The material structure described by Li31Zr2Sb13 crystallizes in the monoclinic Cm space group. There are thirty-one inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Zr(1), one Sb(1), and three equivalent Sb(2) atoms to form distorted LiZr3Sb4 tetrahedra that share  a cornercorner with one Li(28)Li4Sb4 tetrahedra, corners with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, corners with three equivalent Li(5)LiSb4 tetrahedra, corners with three equivalent Zr(2)Sb4 tetrahedra, edges with three equivalent Zr(2)Sb4 tetrahedra, edges with six equivalent Li(1)Zr3Sb4 tetrahedra, and faces with three equivalent Li(31)Li3Zr3Sb4 tetrahedra. In the second Li site, Li(2) is bonded to three equivalent Li(4), one Sb(5), and three equivalent Sb(3) atoms to form distorted LiLi3Sb4 tetrahedra that share  a cornercorner with one Li(10)Li4Sb4 tetrahedra, corners with three equivalent Li(7)Li4Sb4 tetrahedra, corners with three equivalent Li(5)LiSb4 tetrahedra, corners with three equivalent Zr(2)Sb4 tetrahedra, edges with three equivalent Li(3)Li4Sb4 tetrahedra, edges with six equivalent Li(2)Li3Sb4 tetrahedra, faces with three equivalent Li(7)Li4Sb4 tetrahedra, and faces with three equivalent Li(5)LiSb4 tetrahedra. In the third Li site, Li(3) is bonded to one Li(4), three equivalent Li(8), one Sb(6), and three equivalent Sb(5) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(5)LiSb4 tetrahedra, corners with three equivalent Li(10)Li4Sb4 tetrahedra, corners with three equivalent Li(7)Li4Sb4 tetrahedra, edges with three equivalent Li(2)Li3Sb4 tetrahedra, edges with three equivalent Li(6)Li4Sb4 tetrahedra, edges with six equivalent Li(3)Li4Sb4 tetrahedra, faces with three equivalent Li(10)Li4Sb4 tetrahedra, and faces with three equivalent Li(7)Li4Sb4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 14-coordinate geometry to one Li(3), one Li(5), three equivalent Li(2), three equivalent Li(7), three equivalent Sb(3), and three equivalent Sb(5) atoms. In the fifth Li site, Li(5) is bonded to one Li(4), one Sb(2), and three equivalent Sb(3) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(3)Li4Sb4 tetrahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, corners with three equivalent Li(1)Zr3Sb4 tetrahedra, corners with six equivalent Li(5)LiSb4 tetrahedra, edges with three equivalent Li(7)Li4Sb4 tetrahedra, edges with three equivalent Zr(2)Sb4 tetrahedra, and faces with three equivalent Li(2)Li3Sb4 tetrahedra. In the sixth Li site, Li(6) is bonded to one Li(8), three equivalent Li(9), one Sb(4), and three equivalent Sb(6) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(7)Li4Sb4 tetrahedra,  a cornercorner with one Li(15)Sb4 tetrahedra, corners with three equivalent Li(10)Li4Sb4 tetrahedra, edges with three equivalent Li(3)Li4Sb4 tetrahedra, edges with three equivalent Li(11)LiSb4 tetrahedra, edges with six equivalent Li(6)Li4Sb4 tetrahedra, and faces with three equivalent Li(10)Li4Sb4 tetrahedra. In the seventh Li site, Li(7) is bonded to one Li(8), three equivalent Li(4), one Sb(3), and three equivalent Sb(5) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(6)Li4Sb4 tetrahedra,  a cornercorner with one Zr(2)Sb4 tetrahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, corners with three equivalent Li(3)Li4Sb4 tetrahedra, edges with three equivalent Li(10)Li4Sb4 tetrahedra, edges with three equivalent Li(5)LiSb4 tetrahedra, edges with six equivalent Li(7)Li4Sb4 tetrahedra, faces with three equivalent Li(2)Li3Sb4 tetrahedra, and faces with three equivalent Li(3)Li4Sb4 tetrahedra. In the eighth Li site, Li(8) is bonded in a 14-coordinate geometry to one Li(6), one Li(7), three equivalent Li(10), three equivalent Li(3), three equivalent Sb(5), and three equivalent Sb(6) atoms. In the ninth Li site, Li(9) is bonded in a 11-coordinate geometry to one Li(10), one Li(11), three equivalent Li(13), three equivalent Li(6), and three equivalent Sb(4) atoms. In the tenth Li site, Li(10) is bonded to one Li(9), three equivalent Li(8), one Sb(5), and three equivalent Sb(6) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(2)Li3Sb4 tetrahedra,  a cornercorner with one Li(11)LiSb4 tetrahedra, corners with three equivalent Li(3)Li4Sb4 tetrahedra, corners with three equivalent Li(6)Li4Sb4 tetrahedra, edges with three equivalent Li(7)Li4Sb4 tetrahedra, edges with six equivalent Li(10)Li4Sb4 tetrahedra, faces with three equivalent Li(3)Li4Sb4 tetrahedra, and faces with three equivalent