The compound described by Mg(BeAs)2 crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent As(1) atoms to form MgAs6 octahedra that share corners with twelve equivalent Be(1)As4 tetrahedra, edges with six equivalent Mg(1)As6 octahedra, and edges with six equivalent Be(1)As4 tetrahedra. Be(1) is bonded to four equivalent As(1) atoms to form BeAs4 tetrahedra that share corners with six equivalent Mg(1)As6 octahedra, corners with six equivalent Be(1)As4 tetrahedra, edges with three equivalent Mg(1)As6 octahedra, and edges with three equivalent Be(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-52°. As(1) is bonded to three equivalent Mg(1) and four equivalent Be(1) atoms to form a mixture of distorted corner and edge-sharing AsMg3Be4 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Mg(BeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.785
_cell_length_b   3.785
_cell_length_c   6.414
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   79.585
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Be  Be1  1  0.667  0.333  0.374  1.0
  Be  Be2  1  0.333  0.667  0.626  1.0
  As  As3  1  0.333  0.667  0.264  1.0
  As  As4  1  0.667  0.333  0.736  1.0
[/CIF]
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The compound described by Mg(BeAs)2 crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent As(1) atoms to form MgAs6 octahedra that share corners with twelve equivalent Be(1)As4 tetrahedra, edges with six equivalent Mg(1)As6 octahedra, and edges with six equivalent Be(1)As4 tetrahedra. Be(1) is bonded to four equivalent As(1) atoms to form BeAs4 tetrahedra that share corners with six equivalent Mg(1)As6 octahedra, corners with six equivalent Be(1)As4 tetrahedra, edges with three equivalent Mg(1)As6 octahedra, and edges with three equivalent Be(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-52°. As(1) is bonded to three equivalent Mg(1) and four equivalent Be(1) atoms to form a mixture of distorted corner and edge-sharing AsMg3Be4 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Mg(BeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.785
_cell_length_b   3.785
_cell_length_c   6.414
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   79.585
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Be  Be1  1  0.667  0.333  0.374  1.0
  Be  Be2  1  0.333  0.667  0.626  1.0
  As  As3  1  0.333  0.667  0.264  1.0
  As  As4  1  0.667  0.333  0.736  1.0
[/CIF]
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