The compound described by Li11(RuO3)8 crystallizes in the triclinic P1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Li site, Li(2) is bonded to one O(1), one O(17), one O(2), one O(21), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-18°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(18), one O(4), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the fourth Li site, Li(4) is bonded to one O(11), one O(23), one O(24), one O(4), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fifth Li site, Li(5) is bonded to one O(10), one O(13), one O(3), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the sixth Li site, Li(6) is bonded to one O(10), one O(13), one O(14), one O(16), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-18°. In the seventh Li site, Li(7) is bonded to one O(11), one O(12), one O(15), one O(18), one O(20), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the eighth Li site, Li(8) is bonded to one O(12), one O(15), one O(18), one O(19), one O(20), and one O(22) atom to form LiO6 octahedra that share  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the ninth Li site, Li(9) is bonded to one O(13), one O(14), one O(16), one O(17), one O(21), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the tenth Li site, Li(10) is bonded to one O(19), one O(22), one O(23), one O(24), one O(4), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the eleventh Li site, Li(11) is bonded to one O(15), one O(19), one O(20), one O(22), one O(23), and one O(24) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are eight inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(17), one O(2), one O(23), one O(3), one O(8), and one O(9) atom to form RuO6 octahedra that share  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra, and edges with two equivalent Ru(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Ru site, Ru(2) is bonded to one O(10), one O(15), one O(18), one O(3), one O(7), and one O(9) atom to form RuO6 octahedra that share  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra, and edges with two equivalent Ru(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. In the third Ru site, Ru(3) is bonded to one O(1), one O(11), one O(24), one O(4), one O(5), and one O(6) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra, and edges with two equivalent Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fourth Ru site, Ru(4) is bonded to one O(11), one O(12), one O(13), one O(4), one O(5), and one O(6) atom to form RuO6 octahedra that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, and edges with two equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the fifth Ru site, Ru(5) is bonded to one O(12), one O(13), one O(14), one O(19), one O(20), and one O(21) atom to form RuO6 octahedra that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, and edges with two equivalent Ru(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the sixth Ru site, Ru(6) is bonded to one O(1), one O(14), one O(19), one O(20), one O(21), and one O(24) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra, and edges with two equivalent Ru(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the seventh Ru site, Ru(7) is bonded to one O(10), one O(15), one O(16), one O(18), one O(22), and one O(7) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, and edges with two equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the eighth Ru site, Ru(8) is bonded to one O(16), one O(17), one O(2), one O(22), one O(23), and one O(8) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, and edges with two equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ru(3), and one Ru(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ru(1), and one Ru(8) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), one Ru(1), and one Ru(2) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourth O site, O(4) is bonded to one Li(10), one Li(3), one Li(4), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(5), one