Li(6)Li4Sb4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one Li(9), one Sb(8), and three equivalent Sb(4) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(10)Li4Sb4 tetrahedra,  a cornercorner with one Li(16)Sb4 tetrahedra, corners with three equivalent Li(12)Sb4 tetrahedra, corners with six equivalent Li(11)LiSb4 tetrahedra, edges with three equivalent Li(6)Li4Sb4 tetrahedra, and edges with three equivalent Li(15)Sb4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one Sb(7) and three equivalent Sb(8) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(18)Sb4 tetrahedra, corners with three equivalent Li(11)LiSb4 tetrahedra, corners with three equivalent Li(14)Sb4 tetrahedra, corners with three equivalent Li(15)Sb4 tetrahedra, corners with six equivalent Li(12)Sb4 tetrahedra, edges with three equivalent Li(15)Sb4 tetrahedra, and edges with three equivalent Li(16)Sb4 tetrahedra. In the thirteenth Li site, Li(13) is bonded in a 4-coordinate geometry to three equivalent Li(9), one Sb(6), and three equivalent Sb(4) atoms. In the fourteenth Li site, Li(14) is bonded to one Sb(10) and three equivalent Sb(7) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(20)LiSb4 tetrahedra, corners with three equivalent Li(12)Sb4 tetrahedra, corners with three equivalent Li(16)Sb4 tetrahedra, corners with three equivalent Li(17)Sb4 tetrahedra, corners with six equivalent Li(14)Sb4 tetrahedra, edges with three equivalent Li(16)Sb4 tetrahedra, and edges with three equivalent Li(18)Sb4 tetrahedra. In the fifteenth Li site, Li(15) is bonded to one Sb(4) and three equivalent Sb(8) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(6)Li4Sb4 tetrahedra, corners with three equivalent Li(12)Sb4 tetrahedra, corners with three equivalent Li(16)Sb4 tetrahedra, corners with six equivalent Li(15)Sb4 tetrahedra, edges with three equivalent Li(11)LiSb4 tetrahedra, and edges with three equivalent Li(12)Sb4 tetrahedra. In the sixteenth Li site, Li(16) is bonded to one Sb(8) and three equivalent Sb(7) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(11)LiSb4 tetrahedra, corners with three equivalent Li(14)Sb4 tetrahedra, corners with three equivalent Li(15)Sb4 tetrahedra, corners with three equivalent Li(18)Sb4 tetrahedra, corners with six equivalent Li(16)Sb4 tetrahedra, edges with three equivalent Li(12)Sb4 tetrahedra, and edges with three equivalent Li(14)Sb4 tetrahedra. In the seventeenth Li site, Li(17) is bonded to one Sb(11) and three equivalent Sb(10) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(23)Li4Sb4 tetrahedra, corners with three equivalent Li(14)Sb4 tetrahedra, corners with three equivalent Li(18)Sb4 tetrahedra, corners with six equivalent Li(17)Sb4 tetrahedra, edges with three equivalent Li(20)LiSb4 tetrahedra, and edges with three equivalent Li(18)Sb4 tetrahedra. In the eighteenth Li site, Li(18) is bonded to one Sb(7) and three equivalent Sb(10) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(12)Sb4 tetrahedra, corners with three equivalent Li(20)LiSb4 tetrahedra, corners with three equivalent Li(16)Sb4 tetrahedra, corners with three equivalent Li(17)Sb4 tetrahedra, corners with six equivalent Li(18)Sb4 tetrahedra, edges with three equivalent Li(14)Sb4 tetrahedra, and edges with three equivalent Li(17)Sb4 tetrahedra. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to three equivalent Li(21), one Sb(9), and three equivalent Sb(11) atoms. In the twentieth Li site, Li(20) is bonded to one Li(21), one Sb(10), and three equivalent Sb(11) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(22)Li4Sb4 tetrahedra,  a cornercorner with one Li(14)Sb4 tetrahedra, corners with three equivalent Li(18)Sb4 tetrahedra, corners with six equivalent Li(20)LiSb4 tetrahedra, edges with three equivalent Li(23)Li4Sb4 tetrahedra, and edges with three equivalent Li(17)Sb4 tetrahedra. In the twenty-first Li site, Li(21) is bonded in a 11-coordinate geometry to one Li(20), one Li(22), three equivalent Li(19), three equivalent Li(23), and three equivalent Sb(11) atoms. In the twenty-second Li site, Li(22) is bonded to one Li(21), three equivalent Li(24), one Sb(12), and three equivalent Sb(9) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(30)Li4Sb4 tetrahedra,  a cornercorner with one Li(20)LiSb4 tetrahedra, corners with three equivalent Li(23)Li4Sb4 tetrahedra, corners with three equivalent Li(26)Li4Sb4 tetrahedra, edges with three equivalent Li(25)Li4Sb4 tetrahedra, edges with six equivalent Li(22)Li4Sb4 