The material described by Rb2ZrO3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent Rb(2)O7 pentagonal bipyramids, corners with five equivalent Zr(1)O4 tetrahedra, corners with two equivalent Rb(1)O5 trigonal bipyramids, edges with four equivalent Rb(2)O7 pentagonal bipyramids, and edges with three equivalent Rb(1)O5 trigonal bipyramids. In the second Rb site, Rb(2) is bonded to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent Rb(2)O7 pentagonal bipyramids,  a cornercorner with one Zr(1)O4 tetrahedra, corners with four equivalent Rb(1)O5 trigonal bipyramids, edges with three equivalent Rb(2)O7 pentagonal bipyramids, edges with four equivalent Zr(1)O4 tetrahedra, and edges with four equivalent Rb(1)O5 trigonal bipyramids. Zr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form ZrO4 tetrahedra that share  a cornercorner with one Rb(2)O7 pentagonal bipyramid, corners with two equivalent Zr(1)O4 tetrahedra, corners with five equivalent Rb(1)O5 trigonal bipyramids, and edges with four equivalent Rb(2)O7 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Rb(2), three equivalent Rb(1), and one Zr(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Rb(1), three equivalent Rb(2), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Rb2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   13.939
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.152
_symmetry_Int_Tables_number   1
_cell_volume   561.583
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.946  0.054  0.134  1.0
  Rb  Rb1  1  0.871  0.129  0.573  1.0
  Rb  Rb2  1  0.446  0.554  0.366  1.0
  Rb  Rb3  1  0.629  0.371  0.073  1.0
  Rb  Rb4  1  0.554  0.446  0.634  1.0
  Rb  Rb5  1  0.054  0.946  0.866  1.0
  Rb  Rb6  1  0.371  0.629  0.927  1.0
  Rb  Rb7  1  0.129  0.871  0.427  1.0
  Zr  Zr8  1  0.755  0.245  0.333  1.0
  Zr  Zr9  1  0.745  0.255  0.833  1.0
  Zr  Zr10  1  0.255  0.745  0.167  1.0
  Zr  Zr11  1  0.245  0.755  0.667  1.0
  O  O12  1  0.470  0.030  0.250  1.0
  O  O13  1  0.030  0.470  0.750  1.0
  O  O14  1  0.907  0.093  0.366  1.0
  O  O15  1  0.663  0.337  0.446  1.0
  O  O16  1  0.337  0.663  0.554  1.0
  O  O17  1  0.593  0.407  0.866  1.0
  O  O18  1  0.837  0.163  0.946  1.0
  O  O19  1  0.163  0.837  0.054  1.0
  O  O20  1  0.407  0.593  0.134  1.0
  O  O21  1  0.093  0.907  0.634  1.0
  O  O22  1  0.970  0.530  0.250  1.0
  O  O23  1  0.530  0.970  0.750  1.0
[/CIF]
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The material described by Rb2ZrO3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to two equivalent O(3) and three equivalent O(2) atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent Rb(2)O7 pentagonal bipyramids, corners with five equivalent Zr(1)O4 tetrahedra, corners with two equivalent Rb(1)O5 trigonal bipyramids, edges with four equivalent Rb(2)O7 pentagonal bipyramids, and edges with three equivalent Rb(1)O5 trigonal bipyramids. In the second Rb site, Rb(2) is bonded to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent Rb(2)O7 pentagonal bipyramids,  a cornercorner with one Zr(1)O4 tetrahedra, corners with four equivalent Rb(1)O5 trigonal bipyramids, edges with three equivalent Rb(2)O7 pentagonal bipyramids, edges with four equivalent Zr(1)O4 tetrahedra, and edges with four equivalent Rb(1)O5 trigonal bipyramids. Zr(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form ZrO4 tetrahedra that share  a cornercorner with one Rb(2)O7 pentagonal bipyramid, corners with two equivalent Zr(1)O4 tetrahedra, corners with five equivalent Rb(1)O5 trigonal bipyramids, and edges with four equivalent Rb(2)O7 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Rb(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Rb(2), three equivalent Rb(1), and one Zr(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Rb(1), three equivalent Rb(2), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Rb2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   13.939
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.152
_symmetry_Int_Tables_number   1
_cell_volume   561.583
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.946  0.054  0.134  1.0
  Rb  Rb1  1  0.871  0.129  0.573  1.0
  Rb  Rb2  1  0.446  0.554  0.366  1.0
  Rb  Rb3  1  0.629  0.371  0.073  1.0
  Rb  Rb4  1  0.554  0.446  0.634  1.0
  Rb  Rb5  1  0.054  0.946  0.866  1.0
  Rb  Rb6  1  0.371  0.629  0.927  1.0
  Rb  Rb7  1  0.129  0.871  0.427  1.0
  Zr  Zr8  1  0.755  0.245  0.333  1.0
  Zr  Zr9  1  0.745  0.255  0.833  1.0
  Zr  Zr10  1  0.255  0.745  0.167  1.0
  Zr  Zr11  1  0.245  0.755  0.667  1.0
  O  O12  1  0.470  0.030  0.250  1.0
  O  O13  1  0.030  0.470  0.750  1.0
  O  O14  1  0.907  0.093  0.366  1.0
  O  O15  1  0.663  0.337  0.446  1.0
  O  O16  1  0.337  0.663  0.554  1.0
  O  O17  1  0.593  0.407  0.866  1.0
  O  O18  1  0.837  0.163  0.946  1.0
  O  O19  1  0.163  0.837  0.054  1.0
  O  O20  1  0.407  0.593  0.134  1.0
  O  O21  1  0.093  0.907  0.634  1.0
  O  O22  1  0.970  0.530  0.250  1.0
  O  O23  1  0.530  0.970  0.750  1.0
[/CIF]
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