The compound described by LiSr4Mn2Cu3(SO)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one Cu(1), one S(1), one S(2), and one O(1) atom. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent S(3), two equivalent S(4), one O(1), one O(2), one O(3), and one O(4) atom. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to two equivalent S(3), two equivalent S(4), one O(1), one O(2), one O(3), and one O(4) atom. In the third Sr site, Sr(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), one O(2), one O(3), and one O(4) atom. In the fourth Sr site, Sr(4) is bonded in a 3-coordinate geometry to one S(1), one S(2), one O(2), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one S(3), one O(1), one O(2), one O(3), and one O(4) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one S(4), one O(1), one O(2), one O(3), and one O(4) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Li(1), one S(1), one S(2), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(1), one Sr(3), one Sr(4), one Cu(1), one Cu(2), and one Cu(3) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Sr(3), one Sr(4), one Cu(1), one Cu(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mn(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mn(2), one Cu(1), one Cu(2), and one Cu(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), one Sr(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mn(1), and one Mn(2) atom to form distorted face-sharing OSr4Mn2 octahedra. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mn(1), and one Mn(2) atom to form a mixture of edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF card [CIF]
data_Sr4LiMn2Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   5.991
_cell_length_c   8.961
_cell_angle_alpha   91.308
_cell_angle_beta   70.478
_cell_angle_gamma   93.923
_symmetry_Int_Tables_number   1
_cell_volume   302.438
_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
  Sr  Sr0  1  0.396  0.999  0.195  1.0
  Sr  Sr1  1  0.908  0.501  0.195  1.0
  Sr  Sr2  1  0.052  0.546  0.803  1.0
  Sr  Sr3  1  0.644  0.955  0.804  1.0
  Li  Li4  1  0.356  0.250  0.787  1.0
  Mn  Mn5  1  0.488  0.495  0.023  1.0
  Mn  Mn6  1  0.988  0.005  0.023  1.0
  Cu  Cu7  1  0.508  0.250  0.485  1.0
  Cu  Cu8  1  0.505  0.750  0.490  1.0
  Cu  Cu9  1  0.004  0.250  0.491  1.0
  S  S10  1  0.185  0.007  0.645  1.0
  S  S11  1  0.669  0.493  0.645  1.0
  S  S12  1  0.334  0.491  0.349  1.0
  S  S13  1  0.817  0.009  0.349  1.0
  O  O14  1  0.250  0.250  0.001  1.0
  O  O15  1  0.750  0.750  0.999  1.0
  O  O16  1  0.751  0.250  0.997  1.0
  O  O17  1  0.248  0.750  0.004  1.0
[/CIF]
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The compound described by LiSr4Mn2Cu3(SO)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to one Cu(1), one S(1), one S(2), and one O(1) atom. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent S(3), two equivalent S(4), one O(1), one O(2), one O(3), and one O(4) atom. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to two equivalent S(3), two equivalent S(4), one O(1), one O(2), one O(3), and one O(4) atom. In the third Sr site, Sr(3) is bonded in a 3-coordinate geometry to one S(1), one S(2), one O(2), one O(3), and one O(4) atom. In the fourth Sr site, Sr(4) is bonded in a 3-coordinate geometry to one S(1), one S(2), one O(2), one O(3), and one O(4) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one S(3), one O(1), one O(2), one O(3), and one O(4) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one S(4), one O(1), one O(2), one O(3), and one O(4) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Li(1), one S(1), one S(2), one S(3), and one S(4) atom. In the second Cu site, Cu(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted corner-sharing CuS4 tetrahedra. In the third Cu site, Cu(3) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form distorted corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(1), one Sr(3), one Sr(4), one Cu(1), one Cu(2), and one Cu(3) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Sr(3), one Sr(4), one Cu(1), one Cu(2), and one Cu(3) atom. In the third S site, S(3) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mn(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mn(2), one Cu(1), one Cu(2), and one Cu(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Sr(1), one Sr(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mn(1), and one Mn(2) atom to form distorted face-sharing OSr4Mn2 octahedra. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mn(1), and one Mn(2) atom to form a mixture of edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF card [CIF]
data_Sr4LiMn2Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   5.991
_cell_length_c   8.961
_cell_angle_alpha   91.308
_cell_angle_beta   70.478
_cell_angle_gamma   93.923
_symmetry_Int_Tables_number   1
_cell_volume   302.438
_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
  Sr  Sr0  1  0.396  0.999  0.195  1.0
  Sr  Sr1  1  0.908  0.501  0.195  1.0
  Sr  Sr2  1  0.052  0.546  0.803  1.0
  Sr  Sr3  1  0.644  0.955  0.804  1.0
  Li  Li4  1  0.356  0.250  0.787  1.0
  Mn  Mn5  1  0.488  0.495  0.023  1.0
  Mn  Mn6  1  0.988  0.005  0.023  1.0
  Cu  Cu7  1  0.508  0.250  0.485  1.0
  Cu  Cu8  1  0.505  0.750  0.490  1.0
  Cu  Cu9  1  0.004  0.250  0.491  1.0
  S  S10  1  0.185  0.007  0.645  1.0
  S  S11  1  0.669  0.493  0.645  1.0
  S  S12  1  0.334  0.491  0.349  1.0
  S  S13  1  0.817  0.009  0.349  1.0
  O  O14  1  0.250  0.250  0.001  1.0
  O  O15  1  0.750  0.750  0.999  1.0
  O  O16  1  0.751  0.250  0.997  1.0
  O  O17  1  0.248  0.750  0.004  1.0
[/CIF]
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