tetrahedra, faces with three equivalent Li(23)Li4Sb4 tetrahedra, and faces with three equivalent Li(26)Li4Sb4 tetrahedra. In the twenty-third Li site, Li(23) is bonded to one Li(24), three equivalent Li(21), one Sb(11), and three equivalent Sb(9) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(25)Li4Sb4 tetrahedra,  a cornercorner with one Li(17)Sb4 tetrahedra, corners with three equivalent Li(22)Li4Sb4 tetrahedra, edges with three equivalent Li(26)Li4Sb4 tetrahedra, edges with three equivalent Li(20)LiSb4 tetrahedra, edges with six equivalent Li(23)Li4Sb4 tetrahedra, and faces with three equivalent Li(22)Li4Sb4 tetrahedra. In the twenty-fourth Li site, Li(24) is bonded in a 14-coordinate geometry to one Li(23), one Li(25), three equivalent Li(22), three equivalent Li(26), three equivalent Sb(12), and three equivalent Sb(9) atoms. In the twenty-fifth Li site, Li(25) is bonded to one Li(24), three equivalent Li(27), one Sb(13), and three equivalent Sb(12) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(31)Li3Zr3Sb4 tetrahedra,  a cornercorner with one Li(23)Li4Sb4 tetrahedra, corners with three equivalent Li(26)Li4Sb4 tetrahedra, corners with three equivalent Li(30)Li4Sb4 tetrahedra, edges with three equivalent Li(22)Li4Sb4 tetrahedra, edges with three equivalent Li(28)Li4Sb4 tetrahedra, edges with six equivalent Li(25)Li4Sb4 tetrahedra, faces with three equivalent Li(26)Li4Sb4 tetrahedra, and faces with three equivalent Li(30)Li4Sb4 tetrahedra. In the twenty-sixth Li site, Li(26) is bonded to one Li(27), three equivalent Li(24), one Sb(9), and three equivalent Sb(12) atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Sb4 tetrahedra. In the twenty-seventh Li site, Li(27) is bonded in a 11-coordinate geometry to one Li(26), one Li(28), three equivalent Li(25), three equivalent Li(30), and three equivalent Sb(12) atoms. In the twenty-eighth Li site, Li(28) is bonded to one Li(27), three equivalent Li(29), one Sb(1), and three equivalent Sb(13) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(26)Li4Sb4 tetrahedra,  a cornercorner with one Li(1)Zr3Sb4 tetrahedra, corners with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, corners with three equivalent Li(30)Li4Sb4 tetrahedra, edges with three equivalent Li(25)Li4Sb4 tetrahedra, edges with six equivalent Li(28)Li4Sb4 tetrahedra, faces with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, and faces with three equivalent Li(30)Li4Sb4 tetrahedra. In the twenty-ninth Li site, Li(29) is bonded in a 14-coordinate geometry to one Li(30), three equivalent Li(28), three equivalent Li(31), one Zr(1), three equivalent Sb(1), and three equivalent Sb(13) atoms. In the thirtieth Li site, Li(30) is bonded to one Li(29), three equivalent Li(27), one Sb(12), and three equivalent Sb(13) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(22)Li4Sb4 tetrahedra, corners with three equivalent Li(25)Li4Sb4 tetrahedra, corners with three equivalent Li(28)Li4Sb4 tetrahedra, edges with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, edges with three equivalent Li(26)Li4Sb4 tetrahedra, edges with six equivalent Li(30)Li4Sb4 tetrahedra, faces with three equivalent Li(25)Li4Sb4 tetrahedra, and faces with three equivalent Li(28)Li4Sb4 tetrahedra. In the thirty-first Li site, Li(31) is bonded to three equivalent Li(29), three equivalent Zr(1), one Sb(13), and three equivalent Sb(1) atoms to form distorted LiLi3Zr3Sb4 tetrahedra that share  a cornercorner with one Li(25)Li4Sb4 tetrahedra, corners with three equivalent Li(28)Li4Sb4 tetrahedra, corners with three equivalent Li(1)Zr3Sb4 tetrahedra, edges with three equivalent Li(30)Li4Sb4 tetrahedra, faces with three equivalent Li(28)Li4Sb4 tetrahedra, faces with three equivalent Li(1)Zr3Sb4 tetrahedra, and faces with six equivalent Li(31)Li3Zr3Sb4 tetrahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to one Li(29), three equivalent Li(1), three equivalent Li(31), one Sb(2), and three equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded to one Sb(3) and three equivalent Sb(2) atoms to form distorted ZrSb4 tetrahedra that share  a cornercorner with one Li(7)Li4Sb4 tetrahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, corners with three equivalent Li(1)Zr3Sb4 tetrahedra, corners with six equivalent Zr(2)Sb4 tetrahedra, edges with three equivalent Li(5)LiSb4 tetrahedra, and edges with three equivalent Li(1)Zr3Sb4 tetrahedra. There are thirteen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a