyramid. In the second P site, P(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ga(1) atoms to form distorted PCa4Ga2 pentagonal pyramids that share corners with four equivalent P(1)Ca5Ga2 pentagonal bipyramids, corners with two equivalent P(2)Ca4Ga2 pentagonal pyramids, edges with six equivalent P(1)Ca5Ga2 pentagonal bipyramids, and edges with four equivalent P(2)Ca4Ga2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ca3(GaP2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.014
_cell_length_b   8.014
_cell_length_c   6.447
_cell_angle_alpha   89.202
_cell_angle_beta   89.202
_cell_angle_gamma   75.921
_symmetry_Int_Tables_number   1
_cell_volume   401.593
_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
  Ca  Ca0  1  0.995  0.248  0.026  1.0
  Ca  Ca1  1  0.752  0.005  0.474  1.0
  Ca  Ca2  1  0.005  0.752  0.974  1.0
  Ca  Ca3  1  0.248  0.995  0.526  1.0
  Ca  Ca4  1  0.601  0.399  0.750  1.0
  Ca  Ca5  1  0.399  0.601  0.250  1.0
  Ga  Ga6  1  0.176  0.419  0.592  1.0
  Ga  Ga7  1  0.581  0.824  0.908  1.0
  Ga  Ga8  1  0.824  0.581  0.408  1.0
  Ga  Ga9  1  0.419  0.176  0.092  1.0
  P  P10  1  0.942  0.286  0.522  1.0
  P  P11  1  0.714  0.058  0.978  1.0
  P  P12  1  0.058  0.714  0.478  1.0
  P  P13  1  0.286  0.942  0.022  1.0
  P  P14  1  0.258  0.434  0.938  1.0
  P  P15  1  0.566  0.742  0.562  1.0
  P  P16  1  0.742  0.566  0.062  1.0
  P  P17  1  0.434  0.258  0.438  1.0
[/CIF]
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The material described by Ca3Ga2P4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent P(2) and four equivalent P(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent P(1) and four equivalent P(2) atoms to form distorted CaP6 octahedra that share corners with four equivalent Ga(1)P4 tetrahedra, edges with two equivalent Ca(2)P6 octahedra, and edges with four equivalent Ga(1)P4 tetrahedra. Ga(1) is bonded to two equivalent P(1) and two equivalent P(2) atoms to form distorted GaP4 tetrahedra that share corners with two equivalent Ca(2)P6 octahedra, corners with two equivalent Ga(1)P4 tetrahedra, edges with two equivalent Ca(2)P6 octahedra, and  an edgeedge with one Ga(1)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-59°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one Ca(2), four equivalent Ca(1), and two equivalent Ga(1) atoms to form distorted PCa5Ga2 pentagonal bipyramids that share corners with two equivalent P(1)Ca5Ga2 pentagonal bipyramids, corners with four equivalent P(2)Ca4Ga2 pentagonal pyramids, edges with five equivalent P(1)Ca5Ga2 pentagonal bipyramids, edges with six equivalent P(2)Ca4Ga2 pentagonal pyramids, and  a faceface with one P(1)Ca5Ga2 pentagonal bipyramid. In the second P site, P(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ga(1) atoms to form distorted PCa4Ga2 pentagonal pyramids that share corners with four equivalent P(1)Ca5Ga2 pentagonal bipyramids, corners with two equivalent P(2)Ca4Ga2 pentagonal pyramids, edges with six equivalent P(1)Ca5Ga2 pentagonal bipyramids, and edges with four equivalent P(2)Ca4Ga2 pentagonal pyramids. is represented by the CIF file [CIF]
data_Ca3(GaP2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.014
_cell_length_b   8.014
_cell_length_c   6.447
_cell_angle_alpha   89.202
_cell_angle_beta   89.202
_cell_angle_gamma   75.921
_symmetry_Int_Tables_number   1
_cell_volume   401.593
_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
  Ca  Ca0  1  0.995  0.248  0.026  1.0
  Ca  Ca1  1  0.752  0.005  0.474  1.0
  Ca  Ca2  1  0.005  0.752  0.974  1.0
  Ca  Ca3  1  0.248  0.995  0.526  1.0
  Ca  Ca4  1  0.601  0.399  0.750  1.0
  Ca  Ca5  1  0.399  0.601  0.250  1.0
  Ga  Ga6  1  0.176  0.419  0.592  1.0
  Ga  Ga7  1  0.581  0.824  0.908  1.0
  Ga  Ga8  1  0.824  0.581  0.408  1.0
  Ga  Ga9  1  0.419  0.176  0.092  1.0
  P  P10  1  0.942  0.286  0.522  1.0
  P  P11  1  0.714  0.058  0.978  1.0
  P  P12  1  0.058  0.714  0.478  1.0
  P  P13  1  0.286  0.942  0.022  1.0
  P  P14  1  0.258  0.434  0.938  1.0
  P  P15  1  0.566  0.742  0.562  1.0
  P  P16  1  0.742  0.566  0.062  1.0
  P  P17  1  0.434  0.258  0.438  1.0
[/CIF]
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