The compound described by Cs4MgTi2(AgS2)4 crystallizes in the tetragonal P-42m space group. Cs(1) is bonded in a distorted body-centered cubic geometry to four equivalent S(1) and four equivalent S(2) atoms. Mg(1) is bonded to four equivalent S(1) atoms to form distorted MgS4 tetrahedra that share corners with four equivalent Ti(1)S4 tetrahedra and edges with four equivalent Ag(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent S(1) atoms to form TiS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra and edges with four equivalent Ag(1)S4 tetrahedra. In the second Ti site, Ti(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to four equivalent S(1) atoms to form distorted AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra, edges with two equivalent Mg(1)S4 tetrahedra, and edges with two equivalent Ti(1)S4 tetrahedra. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1), one Mg(1), one Ti(1), and two equivalent Ag(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to four equivalent Cs(1), one Ti(2), and two equivalent Ag(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4MgTi2(AgS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.080
_cell_length_b   6.080
_cell_length_c   14.303
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.671
_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  0.760  0.760  0.007  1.0
  Cs  Cs1  1  0.240  0.760  0.493  1.0
  Cs  Cs2  1  0.760  0.240  0.493  1.0
  Cs  Cs3  1  0.240  0.240  0.007  1.0
  Mg  Mg4  1  0.000  0.000  0.750  1.0
  Ti  Ti5  1  0.500  0.500  0.750  1.0
  Ti  Ti6  1  0.500  0.500  0.250  1.0
  Ag  Ag7  1  0.000  0.500  0.750  1.0
  Ag  Ag8  1  0.500  0.000  0.750  1.0
  Ag  Ag9  1  0.000  0.500  0.250  1.0
  Ag  Ag10  1  0.500  0.000  0.250  1.0
  S  S11  1  0.745  0.745  0.651  1.0
  S  S12  1  0.255  0.255  0.651  1.0
  S  S13  1  0.714  0.714  0.348  1.0
  S  S14  1  0.714  0.286  0.152  1.0
  S  S15  1  0.255  0.745  0.849  1.0
  S  S16  1  0.286  0.286  0.348  1.0
  S  S17  1  0.286  0.714  0.152  1.0
  S  S18  1  0.745  0.255  0.849  1.0
[/CIF]
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The compound described by Cs4MgTi2(AgS2)4 crystallizes in the tetragonal P-42m space group. Cs(1) is bonded in a distorted body-centered cubic geometry to four equivalent S(1) and four equivalent S(2) atoms. Mg(1) is bonded to four equivalent S(1) atoms to form distorted MgS4 tetrahedra that share corners with four equivalent Ti(1)S4 tetrahedra and edges with four equivalent Ag(1)S4 tetrahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent S(1) atoms to form TiS4 tetrahedra that share corners with four equivalent Mg(1)S4 tetrahedra and edges with four equivalent Ag(1)S4 tetrahedra. In the second Ti site, Ti(2) is bonded in a tetrahedral geometry to four equivalent S(2) atoms. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to four equivalent S(1) atoms to form distorted AgS4 tetrahedra that share corners with four equivalent Ag(1)S4 tetrahedra, edges with two equivalent Mg(1)S4 tetrahedra, and edges with two equivalent Ti(1)S4 tetrahedra. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1), one Mg(1), one Ti(1), and two equivalent Ag(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to four equivalent Cs(1), one Ti(2), and two equivalent Ag(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4MgTi2(AgS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.080
_cell_length_b   6.080
_cell_length_c   14.303
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.671
_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  0.760  0.760  0.007  1.0
  Cs  Cs1  1  0.240  0.760  0.493  1.0
  Cs  Cs2  1  0.760  0.240  0.493  1.0
  Cs  Cs3  1  0.240  0.240  0.007  1.0
  Mg  Mg4  1  0.000  0.000  0.750  1.0
  Ti  Ti5  1  0.500  0.500  0.750  1.0
  Ti  Ti6  1  0.500  0.500  0.250  1.0
  Ag  Ag7  1  0.000  0.500  0.750  1.0
  Ag  Ag8  1  0.500  0.000  0.750  1.0
  Ag  Ag9  1  0.000  0.500  0.250  1.0
  Ag  Ag10  1  0.500  0.000  0.250  1.0
  S  S11  1  0.745  0.745  0.651  1.0
  S  S12  1  0.255  0.255  0.651  1.0
  S  S13  1  0.714  0.714  0.348  1.0
  S  S14  1  0.714  0.286  0.152  1.0
  S  S15  1  0.255  0.745  0.849  1.0
  S  S16  1  0.286  0.286  0.348  1.0
  S  S17  1  0.286  0.714  0.152  1.0
  S  S18  1  0.745  0.255  0.849  1.0
[/CIF]
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