body-centered cubic geometry to one Li(1), one Li(28), three equivalent Li(29), three equivalent Li(31), and three equivalent Zr(1) atoms. In the second Sb site, Sb(2) is bonded in a body-centered cubic geometry to one Li(5), three equivalent Li(1), one Zr(1), and three equivalent Zr(2) atoms. In the third Sb site, Sb(3) is bonded in a body-centered cubic geometry to one Li(7), three equivalent Li(2), three equivalent Li(4), three equivalent Li(5), and one Zr(2) atom. In the fourth Sb site, Sb(4) is bonded in a 11-coordinate geometry to one Li(15), one Li(6), three equivalent Li(11), three equivalent Li(13), and three equivalent Li(9) atoms. In the fifth Sb site, Sb(5) is bonded in a distorted body-centered cubic geometry to one Li(10), one Li(2), three equivalent Li(3), three equivalent Li(4), three equivalent Li(7), and three equivalent Li(8) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Li(13), one Li(3), three equivalent Li(10), three equivalent Li(6), and three equivalent Li(8) atoms. In the seventh Sb site, Sb(7) is bonded in a body-centered cubic geometry to one Li(12), one Li(18), three equivalent Li(14), and three equivalent Li(16) atoms. In the eighth Sb site, Sb(8) is bonded in a body-centered cubic geometry to one Li(11), one Li(16), three equivalent Li(12), and three equivalent Li(15) atoms. In the ninth Sb site, Sb(9) is bonded in a 8-coordinate geometry to one Li(19), one Li(26), three equivalent Li(22), three equivalent Li(23), and three equivalent Li(24) atoms. In the tenth Sb site, Sb(10) is bonded in a body-centered cubic geometry to one Li(14), one Li(20), three equivalent Li(17), and three equivalent Li(18) atoms. In the eleventh Sb site, Sb(11) is bonded in a 11-coordinate geometry to one Li(17), one Li(23), three equivalent Li(19), three equivalent Li(20), and three equivalent Li(21) atoms. In the twelfth Sb site, Sb(12) is bonded in a distorted body-centered cubic geometry to one Li(22), one Li(30), three equivalent Li(24), three equivalent Li(25), three equivalent Li(26), and three equivalent Li(27) atoms. In the thirteenth Sb site, Sb(13) is bonded in a distorted body-centered cubic geometry to one Li(25), one Li(31), three equivalent Li(28), three equivalent Li(29), and three equivalent Li(30) atoms. is represented by the CIF card [CIF]
data_Li31Zr2Sb13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.625
_cell_length_b   4.625
_cell_length_c   60.695
_cell_angle_alpha   60.255
_cell_angle_beta   60.255
_cell_angle_gamma   60.093
_symmetry_Int_Tables_number   1
_cell_volume   922.238
_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
  Li  Li0  1  0.747  0.747  0.058  1.0
  Li  Li1  1  0.259  0.259  0.171  1.0
  Li  Li2  1  0.251  0.251  0.250  1.0
  Li  Li3  1  0.490  0.490  0.195  1.0
  Li  Li4  1  0.744  0.744  0.136  1.0
  Li  Li5  1  0.253  0.253  0.326  1.0
  Li  Li6  1  0.747  0.747  0.212  1.0
  Li  Li7  1  0.493  0.493  0.271  1.0
  Li  Li8  1  0.488  0.488  0.349  1.0
  Li  Li9  1  0.751  0.751  0.288  1.0
  Li  Li10  1  0.242  0.242  0.406  1.0
  Li  Li11  1  0.248  0.248  0.481  1.0
  Li  Li12  1  0.743  0.743  0.367  1.0
  Li  Li13  1  0.248  0.248  0.558  1.0
  Li  Li14  1  0.759  0.759  0.440  1.0
  Li  Li15  1  0.752  0.752  0.519  1.0
  Li  Li16  1  0.242  0.242  0.637  1.0
  Li  Li17  1  0.751  0.751  0.596  1.0
  Li  Li18  1  0.258  0.258  0.710  1.0
  Li  Li19  1  0.758  0.758  0.671  1.0
  Li  Li20  1  0.513  0.513  0.728  1.0
  Li  Li21  1  0.250  0.250  0.788  1.0
  Li  Li22  1  0.747  0.747  0.751  1.0
  Li  Li23  1  0.507  0.507  0.806  1.0
  Li  Li24  1  0.251  0.251  0.865  1.0
  Li  Li25  1  0.750  0.750  0.827  1.0
  Li  Li26  1  0.511  0.511  0.882  1.0
  Li  Li27  1  0.261  0.261  0.940  1.0
  Li  Li28  1  0.517  0.517  0.958  1.0
  Li  Li29  1  0.753  0.753  0.903  1.0
  Li  Li30  1  0.747  0.747  0.982  1.0
  Zr  Zr31  1  0.241  0.241  0.021  1.0
  Zr  Zr32  1  0.241  0.241  0.098  1.0
  Sb  Sb33  1  0.006  0.006  0.999  1.0
  Sb  Sb34  1  0.993  0.993  0.079  1.0
  Sb  Sb35  1  0.993  0.993  0.155  1.0
  Sb  Sb36  1  0.011  0.011  0.382  1.0
  Sb  Sb37  1  0.007  0.007  0.229  1.0
  Sb  Sb38  1  0.006  0.006  0.306  1.0
  Sb  Sb39  1  1.000  1.000  0.538  1.0
  Sb  Sb40  1  0.996  0.996  0.462  1.0
  Sb  Sb41  1  0.993  0.993  0.771  1.0
  Sb  Sb42  1  0.004  0.004  0.615  1.0
  Sb  Sb43  1  0.989  0.989  0.695  1.0
  Sb  Sb44  1  0.995  0.995  0.847  1.0
  Sb  Sb45  1  0.997  0.997  0.924  1.0
[/CIF]
.
