The compound described by CsMg6Ti crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form CsMg10Ti2 cuboctahedra that share corners with four equivalent Mg(4)Cs2Mg10 cuboctahedra, corners with six equivalent Cs(1)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(4)Cs2Mg10 cuboctahedra, faces with two equivalent Cs(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Cs2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ti2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Ti(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Cs2Mg10 cuboctahedra, faces with two equivalent Mg(4)Cs2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, and faces with six equivalent Cs(1)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Cs(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Ti(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Cs(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent Cs(1)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(4)Cs2Mg10 cuboctahedra, edges with two equivalent Cs(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Cs(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Cs2Mg10 cuboctahedra, and faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra. Ti(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_CsMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   5.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.209
_symmetry_Int_Tables_number   1
_cell_volume   216.005
_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
  Cs  Cs0  1  0.340  0.660  0.500  1.0
  Mg  Mg1  1  0.150  0.307  0.000  1.0
  Mg  Mg2  1  0.693  0.850  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.000  1.0
  Mg  Mg4  1  0.319  0.144  0.500  1.0
  Mg  Mg5  1  0.856  0.681  0.500  1.0
  Mg  Mg6  1  0.831  0.169  0.500  1.0
  Ti  Ti7  1  0.144  0.856  0.000  1.0
[/CIF]
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The compound described by CsMg6Ti crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form CsMg10Ti2 cuboctahedra that share corners with four equivalent Mg(4)Cs2Mg10 cuboctahedra, corners with six equivalent Cs(1)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(4)Cs2Mg10 cuboctahedra, faces with two equivalent Cs(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Cs2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ti2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and one Ti(1) atom. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Cs2Mg10 cuboctahedra, faces with two equivalent Mg(4)Cs2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra, and faces with six equivalent Cs(1)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Cs(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Ti(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Cs(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgCs2Mg10 cuboctahedra that share corners with four equivalent Cs(1)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(4)Cs2Mg10 cuboctahedra, edges with two equivalent Cs(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ti2 cuboctahedra, faces with two equivalent Cs(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Cs2Mg10 cuboctahedra, and faces with two equivalent Mg(2)Mg10Ti2 cuboctahedra. Ti(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(2), and four equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_CsMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   5.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.209
_symmetry_Int_Tables_number   1
_cell_volume   216.005
_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
  Cs  Cs0  1  0.340  0.660  0.500  1.0
  Mg  Mg1  1  0.150  0.307  0.000  1.0
  Mg  Mg2  1  0.693  0.850  0.000  1.0
  Mg  Mg3  1  0.667  0.333  0.000  1.0
  Mg  Mg4  1  0.319  0.144  0.500  1.0
  Mg  Mg5  1  0.856  0.681  0.500  1.0
  Mg  Mg6  1  0.831  0.169  0.500  1.0
  Ti  Ti7  1  0.144  0.856  0.000  1.0
[/CIF]
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