The compound described by Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(11), two equivalent O(12), two equivalent O(6), and four equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(7), two equivalent O(8), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(8), two equivalent O(9), and four equivalent O(11) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to one O(4), one O(6), two equivalent O(3), two equivalent O(7), two equivalent O(9), and four equivalent O(12) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(10), and two equivalent O(7) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(7) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. In the second Lu site, Lu(2) is bonded to one O(2), one O(5), two equivalent O(11), and two equivalent O(8) atoms to form LuO6 octahedra that share corners with three equivalent Bi(2)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Lu site, Lu(3) is bonded to one O(3), one O(6), two equivalent O(12), and two equivalent O(9) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3), one O(4), two equivalent O(12), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the second Bi site, Bi(2) is bonded to one O(1), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. In the third Bi site, Bi(3) is bonded to one O(2), one O(6), two equivalent O(11), and two equivalent O(9) atoms to form BiO6 octahedra that share corners with three equivalent Lu(2)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Sr(2), one Lu(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Lu(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(4), one Sr(1), one Lu(3), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), one Lu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), two equivalent Sr(2), one Lu(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Sr(1), one Lu(1), and one Bi(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Sr(2), one Lu(2), and one Bi(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Sr(1), one Lu(1), and one Bi(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(3), one Sr(2), one Lu(2), and one Bi(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(4), one Lu(3), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Sr2Lu3(BiO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.044
_cell_length_c   14.820
_cell_angle_alpha   89.565
_cell_angle_beta   89.565
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   468.840
_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
  Ba  Ba0  1  0.000  0.000  0.752  1.0
  Ba  Ba1  1  0.998  0.998  0.249  1.0
  Ba  Ba2  1  0.331  0.331  0.581  1.0
  Ba  Ba3  1  0.665  0.665  0.917  1.0
  Sr  Sr4  1  0.337  0.337  0.087  1.0
  Sr  Sr5  1  0.670  0.670  0.422  1.0
  Lu  Lu6  1  0.667  0.667  0.167  1.0
  Lu  Lu7  1  1.000  1.000  0.498  1.0
  Lu  Lu8  1  0.334  0.334  0.835  1.0
  Bi  Bi9  1  1.000  1.000  0.002  1.0
  Bi  Bi10  1  0.334  0.334  0.333  1.0
  Bi  Bi11  1  0.667  0.667  0.666  1.0
  O  O12  1  0.526  0.526  0.279  1.0
  O  O13  1  0.852  0.852  0.604  1.0
  O  O14  1  0.190  0.190  0.945  1.0
  O  O15  1  0.815  0.815  0.063  1.0
  O  O16  1  0.149  0.149  0.395  1.0
  O  O17  1  0.483  0.483  0.729  1.0
  O  O18  1  0.799  0.309  0.093  1.0
  O  O19  1  0.133  0.641  0.425  1.0
  O  O20  1  0.478  0.977  0.759  1.0
  O  O21  1  0.035  0.516  0.235  1.0
  O  O22  1  0.365  0.849  0.569  1.0
  O  O23  1  0.694  0.187  0.907  1.0
  O  O24  1  0.516  0.035  0.235  1.0
  O  O25  1  0.849  0.365  0.569  1.0
  O  O26  1  0.187  0.694  0.907  1.0
  O  O27  1  0.309  0.799  0.093  1.0
  O  O28  1  0.641  0.133  0.425  1.0
  O  O29  1  0.977  0.478  0.759  1.0
[/CIF]
.
The compound described by Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(11), two equivalent O(12), two equivalent O(6), and four equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(7), two equivalent O(8), and four equivalent O(10) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(5), one O(6), two equivalent O(2), two equivalent O(8), two equivalent O(9), and four equivalent O(11) atoms. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to one O(4), one O(6), two equivalent O(3), two equivalent O(7), two equivalent O(9), and four equivalent O(12) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(10), and two equivalent O(7) atoms. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(11), two equivalent O(5), and two equivalent O(8) atoms. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one O(1), one O(4), two equivalent O(10), and two equivalent O(7) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-27°. In the second Lu site, Lu(2) is bonded to one O(2), one O(5), two equivalent O(11), and two equivalent O(8) atoms to form LuO6 octahedra that share corners with three equivalent Bi(2)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Lu site, Lu(3) is bonded to one O(3), one O(6), two equivalent O(12), and two equivalent O(9) atoms to form LuO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-25°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(3), one O(4), two equivalent O(12), and two equivalent O(7) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-25°. In the second Bi site, Bi(2) is bonded to one O(1), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form BiO6 octahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with three equivalent Lu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-27°. In the third Bi site, Bi(3) is bonded to one O(2), one O(6), two equivalent O(11), and two equivalent O(9) atoms to form BiO6 octahedra that share corners with three equivalent Lu(2)O6 octahedra and corners with three equivalent Lu(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(2), one Sr(2), one Lu(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Lu(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(4), one Sr(1), one Lu(3), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), one Lu(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), two equivalent Sr(2), one Lu(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(4), one Sr(1), one Lu(1), and one Bi(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Sr(2), one Lu(2), and one Bi(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Lu(3), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Sr(1), one Lu(1), and one Bi(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(3), one Sr(2), one Lu(2), and one Bi(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(4), one Lu(3), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Sr2Lu3(BiO6)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.044
_cell_length_c   14.820
_cell_angle_alpha   89.565
_cell_angle_beta   89.565
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   468.840
_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
  Ba  Ba0  1  0.000  0.000  0.752  1.0
  Ba  Ba1  1  0.998  0.998  0.249  1.0
  Ba  Ba2  1  0.331  0.331  0.581  1.0
  Ba  Ba3  1  0.665  0.665  0.917  1.0
  Sr  Sr4  1  0.337  0.337  0.087  1.0
  Sr  Sr5  1  0.670  0.670  0.422  1.0
  Lu  Lu6  1  0.667  0.667  0.167  1.0
  Lu  Lu7  1  1.000  1.000  0.498  1.0
  Lu  Lu8  1  0.334  0.334  0.835  1.0
  Bi  Bi9  1  1.000  1.000  0.002  1.0
  Bi  Bi10  1  0.334  0.334  0.333  1.0
  Bi  Bi11  1  0.667  0.667  0.666  1.0
  O  O12  1  0.526  0.526  0.279  1.0
  O  O13  1  0.852  0.852  0.604  1.0
  O  O14  1  0.190  0.190  0.945  1.0
  O  O15  1  0.815  0.815  0.063  1.0
  O  O16  1  0.149  0.149  0.395  1.0
  O  O17  1  0.483  0.483  0.729  1.0
  O  O18  1  0.799  0.309  0.093  1.0
  O  O19  1  0.133  0.641  0.425  1.0
  O  O20  1  0.478  0.977  0.759  1.0
  O  O21  1  0.035  0.516  0.235  1.0
  O  O22  1  0.365  0.849  0.569  1.0
  O  O23  1  0.694  0.187  0.907  1.0
  O  O24  1  0.516  0.035  0.235  1.0
  O  O25  1  0.849  0.365  0.569  1.0
  O  O26  1  0.187  0.694  0.907  1.0
  O  O27  1  0.309  0.799  0.093  1.0
  O  O28  1  0.641  0.133  0.425  1.0
  O  O29  1  0.977  0.478  0.759  1.0
[/CIF]
.