The material structure described by Li31Zr2Sb13 crystallizes in the monoclinic Cm space group. There are thirty-one inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Zr(1), one Sb(1), and three equivalent Sb(2) atoms to form distorted LiZr3Sb4 tetrahedra that share  a cornercorner with one Li(28)Li4Sb4 tetrahedra, corners with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, corners with three equivalent Li(5)LiSb4 tetrahedra, corners with three equivalent Zr(2)Sb4 tetrahedra, edges with three equivalent Zr(2)Sb4 tetrahedra, edges with six equivalent Li(1)Zr3Sb4 tetrahedra, and faces with three equivalent Li(31)Li3Zr3Sb4 tetrahedra. In the second Li site, Li(2) is bonded to three equivalent Li(4), one Sb(5), and three equivalent Sb(3) atoms to form distorted LiLi3Sb4 tetrahedra that share  a cornercorner with one Li(10)Li4Sb4 tetrahedra, corners with three equivalent Li(7)Li4Sb4 tetrahedra, corners with three equivalent Li(5)LiSb4 tetrahedra, corners with three equivalent Zr(2)Sb4 tetrahedra, edges with three equivalent Li(3)Li4Sb4 tetrahedra, edges with six equivalent Li(2)Li3Sb4 tetrahedra, faces with three equivalent Li(7)Li4Sb4 tetrahedra, and faces with three equivalent Li(5)LiSb4 tetrahedra. In the third Li site, Li(3) is bonded to one Li(4), three equivalent Li(8), one Sb(6), and three equivalent Sb(5) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(5)LiSb4 tetrahedra, corners with three equivalent Li(10)Li4Sb4 tetrahedra, corners with three equivalent Li(7)Li4Sb4 tetrahedra, edges with three equivalent Li(2)Li3Sb4 tetrahedra, edges with three equivalent Li(6)Li4Sb4 tetrahedra, edges with six equivalent Li(3)Li4Sb4 tetrahedra, faces with three equivalent Li(10)Li4Sb4 tetrahedra, and faces with three equivalent Li(7)Li4Sb4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 14-coordinate geometry to one Li(3), one Li(5), three equivalent Li(2), three equivalent Li(7), three equivalent Sb(3), and three equivalent Sb(5) atoms. In the fifth Li site, Li(5) is bonded to one Li(4), one Sb(2), and three equivalent Sb(3) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(3)Li4Sb4 tetrahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, corners with three equivalent Li(1)Zr3Sb4 tetrahedra, corners with six equivalent Li(5)LiSb4 tetrahedra, edges with three equivalent Li(7)Li4Sb4 tetrahedra, edges with three equivalent Zr(2)Sb4 tetrahedra, and faces with three equivalent Li(2)Li3Sb4 tetrahedra. In the sixth Li site, Li(6) is bonded to one Li(8), three equivalent Li(9), one Sb(4), and three equivalent Sb(6) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(7)Li4Sb4 tetrahedra,  a cornercorner with one Li(15)Sb4 tetrahedra, corners with three equivalent Li(10)Li4Sb4 tetrahedra, edges with three equivalent Li(3)Li4Sb4 tetrahedra, edges with three equivalent Li(11)LiSb4 tetrahedra, edges with six equivalent Li(6)Li4Sb4 tetrahedra, and faces with three equivalent Li(10)Li4Sb4 tetrahedra. In the seventh Li site, Li(7) is bonded to one Li(8), three equivalent Li(4), one Sb(3), and three equivalent Sb(5) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(6)Li4Sb4 tetrahedra,  a cornercorner with one Zr(2)Sb4 tetrahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, corners with three equivalent Li(3)Li4Sb4 tetrahedra, edges with three equivalent Li(10)Li4Sb4 tetrahedra, edges with three equivalent Li(5)LiSb4 tetrahedra, edges with six equivalent Li(7)Li4Sb4 tetrahedra, faces with three equivalent Li(2)Li3Sb4 tetrahedra, and faces with three equivalent Li(3)Li4Sb4 tetrahedra. In the eighth Li site, Li(8) is bonded in a 14-coordinate geometry to one Li(6), one Li(7), three equivalent Li(10), three equivalent Li(3), three equivalent Sb(5), and three equivalent Sb(6) atoms. In the ninth Li site, Li(9) is bonded in a 11-coordinate geometry to one Li(10), one Li(11), three equivalent Li(13), three equivalent Li(6), and three equivalent Sb(4) atoms. In the tenth Li site, Li(10) is bonded to one Li(9), three equivalent Li(8), one Sb(5), and three equivalent Sb(6) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(2)Li3Sb4 tetrahedra,  a cornercorner with one Li(11)LiSb4 tetrahedra, corners with three equivalent Li(3)Li4Sb4 tetrahedra, corners with three equivalent Li(6)Li4Sb4 tetrahedra, edges with three equivalent Li(7)Li4Sb4 tetrahedra, edges with six equivalent Li(10)Li4Sb4 tetrahedra, faces with three equivalent Li(3)Li4Sb4 tetrahedra, and faces with three equivalent Li(6)Li4Sb4 tetrahedra. In the eleventh