Li(6), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(5), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the seventh O site, O(7) is bonded to one Li(5), one Li(6), one Li(9), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eighth O site, O(8) is bonded to one Li(10), one Li(3), one Li(4), one Ru(1), and one Ru(8) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the ninth O site, O(9) is bonded to one Li(3), one Li(4), one Li(7), one Ru(1), and one Ru(2) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(5), one Li(6), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Li(7), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twelfth O site, O(12) is bonded to one Li(3), one Li(7), one Li(8), one Ru(4), and one Ru(5) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(9), one Ru(4), and one Ru(5) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(9), one Ru(5), and one Ru(6) atom. In the fifteenth O site, O(15) is bonded to one Li(11), one Li(7), one Li(8), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(9), one Ru(7), and one Ru(8) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(9), one Ru(1), and one Ru(8) atom. In the eighteenth O site, O(18) is bonded to one Li(3), one Li(7), one Li(8), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Li(8), one Ru(5), and one Ru(6) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twentieth O site, O(20) is bonded to one Li(11), one Li(7), one Li(8), one Ru(5), and one Ru(6) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(9), one Ru(5), and one Ru(6) atom. In the twenty-second O site, O(22) is bonded to one Li(10), one Li(11), one Li(8), one Ru(7), and one Ru(8) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-third O site, O(23) is bonded to one Li(10), one Li(11), one Li(4), one Ru(1), and one Ru(8) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-fourth O site, O(24) is bonded to one Li(10), one Li(11), one Li(4), one Ru(3), and one Ru(6) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. is represented by the CIF file [CIF]
data_Li11(RuO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.092
_cell_length_b   8.780
_cell_length_c   9.959
_cell_angle_alpha   98.748
_cell_angle_beta   94.615
_cell_angle_gamma   91.464
_symmetry_Int_Tables_number   1
_cell_volume   438.339
_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  0.611  0.804  0.249  1.0
  Li  Li1  1  0.182  0.963  0.257  1.0
  Li  Li2  1  0.890  0.701  0.750  1.0
  Li  Li3  1  0.384  0.872  0.752  1.0
  Li  Li4  1  0.116  0.627  0.250  1.0
  Li  Li5  1  0.646  0.426  0.244  1.0
  Li  Li6  1  0.345  0.551  0.746  1.0
  Li  Li7  1  0.881  0.375  0.748  1.0
  Li  Li8  1  0.104  0.294  0.251  1.0
  Li  Li9  1  0.847  0.052  0.753  1.0
  Li  Li10  1  0.391  0.202  0.749  1.0
  Ru  Ru11  1  0.775  0.926  0.004  1.0
  Ru  Ru12  1  0.720  0.574  0.998  1.0
  Ru  Ru13  1  0.003  0.849  0.502  1.0
  Ru  Ru14  1  0.501  0.661  0.498  1.0
  Ru  Ru15  1  0.499  0.338  0.500  1.0
  Ru  Ru16  1  0.991  0.145  0.499  1.0
  Ru  Ru17  1  0.278  0.430  0.999  1.0
  Ru  Ru18  1  0.233  0.078  0.001  1.0
  O  O19  1  0.839  0.969  0.369  1.0
  O  O20  1  0.456  0.946  0.104  1.0
  O  O21  1  0.904  0.766  0.110  1.0
  O  O22  1  0.703  0.842  0.616  1.0
  O  O23  1  0.806  0.664  0.389  1.0
  O  O24  1  0.302  0.804  0.384  1.0
  O  O25  1  0.955  0.449  0.110  1.0
  O  O26  1  0.045  0.908  0.868  1.0
  O  O27  1  0.591  0.733  0.887  1.0
  O  O28  1  0.457  0.598  0.133  1.0
  O  O29  1  0.199  0.702  0.613  1.0
  O  O30  1  0.654  0.524  0.627  1.0
  O  O31  1  0.348  0.473  0.371  1.0
  O  O32  1  0.805  0.296  0.396  1.0
  O  O33  1  0.543  0.405  0.864  1.0
  O  O34  1  0.403  0.272  0.105  1.0
  O  O35  1  0.969  0.091  0.132  1.0
  O  O36  1  0.041  0.553  0.886  1.0
  O  O37  1  0.698  0.198  0.616  1.0
  O  O38  1  0.196  0.332  0.611  1.0
  O  O39  1  0.289  0.161  0.394  1.0
  O  O40  1  0.099  0.235  0.890  1.0
  O  O41  1  0.553  0.051  0.888  1.0
  O  O42  1  0.165  0.025  0.635  1.0
[/CIF]
.
