The material structure described by LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra and corners with four equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the second Ru site, Ru(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Ru site, Ru(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Sr(1), two equivalent Sr(2), and one Ru(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ru(1), and one Ru(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ru(1), and one Ru(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Sr(1), two equivalent Sr(2), and one Ru(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Sr(1), two equivalent Sr(2), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ru(1), and one Ru(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Li(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.611
_cell_length_c   7.974
_cell_angle_alpha   89.888
_cell_angle_beta   89.729
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   248.457
_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  0.511  0.503  0.767  1.0
  Sr  Sr1  1  0.013  0.007  0.768  1.0
  Sr  Sr2  1  0.489  0.497  0.233  1.0
  Sr  Sr3  1  0.987  0.993  0.232  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Ru  Ru5  1  0.000  0.500  0.500  1.0
  Ru  Ru6  1  0.500  0.000  0.500  1.0
  Ru  Ru7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.747  0.733  0.025  1.0
  O  O9  1  0.221  0.776  0.468  1.0
  O  O10  1  0.278  0.280  0.537  1.0
  O  O11  1  0.764  0.250  0.978  1.0
  O  O12  1  0.253  0.267  0.975  1.0
  O  O13  1  0.779  0.224  0.532  1.0
  O  O14  1  0.722  0.720  0.463  1.0
  O  O15  1  0.236  0.750  0.022  1.0
  O  O16  1  0.500  0.948  0.737  1.0
  O  O17  1  0.993  0.564  0.750  1.0
  O  O18  1  0.500  0.052  0.263  1.0
  O  O19  1  0.007  0.436  0.250  1.0
[/CIF]
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The material structure described by LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra and corners with four equivalent Ru(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-17°. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. In the second Ru site, Ru(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Ru site, Ru(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-20°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Sr(1), two equivalent Sr(2), and one Ru(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ru(1), and one Ru(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ru(1), and one Ru(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Sr(1), two equivalent Sr(2), and one Ru(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Sr(1), two equivalent Sr(2), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ru(1), and one Ru(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Li(RuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.552
_cell_length_b   5.611
_cell_length_c   7.974
_cell_angle_alpha   89.888
_cell_angle_beta   89.729
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   248.457
_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  0.511  0.503  0.767  1.0
  Sr  Sr1  1  0.013  0.007  0.768  1.0
  Sr  Sr2  1  0.489  0.497  0.233  1.0
  Sr  Sr3  1  0.987  0.993  0.232  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Ru  Ru5  1  0.000  0.500  0.500  1.0
  Ru  Ru6  1  0.500  0.000  0.500  1.0
  Ru  Ru7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.747  0.733  0.025  1.0
  O  O9  1  0.221  0.776  0.468  1.0
  O  O10  1  0.278  0.280  0.537  1.0
  O  O11  1  0.764  0.250  0.978  1.0
  O  O12  1  0.253  0.267  0.975  1.0
  O  O13  1  0.779  0.224  0.532  1.0
  O  O14  1  0.722  0.720  0.463  1.0
  O  O15  1  0.236  0.750  0.022  1.0
  O  O16  1  0.500  0.948  0.737  1.0
  O  O17  1  0.993  0.564  0.750  1.0
  O  O18  1  0.500  0.052  0.263  1.0
  O  O19  1  0.007  0.436  0.250  1.0
[/CIF]
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