Li site, Li(11) is bonded to one Li(9), one Sb(8), and three equivalent Sb(4) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(10)Li4Sb4 tetrahedra,  a cornercorner with one Li(16)Sb4 tetrahedra, corners with three equivalent Li(12)Sb4 tetrahedra, corners with six equivalent Li(11)LiSb4 tetrahedra, edges with three equivalent Li(6)Li4Sb4 tetrahedra, and edges with three equivalent Li(15)Sb4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one Sb(7) and three equivalent Sb(8) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(18)Sb4 tetrahedra, corners with three equivalent Li(11)LiSb4 tetrahedra, corners with three equivalent Li(14)Sb4 tetrahedra, corners with three equivalent Li(15)Sb4 tetrahedra, corners with six equivalent Li(12)Sb4 tetrahedra, edges with three equivalent Li(15)Sb4 tetrahedra, and edges with three equivalent Li(16)Sb4 tetrahedra. In the thirteenth Li site, Li(13) is bonded in a 4-coordinate geometry to three equivalent Li(9), one Sb(6), and three equivalent Sb(4) atoms. In the fourteenth Li site, Li(14) is bonded to one Sb(10) and three equivalent Sb(7) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(20)LiSb4 tetrahedra, corners with three equivalent Li(12)Sb4 tetrahedra, corners with three equivalent Li(16)Sb4 tetrahedra, corners with three equivalent Li(17)Sb4 tetrahedra, corners with six equivalent Li(14)Sb4 tetrahedra, edges with three equivalent Li(16)Sb4 tetrahedra, and edges with three equivalent Li(18)Sb4 tetrahedra. In the fifteenth Li site, Li(15) is bonded to one Sb(4) and three equivalent Sb(8) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(6)Li4Sb4 tetrahedra, corners with three equivalent Li(12)Sb4 tetrahedra, corners with three equivalent Li(16)Sb4 tetrahedra, corners with six equivalent Li(15)Sb4 tetrahedra, edges with three equivalent Li(11)LiSb4 tetrahedra, and edges with three equivalent Li(12)Sb4 tetrahedra. In the sixteenth Li site, Li(16) is bonded to one Sb(8) and three equivalent Sb(7) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(11)LiSb4 tetrahedra, corners with three equivalent Li(14)Sb4 tetrahedra, corners with three equivalent Li(15)Sb4 tetrahedra, corners with three equivalent Li(18)Sb4 tetrahedra, corners with six equivalent Li(16)Sb4 tetrahedra, edges with three equivalent Li(12)Sb4 tetrahedra, and edges with three equivalent Li(14)Sb4 tetrahedra. In the seventeenth Li site, Li(17) is bonded to one Sb(11) and three equivalent Sb(10) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(23)Li4Sb4 tetrahedra, corners with three equivalent Li(14)Sb4 tetrahedra, corners with three equivalent Li(18)Sb4 tetrahedra, corners with six equivalent Li(17)Sb4 tetrahedra, edges with three equivalent Li(20)LiSb4 tetrahedra, and edges with three equivalent Li(18)Sb4 tetrahedra. In the eighteenth Li site, Li(18) is bonded to one Sb(7) and three equivalent Sb(10) atoms to form LiSb4 tetrahedra that share  a cornercorner with one Li(12)Sb4 tetrahedra, corners with three equivalent Li(20)LiSb4 tetrahedra, corners with three equivalent Li(16)Sb4 tetrahedra, corners with three equivalent Li(17)Sb4 tetrahedra, corners with six equivalent Li(18)Sb4 tetrahedra, edges with three equivalent Li(14)Sb4 tetrahedra, and edges with three equivalent Li(17)Sb4 tetrahedra. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to three equivalent Li(21), one Sb(9), and three equivalent Sb(11) atoms. In the twentieth Li site, Li(20) is bonded to one Li(21), one Sb(10), and three equivalent Sb(11) atoms to form distorted LiLiSb4 tetrahedra that share  a cornercorner with one Li(22)Li4Sb4 tetrahedra,  a cornercorner with one Li(14)Sb4 tetrahedra, corners with three equivalent Li(18)Sb4 tetrahedra, corners with six equivalent Li(20)LiSb4 tetrahedra, edges with three equivalent Li(23)Li4Sb4 tetrahedra, and edges with three equivalent Li(17)Sb4 tetrahedra. In the twenty-first Li site, Li(21) is bonded in a 11-coordinate geometry to one Li(20), one Li(22), three equivalent Li(19), three equivalent Li(23), and three equivalent Sb(11) atoms. In the twenty-second Li site, Li(22) is bonded to one Li(21), three equivalent Li(24), one Sb(12), and three equivalent Sb(9) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(30)Li4Sb4 tetrahedra,  a cornercorner with one Li(20)LiSb4 tetrahedra, corners with three equivalent Li(23)Li4Sb4 tetrahedra, corners with three equivalent Li(26)Li4Sb4 tetrahedra, edges with three equivalent Li(25)Li4Sb4 tetrahedra, edges with six equivalent Li(22)Li4Sb4 