The compound described by Li11(RuO3)8 crystallizes in the triclinic P1 space group. There are eleven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(6) atom to form LiO6 octahedra that share  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the second Li site, Li(2) is bonded to one O(1), one O(17), one O(2), one O(21), one O(3), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-18°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(18), one O(4), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. In the fourth Li site, Li(4) is bonded to one O(11), one O(23), one O(24), one O(4), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fifth Li site, Li(5) is bonded to one O(10), one O(13), one O(3), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the sixth Li site, Li(6) is bonded to one O(10), one O(13), one O(14), one O(16), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-18°. In the seventh Li site, Li(7) is bonded to one O(11), one O(12), one O(15), one O(18), one O(20), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the eighth Li site, Li(8) is bonded to one O(12), one O(15), one O(18), one O(19), one O(20), and one O(22) atom to form LiO6 octahedra that share  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the ninth Li site, Li(9) is bonded to one O(13), one O(14), one O(16), one O(17), one O(21), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. In the tenth Li site, Li(10) is bonded to one O(19), one O(22), one O(23), one O(24), one O(4), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Ru(4)O6 octahedra,  a cornercorner with one Ru(5)O6 octahedra,  a cornercorner with one Ru(7)O6 octahedra,  a cornercorner with one Ru(8)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the eleventh Li site, Li(11) is bonded to one O(15), one O(19), one O(20), one O(22), one O(23), and one O(24) atom to form LiO6 octahedra that share  a cornercorner with one Ru(1)O6 octahedra,  a cornercorner with one Ru(2)O6 octahedra,  a cornercorner with one Ru(3)O6 octahedra,  a cornercorner with one Ru(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. There are eight inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(17), one O(2), one O(23), one O(3), one O(8), and one O(9) atom to form RuO6 octahedra that share  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Ru(2)O6 octahedra, and edges with two equivalent Ru(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Ru site, Ru(2) is bonded to one O(10), one O(15), one O(18), one O(3), one O(7), and one O(9) atom to form RuO6 octahedra that share  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Ru(1)O6 octahedra, and edges with two equivalent Ru(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. In the third Ru site, Ru(3) is bonded to one O(1), one O(11), one O(24), one O(4), one O(5), and one O(6) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Ru(6)O6 octahedra, and edges with two equivalent Ru(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the fourth Ru site, Ru(4) is bonded to one O(11), one O(12), one O(13), one O(4), one O(5), and one O(6) atom to form RuO6 octahedra that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Ru(5)O6 octahedra, and edges with two equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the fifth Ru site, Ru(5) is bonded to one O(12), one O(13), one O(14), one O(19), one O(20), and one O(21) atom to form RuO6 octahedra that share  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(4)O6 octahedra, and edges with two equivalent Ru(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the sixth Ru site, Ru(6) is bonded to one O(1), one O(14), one O(19), one O(20), one O(21), and one O(24) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(11)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(3)O6 octahedra, and edges with two equivalent Ru(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. In the seventh Ru site, Ru(7) is bonded to one O(10), one O(15), one O(16), one O(18), one O(22), and one O(7) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(8)O6 octahedra, and edges with two equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the eighth Ru site, Ru(8) is bonded to one O(16), one O(17), one O(2), one O(22), one O(23), and one O(8) atom to form RuO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(10)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Ru(7)O6 octahedra, and edges with two equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ru(3), and one Ru(6) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ru(1), and one Ru(8) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), one Ru(1), and one Ru(2) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourth O site, O(4) is bonded to one Li(10), one Li(3), one Li(4), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(5), one Li(6), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(5), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the seventh O site, O(7) is bonded to one Li(5), one Li(6), one Li(9), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eighth O site, O(8) is bonded to one Li(10), one Li(3), one Li(4), one Ru(1), and one Ru(8) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the ninth O site, O(9) is bonded to one Li(3), one Li(4), one Li(7), one Ru(1), and one Ru(2) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(5), one Li(6), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Li(7), one Ru(3), and one Ru(4) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twelfth O site, O(12) is bonded to one Li(3), one Li(7), one Li(8), one Ru(4), and one Ru(5) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Li(9), one Ru(4), and one Ru(5) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(9), one Ru(5), and one Ru(6) atom. In the fifteenth O site, O(15) is bonded to one Li(11), one Li(7), one Li(8), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(9), one Ru(7), and one Ru(8) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(9), one Ru(1), and one Ru(8) atom. In the eighteenth O site, O(18) is bonded to one Li(3), one Li(7), one Li(8), one Ru(2), and one Ru(7) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Li(8), one Ru(5), and one Ru(6) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twentieth O site, O(20) is bonded to one Li(11), one Li(7), one Li(8), one Ru(5), and one Ru(6) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(9), one Ru(5), and one Ru(6) atom. In the twenty-second O site, O(22) is bonded to one Li(10), one Li(11), one Li(8), one Ru(7), and one Ru(8) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-third O site, O(23) is bonded to one Li(10), one Li(11), one Li(4), one Ru(1), and one Ru(8) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-fourth O site, O(24) is bonded to one Li(10), one Li(11), one Li(4), one Ru(3), and one Ru(6) atom to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. is represented by the CIF file [CIF]
data_Li11(RuO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.092
_cell_length_b   8.780
_cell_length_c   9.959
_cell_angle_alpha   98.748
_cell_angle_beta   94.615
_cell_angle_gamma   91.464
_symmetry_Int_Tables_number   1
_cell_volume   438.339
_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  0.611  0.804  0.249  1.0
  Li  Li1  1  0.182  0.963  0.257  1.0
  Li  Li2  1  0.890  0.701  0.750  1.0
  Li  Li3  1  0.384  0.872  0.752  1.0
  Li  Li4  1  0.116  0.627  0.250  1.0
  Li  Li5  1  0.646  0.426  0.244  1.0
  Li  Li6  1  0.345  0.551  0.746  1.0
  Li  Li7  1  0.881  0.375  0.748  1.0
  Li  Li8  1  0.104  0.294  0.251  1.0
  Li  Li9  1  0.847  0.052  0.753  1.0
  Li  Li10  1  0.391  0.202  0.749  1.0
  Ru  Ru11  1  0.775  0.926  0.004  1.0
  Ru  Ru12  1  0.720  0.574  0.998  1.0
  Ru  Ru13  1  0.003  0.849  0.502  1.0
  Ru  Ru14  1  0.501  0.661  0.498  1.0
  Ru  Ru15  1  0.499  0.338  0.500  1.0
  Ru  Ru16  1  0.991  0.145  0.499  1.0
  Ru  Ru17  1  0.278  0.430  0.999  1.0
  Ru  Ru18  1  0.233  0.078  0.001  1.0
  O  O19  1  0.839  0.969  0.369  1.0
  O  O20  1  0.456  0.946  0.104  1.0
  O  O21  1  0.904  0.766  0.110  1.0
  O  O22  1  0.703  0.842  0.616  1.0
  O  O23  1  0.806  0.664  0.389  1.0
  O  O24  1  0.302  0.804  0.384  1.0
  O  O25  1  0.955  0.449  0.110  1.0
  O  O26  1  0.045  0.908  0.868  1.0
  O  O27  1  0.591  0.733  0.887  1.0
  O  O28  1  0.457  0.598  0.133  1.0
  O  O29  1  0.199  0.702  0.613  1.0
  O  O30  1  0.654  0.524  0.627  1.0
  O  O31  1  0.348  0.473  0.371  1.0
  O  O32  1  0.805  0.296  0.396  1.0
  O  O33  1  0.543  0.405  0.864  1.0
  O  O34  1  0.403  0.272  0.105  1.0
  O  O35  1  0.969  0.091  0.132  1.0
  O  O36  1  0.041  0.553  0.886  1.0
  O  O37  1  0.698  0.198  0.616  1.0
  O  O38  1  0.196  0.332  0.611  1.0
  O  O39  1  0.289  0.161  0.394  1.0
  O  O40  1  0.099  0.235  0.890  1.0
  O  O41  1  0.553  0.051  0.888  1.0
  O  O42  1  0.165  0.025  0.635  1.0
[/CIF]
.