The compound described by BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Ca(1), four equivalent Ru(2), and six equivalent Ru(1) atoms. Ca(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), four equivalent Ru(1), and six equivalent Ru(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to six equivalent Ba(1) and four equivalent Ca(1) atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent Ru(1)Ba6Ca4 tetrahedra, edges with twelve equivalent Ru(2)Ba4Ca6 tetrahedra, faces with four equivalent Ru(2)Ba4Ca6 tetrahedra, and faces with twelve equivalent Ru(1)Ba6Ca4 tetrahedra. In the second Ru site, Ru(2) is bonded to four equivalent Ba(1) and six equivalent Ca(1) atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent Ru(2)Ba4Ca6 tetrahedra, edges with twelve equivalent Ru(1)Ba6Ca4 tetrahedra, faces with four equivalent Ru(1)Ba6Ca4 tetrahedra, and faces with twelve equivalent Ru(2)Ba4Ca6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   4.996
_cell_length_c   4.996
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   88.171
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ru  Ru2  1  0.000  0.000  0.000  1.0
  Ru  Ru3  1  0.750  0.750  0.750  1.0
[/CIF]
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The compound described by BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Ca(1), four equivalent Ru(2), and six equivalent Ru(1) atoms. Ca(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), four equivalent Ru(1), and six equivalent Ru(2) atoms. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to six equivalent Ba(1) and four equivalent Ca(1) atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent Ru(1)Ba6Ca4 tetrahedra, edges with twelve equivalent Ru(2)Ba4Ca6 tetrahedra, faces with four equivalent Ru(2)Ba4Ca6 tetrahedra, and faces with twelve equivalent Ru(1)Ba6Ca4 tetrahedra. In the second Ru site, Ru(2) is bonded to four equivalent Ba(1) and six equivalent Ca(1) atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent Ru(2)Ba4Ca6 tetrahedra, edges with twelve equivalent Ru(1)Ba6Ca4 tetrahedra, faces with four equivalent Ru(1)Ba6Ca4 tetrahedra, and faces with twelve equivalent Ru(2)Ba4Ca6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   4.996
_cell_length_c   4.996
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   88.171
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.250  0.250  0.250  1.0
  Ru  Ru2  1  0.000  0.000  0.000  1.0
  Ru  Ru3  1  0.750  0.750  0.750  1.0
[/CIF]
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