tetrahedra, faces with three equivalent Li(23)Li4Sb4 tetrahedra, and faces with three equivalent Li(26)Li4Sb4 tetrahedra. In the twenty-third Li site, Li(23) is bonded to one Li(24), three equivalent Li(21), one Sb(11), and three equivalent Sb(9) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(25)Li4Sb4 tetrahedra,  a cornercorner with one Li(17)Sb4 tetrahedra, corners with three equivalent Li(22)Li4Sb4 tetrahedra, edges with three equivalent Li(26)Li4Sb4 tetrahedra, edges with three equivalent Li(20)LiSb4 tetrahedra, edges with six equivalent Li(23)Li4Sb4 tetrahedra, and faces with three equivalent Li(22)Li4Sb4 tetrahedra. In the twenty-fourth Li site, Li(24) is bonded in a 14-coordinate geometry to one Li(23), one Li(25), three equivalent Li(22), three equivalent Li(26), three equivalent Sb(12), and three equivalent Sb(9) atoms. In the twenty-fifth Li site, Li(25) is bonded to one Li(24), three equivalent Li(27), one Sb(13), and three equivalent Sb(12) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(31)Li3Zr3Sb4 tetrahedra,  a cornercorner with one Li(23)Li4Sb4 tetrahedra, corners with three equivalent Li(26)Li4Sb4 tetrahedra, corners with three equivalent Li(30)Li4Sb4 tetrahedra, edges with three equivalent Li(22)Li4Sb4 tetrahedra, edges with three equivalent Li(28)Li4Sb4 tetrahedra, edges with six equivalent Li(25)Li4Sb4 tetrahedra, faces with three equivalent Li(26)Li4Sb4 tetrahedra, and faces with three equivalent Li(30)Li4Sb4 tetrahedra. In the twenty-sixth Li site, Li(26) is bonded to one Li(27), three equivalent Li(24), one Sb(9), and three equivalent Sb(12) atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Sb4 tetrahedra. In the twenty-seventh Li site, Li(27) is bonded in a 11-coordinate geometry to one Li(26), one Li(28), three equivalent Li(25), three equivalent Li(30), and three equivalent Sb(12) atoms. In the twenty-eighth Li site, Li(28) is bonded to one Li(27), three equivalent Li(29), one Sb(1), and three equivalent Sb(13) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(26)Li4Sb4 tetrahedra,  a cornercorner with one Li(1)Zr3Sb4 tetrahedra, corners with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, corners with three equivalent Li(30)Li4Sb4 tetrahedra, edges with three equivalent Li(25)Li4Sb4 tetrahedra, edges with six equivalent Li(28)Li4Sb4 tetrahedra, faces with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, and faces with three equivalent Li(30)Li4Sb4 tetrahedra. In the twenty-ninth Li site, Li(29) is bonded in a 14-coordinate geometry to one Li(30), three equivalent Li(28), three equivalent Li(31), one Zr(1), three equivalent Sb(1), and three equivalent Sb(13) atoms. In the thirtieth Li site, Li(30) is bonded to one Li(29), three equivalent Li(27), one Sb(12), and three equivalent Sb(13) atoms to form distorted LiLi4Sb4 tetrahedra that share  a cornercorner with one Li(22)Li4Sb4 tetrahedra, corners with three equivalent Li(25)Li4Sb4 tetrahedra, corners with three equivalent Li(28)Li4Sb4 tetrahedra, edges with three equivalent Li(31)Li3Zr3Sb4 tetrahedra, edges with three equivalent Li(26)Li4Sb4 tetrahedra, edges with six equivalent Li(30)Li4Sb4 tetrahedra, faces with three equivalent Li(25)Li4Sb4 tetrahedra, and faces with three equivalent Li(28)Li4Sb4 tetrahedra. In the thirty-first Li site, Li(31) is bonded to three equivalent Li(29), three equivalent Zr(1), one Sb(13), and three equivalent Sb(1) atoms to form distorted LiLi3Zr3Sb4 tetrahedra that share  a cornercorner with one Li(25)Li4Sb4 tetrahedra, corners with three equivalent Li(28)Li4Sb4 tetrahedra, corners with three equivalent Li(1)Zr3Sb4 tetrahedra, edges with three equivalent Li(30)Li4Sb4 tetrahedra, faces with three equivalent Li(28)Li4Sb4 tetrahedra, faces with three equivalent Li(1)Zr3Sb4 tetrahedra, and faces with six equivalent Li(31)Li3Zr3Sb4 tetrahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 11-coordinate geometry to one Li(29), three equivalent Li(1), three equivalent Li(31), one Sb(2), and three equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded to one Sb(3) and three equivalent Sb(2) atoms to form distorted ZrSb4 tetrahedra that share  a cornercorner with one Li(7)Li4Sb4 tetrahedra, corners with three equivalent Li(2)Li3Sb4 tetrahedra, corners with three equivalent Li(1)Zr3Sb4 tetrahedra, corners with six equivalent Zr(2)Sb4 tetrahedra, edges with three equivalent Li(5)LiSb4 tetrahedra, and edges with three equivalent Li(1)Zr3Sb4 tetrahedra. There are thirteen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a