The material structure described by CsLi3Br4 crystallizes in the orthorhombic Pmc2_1 space group. Cs(1) is bonded to one Br(3), two equivalent Br(1), and four equivalent Br(4) atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent Cs(1)Br7 pentagonal bipyramids, corners with four equivalent Li(1)Br4 tetrahedra, corners with two equivalent Li(2)Br5 trigonal bipyramids, corners with two equivalent Li(3)Br5 trigonal bipyramids, edges with two equivalent Cs(1)Br7 pentagonal bipyramids, edges with two equivalent Li(1)Br4 tetrahedra,  an edgeedge with one Li(3)Br5 trigonal bipyramid, edges with two equivalent Li(2)Br5 trigonal bipyramids, and faces with two equivalent Cs(1)Br7 pentagonal bipyramids. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Br(2), one Br(4), and two equivalent Br(1) atoms to form LiBr4 tetrahedra that share corners with four equivalent Cs(1)Br7 pentagonal bipyramids, corners with two equivalent Li(1)Br4 tetrahedra,  a cornercorner with one Li(2)Br5 trigonal bipyramid, corners with four equivalent Li(3)Br5 trigonal bipyramids, edges with two equivalent Cs(1)Br7 pentagonal bipyramids, and  an edgeedge with one Li(2)Br5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one Br(4), two equivalent Br(2), and two equivalent Br(3) atoms to form distorted LiBr5 trigonal bipyramids that share corners with two equivalent Cs(1)Br7 pentagonal bipyramids,  a cornercorner with one Li(1)Br4 tetrahedra, corners with four equivalent Li(2)Br5 trigonal bipyramids, edges with two equivalent Cs(1)Br7 pentagonal bipyramids,  an edgeedge with one Li(1)Br4 tetrahedra, and edges with four equivalent Li(3)Br5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form LiBr5 trigonal bipyramids that share corners with two equivalent Cs(1)Br7 pentagonal bipyramids, corners with four equivalent Li(1)Br4 tetrahedra, corners with four equivalent Li(3)Br5 trigonal bipyramids,  an edgeedge with one Cs(1)Br7 pentagonal bipyramid, and edges with four equivalent Li(2)Br5 trigonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Li(3), and two equivalent Li(1) atoms. In the second Br site, Br(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form corner-sharing BrLi5 trigonal bipyramids. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Li(2), and two equivalent Li(3) atoms. In the fourth Br site, Br(4) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Li(1), and one Li(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsLi3Br4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   8.825
_cell_length_c   11.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.144
_cell_formula_units_Z   2
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  0.500  0.145  0.449  1.0
  Cs  Cs1  1  0.500  0.645  0.551  1.0
  Li  Li2  1  0.000  0.114  0.786  1.0
  Li  Li3  1  0.000  0.475  0.853  1.0
  Li  Li4  1  0.000  0.614  0.214  1.0
  Li  Li5  1  0.500  0.804  0.953  1.0
  Li  Li6  1  0.500  0.304  0.047  1.0
  Li  Li7  1  0.000  0.975  0.147  1.0
  Br  Br8  1  0.500  0.485  0.238  1.0
  Br  Br9  1  0.500  0.985  0.762  1.0
  Br  Br10  1  0.000  0.747  0.008  1.0
  Br  Br11  1  0.500  0.522  0.859  1.0
  Br  Br12  1  0.000  0.338  0.629  1.0
  Br  Br13  1  0.000  0.247  0.992  1.0
  Br  Br14  1  0.500  0.022  0.141  1.0
  Br  Br15  1  0.000  0.838  0.371  1.0
[/CIF]
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The material structure described by CsLi3Br4 crystallizes in the orthorhombic Pmc2_1 space group. Cs(1) is bonded to one Br(3), two equivalent Br(1), and four equivalent Br(4) atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent Cs(1)Br7 pentagonal bipyramids, corners with four equivalent Li(1)Br4 tetrahedra, corners with two equivalent Li(2)Br5 trigonal bipyramids, corners with two equivalent Li(3)Br5 trigonal bipyramids, edges with two equivalent Cs(1)Br7 pentagonal bipyramids, edges with two equivalent Li(1)Br4 tetrahedra,  an edgeedge with one Li(3)Br5 trigonal bipyramid, edges with two equivalent Li(2)Br5 trigonal bipyramids, and faces with two equivalent Cs(1)Br7 pentagonal bipyramids. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Br(2), one Br(4), and two equivalent Br(1) atoms to form LiBr4 tetrahedra that share corners with four equivalent Cs(1)Br7 pentagonal bipyramids, corners with two equivalent Li(1)Br4 tetrahedra,  a cornercorner with one Li(2)Br5 trigonal bipyramid, corners with four equivalent Li(3)Br5 trigonal bipyramids, edges with two equivalent Cs(1)Br7 pentagonal bipyramids, and  an edgeedge with one Li(2)Br5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one Br(4), two equivalent Br(2), and two equivalent Br(3) atoms to form distorted LiBr5 trigonal bipyramids that share corners with two equivalent Cs(1)Br7 pentagonal bipyramids,  a cornercorner with one Li(1)Br4 tetrahedra, corners with four equivalent Li(2)Br5 trigonal bipyramids, edges with two equivalent Cs(1)Br7 pentagonal bipyramids,  an edgeedge with one Li(1)Br4 tetrahedra, and edges with four equivalent Li(3)Br5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form LiBr5 trigonal bipyramids that share corners with two equivalent Cs(1)Br7 pentagonal bipyramids, corners with four equivalent Li(1)Br4 tetrahedra, corners with four equivalent Li(3)Br5 trigonal bipyramids,  an edgeedge with one Cs(1)Br7 pentagonal bipyramid, and edges with four equivalent Li(2)Br5 trigonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Li(3), and two equivalent Li(1) atoms. In the second Br site, Br(2) is bonded to one Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form corner-sharing BrLi5 trigonal bipyramids. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to one Cs(1), two equivalent Li(2), and two equivalent Li(3) atoms. In the fourth Br site, Br(4) is bonded in a 6-coordinate geometry to four equivalent Cs(1), one Li(1), and one Li(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsLi3Br4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.063
_cell_length_b   8.825
_cell_length_c   11.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   492.144
_cell_formula_units_Z   2
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  0.500  0.145  0.449  1.0
  Cs  Cs1  1  0.500  0.645  0.551  1.0
  Li  Li2  1  0.000  0.114  0.786  1.0
  Li  Li3  1  0.000  0.475  0.853  1.0
  Li  Li4  1  0.000  0.614  0.214  1.0
  Li  Li5  1  0.500  0.804  0.953  1.0
  Li  Li6  1  0.500  0.304  0.047  1.0
  Li  Li7  1  0.000  0.975  0.147  1.0
  Br  Br8  1  0.500  0.485  0.238  1.0
  Br  Br9  1  0.500  0.985  0.762  1.0
  Br  Br10  1  0.000  0.747  0.008  1.0
  Br  Br11  1  0.500  0.522  0.859  1.0
  Br  Br12  1  0.000  0.338  0.629  1.0
  Br  Br13  1  0.000  0.247  0.992  1.0
  Br  Br14  1  0.500  0.022  0.141  1.0
  Br  Br15  1  0.000  0.838  0.371  1.0
[/CIF]
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