The structure described by LiZr2(SeO)2 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Se(2) and one O(1) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Se(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Se(2), four equivalent Se(1), and two equivalent O(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zr(1) and four equivalent Zr(2) atoms to form distorted SeZr5 square pyramids that share corners with four equivalent Se(1)Zr5 square pyramids, corners with four equivalent O(2)Zr4 trigonal pyramids, edges with four equivalent Se(1)Zr5 square pyramids, and faces with two equivalent O(2)Zr4 trigonal pyramids. In the second Se site, Se(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Zr(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent Se(1)Zr5 square pyramids, corners with four equivalent O(2)Zr4 trigonal pyramids, and faces with two equivalent Se(1)Zr5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2(SeO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   3.432
_cell_length_c   9.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.536
_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  0.250  0.750  0.322  1.0
  Zr  Zr1  1  0.250  0.250  0.995  1.0
  Zr  Zr2  1  0.750  0.750  0.748  1.0
  Se  Se3  1  0.250  0.250  0.693  1.0
  Se  Se4  1  0.750  0.750  0.456  1.0
  O  O5  1  0.250  0.750  0.112  1.0
  O  O6  1  0.750  0.250  0.933  1.0
[/CIF]
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The structure described by LiZr2(SeO)2 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Se(2) and one O(1) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Se(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Se(2), four equivalent Se(1), and two equivalent O(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zr(1) and four equivalent Zr(2) atoms to form distorted SeZr5 square pyramids that share corners with four equivalent Se(1)Zr5 square pyramids, corners with four equivalent O(2)Zr4 trigonal pyramids, edges with four equivalent Se(1)Zr5 square pyramids, and faces with two equivalent O(2)Zr4 trigonal pyramids. In the second Se site, Se(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Zr(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent Se(1)Zr5 square pyramids, corners with four equivalent O(2)Zr4 trigonal pyramids, and faces with two equivalent Se(1)Zr5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2(SeO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   3.432
_cell_length_c   9.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.536
_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  0.250  0.750  0.322  1.0
  Zr  Zr1  1  0.250  0.250  0.995  1.0
  Zr  Zr2  1  0.750  0.750  0.748  1.0
  Se  Se3  1  0.250  0.250  0.693  1.0
  Se  Se4  1  0.750  0.750  0.456  1.0
  O  O5  1  0.250  0.750  0.112  1.0
  O  O6  1  0.750  0.250  0.933  1.0
[/CIF]
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