body-centered cubic geometry to one Li(1), one Li(28), three equivalent Li(29), three equivalent Li(31), and three equivalent Zr(1) atoms. In the second Sb site, Sb(2) is bonded in a body-centered cubic geometry to one Li(5), three equivalent Li(1), one Zr(1), and three equivalent Zr(2) atoms. In the third Sb site, Sb(3) is bonded in a body-centered cubic geometry to one Li(7), three equivalent Li(2), three equivalent Li(4), three equivalent Li(5), and one Zr(2) atom. In the fourth Sb site, Sb(4) is bonded in a 11-coordinate geometry to one Li(15), one Li(6), three equivalent Li(11), three equivalent Li(13), and three equivalent Li(9) atoms. In the fifth Sb site, Sb(5) is bonded in a distorted body-centered cubic geometry to one Li(10), one Li(2), three equivalent Li(3), three equivalent Li(4), three equivalent Li(7), and three equivalent Li(8) atoms. In the sixth Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Li(13), one Li(3), three equivalent Li(10), three equivalent Li(6), and three equivalent Li(8) atoms. In the seventh Sb site, Sb(7) is bonded in a body-centered cubic geometry to one Li(12), one Li(18), three equivalent Li(14), and three equivalent Li(16) atoms. In the eighth Sb site, Sb(8) is bonded in a body-centered cubic geometry to one Li(11), one Li(16), three equivalent Li(12), and three equivalent Li(15) atoms. In the ninth Sb site, Sb(9) is bonded in a 8-coordinate geometry to one Li(19), one Li(26), three equivalent Li(22), three equivalent Li(23), and three equivalent Li(24) atoms. In the tenth Sb site, Sb(10) is bonded in a body-centered cubic geometry to one Li(14), one Li(20), three equivalent Li(17), and three equivalent Li(18) atoms. In the eleventh Sb site, Sb(11) is bonded in a 11-coordinate geometry to one Li(17), one Li(23), three equivalent Li(19), three equivalent Li(20), and three equivalent Li(21) atoms. In the twelfth Sb site, Sb(12) is bonded in a distorted body-centered cubic geometry to one Li(22), one Li(30), three equivalent Li(24), three equivalent Li(25), three equivalent Li(26), and three equivalent Li(27) atoms. In the thirteenth Sb site, Sb(13) is bonded in a distorted body-centered cubic geometry to one Li(25), one Li(31), three equivalent Li(28), three equivalent Li(29), and three equivalent Li(30) atoms. is represented by the CIF card [CIF]
data_Li31Zr2Sb13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.625
_cell_length_b   4.625
_cell_length_c   60.695
_cell_angle_alpha   60.255
_cell_angle_beta   60.255
_cell_angle_gamma   60.093
_symmetry_Int_Tables_number   1
_cell_volume   922.238
_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
  Li  Li0  1  0.747  0.747  0.058  1.0
  Li  Li1  1  0.259  0.259  0.171  1.0
  Li  Li2  1  0.251  0.251  0.250  1.0
  Li  Li3  1  0.490  0.490  0.195  1.0
  Li  Li4  1  0.744  0.744  0.136  1.0
  Li  Li5  1  0.253  0.253  0.326  1.0
  Li  Li6  1  0.747  0.747  0.212  1.0
  Li  Li7  1  0.493  0.493  0.271  1.0
  Li  Li8  1  0.488  0.488  0.349  1.0
  Li  Li9  1  0.751  0.751  0.288  1.0
  Li  Li10  1  0.242  0.242  0.406  1.0
  Li  Li11  1  0.248  0.248  0.481  1.0
  Li  Li12  1  0.743  0.743  0.367  1.0
  Li  Li13  1  0.248  0.248  0.558  1.0
  Li  Li14  1  0.759  0.759  0.440  1.0
  Li  Li15  1  0.752  0.752  0.519  1.0
  Li  Li16  1  0.242  0.242  0.637  1.0
  Li  Li17  1  0.751  0.751  0.596  1.0
  Li  Li18  1  0.258  0.258  0.710  1.0
  Li  Li19  1  0.758  0.758  0.671  1.0
  Li  Li20  1  0.513  0.513  0.728  1.0
  Li  Li21  1  0.250  0.250  0.788  1.0
  Li  Li22  1  0.747  0.747  0.751  1.0
  Li  Li23  1  0.507  0.507  0.806  1.0
  Li  Li24  1  0.251  0.251  0.865  1.0
  Li  Li25  1  0.750  0.750  0.827  1.0
  Li  Li26  1  0.511  0.511  0.882  1.0
  Li  Li27  1  0.261  0.261  0.940  1.0
  Li  Li28  1  0.517  0.517  0.958  1.0
  Li  Li29  1  0.753  0.753  0.903  1.0
  Li  Li30  1  0.747  0.747  0.982  1.0
  Zr  Zr31  1  0.241  0.241  0.021  1.0
  Zr  Zr32  1  0.241  0.241  0.098  1.0
  Sb  Sb33  1  0.006  0.006  0.999  1.0
  Sb  Sb34  1  0.993  0.993  0.079  1.0
  Sb  Sb35  1  0.993  0.993  0.155  1.0
  Sb  Sb36  1  0.011  0.011  0.382  1.0
  Sb  Sb37  1  0.007  0.007  0.229  1.0
  Sb  Sb38  1  0.006  0.006  0.306  1.0
  Sb  Sb39  1  1.000  1.000  0.538  1.0
  Sb  Sb40  1  0.996  0.996  0.462  1.0
  Sb  Sb41  1  0.993  0.993  0.771  1.0
  Sb  Sb42  1  0.004  0.004  0.615  1.0
  Sb  Sb43  1  0.989  0.989  0.695  1.0
  Sb  Sb44  1  0.995  0.995  0.847  1.0
  Sb  Sb45  1  0.997  0.997  0.924  1.0
[/CIF]
.