The material described by Ba2GeO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BaO6 octahedra that share corners with four equivalent Ba(2)O6 pentagonal pyramids, corners with two equivalent Ge(1)O4 tetrahedra, edges with two equivalent Ba(1)O6 octahedra, edges with two equivalent Ba(2)O6 pentagonal pyramids, and edges with two equivalent Ge(1)O4 tetrahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form distorted BaO6 pentagonal pyramids that share corners with four equivalent Ba(1)O6 octahedra, corners with four equivalent Ba(2)O6 pentagonal pyramids, corners with four equivalent Ge(1)O4 tetrahedra, edges with two equivalent Ba(1)O6 octahedra, and  an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-76°. Ge(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form GeO4 tetrahedra that share corners with two equivalent Ba(1)O6 octahedra, corners with four equivalent Ba(2)O6 pentagonal pyramids, edges with two equivalent Ba(1)O6 octahedra, and  an edgeedge with one Ba(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), two equivalent Ba(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_Ba2GeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   7.858
_cell_length_c   12.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.754
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.986  0.250  0.716  1.0
  Ba  Ba3  1  0.514  0.250  0.216  1.0
  Ba  Ba4  1  0.500  0.000  0.500  1.0
  Ba  Ba5  1  0.500  0.500  0.500  1.0
  Ba  Ba6  1  0.486  0.750  0.784  1.0
  Ba  Ba7  1  0.014  0.750  0.284  1.0
  Ge  Ge8  1  0.929  0.750  0.600  1.0
  Ge  Ge9  1  0.571  0.750  0.100  1.0
  Ge  Ge10  1  0.429  0.250  0.900  1.0
  Ge  Ge11  1  0.071  0.250  0.400  1.0
  O  O12  1  0.809  0.750  0.469  1.0
  O  O13  1  0.804  0.932  0.663  1.0
  O  O14  1  0.804  0.568  0.663  1.0
  O  O15  1  0.742  0.250  0.905  1.0
  O  O16  1  0.758  0.250  0.405  1.0
  O  O17  1  0.696  0.932  0.163  1.0
  O  O18  1  0.696  0.568  0.163  1.0
  O  O19  1  0.691  0.750  0.969  1.0
  O  O20  1  0.309  0.250  0.031  1.0
  O  O21  1  0.304  0.432  0.837  1.0
  O  O22  1  0.304  0.068  0.837  1.0
  O  O23  1  0.242  0.750  0.595  1.0
  O  O24  1  0.258  0.750  0.095  1.0
  O  O25  1  0.196  0.432  0.337  1.0
  O  O26  1  0.196  0.068  0.337  1.0
  O  O27  1  0.191  0.250  0.531  1.0
[/CIF]
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The material described by Ba2GeO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BaO6 octahedra that share corners with four equivalent Ba(2)O6 pentagonal pyramids, corners with two equivalent Ge(1)O4 tetrahedra, edges with two equivalent Ba(1)O6 octahedra, edges with two equivalent Ba(2)O6 pentagonal pyramids, and edges with two equivalent Ge(1)O4 tetrahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form distorted BaO6 pentagonal pyramids that share corners with four equivalent Ba(1)O6 octahedra, corners with four equivalent Ba(2)O6 pentagonal pyramids, corners with four equivalent Ge(1)O4 tetrahedra, edges with two equivalent Ba(1)O6 octahedra, and  an edgeedge with one Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-76°. Ge(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form GeO4 tetrahedra that share corners with two equivalent Ba(1)O6 octahedra, corners with four equivalent Ba(2)O6 pentagonal pyramids, edges with two equivalent Ba(1)O6 octahedra, and  an edgeedge with one Ba(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), two equivalent Ba(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent Ba(2), and one Ge(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ge(1) atom. is represented by the CIF file [CIF]
data_Ba2GeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   7.858
_cell_length_c   12.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.754
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.986  0.250  0.716  1.0
  Ba  Ba3  1  0.514  0.250  0.216  1.0
  Ba  Ba4  1  0.500  0.000  0.500  1.0
  Ba  Ba5  1  0.500  0.500  0.500  1.0
  Ba  Ba6  1  0.486  0.750  0.784  1.0
  Ba  Ba7  1  0.014  0.750  0.284  1.0
  Ge  Ge8  1  0.929  0.750  0.600  1.0
  Ge  Ge9  1  0.571  0.750  0.100  1.0
  Ge  Ge10  1  0.429  0.250  0.900  1.0
  Ge  Ge11  1  0.071  0.250  0.400  1.0
  O  O12  1  0.809  0.750  0.469  1.0
  O  O13  1  0.804  0.932  0.663  1.0
  O  O14  1  0.804  0.568  0.663  1.0
  O  O15  1  0.742  0.250  0.905  1.0
  O  O16  1  0.758  0.250  0.405  1.0
  O  O17  1  0.696  0.932  0.163  1.0
  O  O18  1  0.696  0.568  0.163  1.0
  O  O19  1  0.691  0.750  0.969  1.0
  O  O20  1  0.309  0.250  0.031  1.0
  O  O21  1  0.304  0.432  0.837  1.0
  O  O22  1  0.304  0.068  0.837  1.0
  O  O23  1  0.242  0.750  0.595  1.0
  O  O24  1  0.258  0.750  0.095  1.0
  O  O25  1  0.196  0.432  0.337  1.0
  O  O26  1  0.196  0.068  0.337  1.0
  O  O27  1  0.191  0.250  0.531  1.0
[/CIF]
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