The material structure described by CaGeO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing GeO4 tetrahedra. In the second Ge site, Ge(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form corner-sharing GeO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Ge(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ge(1), and one Ge(2) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and one Ge(2) atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ge(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.014
_cell_length_b   7.014
_cell_length_c   11.000
_cell_angle_alpha   71.992
_cell_angle_beta   71.992
_cell_angle_gamma   60.203
_symmetry_Int_Tables_number   1
_cell_volume   438.538
_cell_formula_units_Z   6
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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.329  0.845  0.501  1.0
  Ca  Ca2  1  0.155  0.671  0.999  1.0
  Ca  Ca3  1  0.845  0.329  0.001  1.0
  Ca  Ca4  1  0.671  0.155  0.499  1.0
  Ca  Ca5  1  0.500  0.000  0.000  1.0
  Ge  Ge6  1  0.581  0.687  0.755  1.0
  Ge  Ge7  1  0.852  0.148  0.750  1.0
  Ge  Ge8  1  0.687  0.581  0.255  1.0
  Ge  Ge9  1  0.313  0.419  0.745  1.0
  Ge  Ge10  1  0.148  0.852  0.250  1.0
  Ge  Ge11  1  0.419  0.313  0.245  1.0
  O  O12  1  0.632  0.832  0.600  1.0
  O  O13  1  0.529  0.721  0.913  1.0
  O  O14  1  0.828  0.418  0.752  1.0
  O  O15  1  0.832  0.632  0.100  1.0
  O  O16  1  0.721  0.529  0.413  1.0
  O  O17  1  0.997  0.110  0.595  1.0
  O  O18  1  0.336  0.664  0.750  1.0
  O  O19  1  0.890  0.003  0.905  1.0
  O  O20  1  0.418  0.828  0.252  1.0
  O  O21  1  0.582  0.172  0.748  1.0
  O  O22  1  0.110  0.997  0.095  1.0
  O  O23  1  0.664  0.336  0.250  1.0
  O  O24  1  0.003  0.890  0.405  1.0
  O  O25  1  0.279  0.471  0.587  1.0
  O  O26  1  0.168  0.368  0.900  1.0
  O  O27  1  0.172  0.582  0.248  1.0
  O  O28  1  0.471  0.279  0.087  1.0
  O  O29  1  0.368  0.168  0.400  1.0
[/CIF]
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The material structure described by CaGeO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a distorted body-centered cubic geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing GeO4 tetrahedra. In the second Ge site, Ge(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form corner-sharing GeO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(2), and one Ge(1) atom. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ge(1), and one Ge(2) atom. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and one Ge(2) atom to form a mixture of distorted corner and edge-sharing OCa3Ge tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ge(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaGeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.014
_cell_length_b   7.014
_cell_length_c   11.000
_cell_angle_alpha   71.992
_cell_angle_beta   71.992
_cell_angle_gamma   60.203
_symmetry_Int_Tables_number   1
_cell_volume   438.538
_cell_formula_units_Z   6
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
  Ca  Ca0  1  0.000  0.500  0.500  1.0
  Ca  Ca1  1  0.329  0.845  0.501  1.0
  Ca  Ca2  1  0.155  0.671  0.999  1.0
  Ca  Ca3  1  0.845  0.329  0.001  1.0
  Ca  Ca4  1  0.671  0.155  0.499  1.0
  Ca  Ca5  1  0.500  0.000  0.000  1.0
  Ge  Ge6  1  0.581  0.687  0.755  1.0
  Ge  Ge7  1  0.852  0.148  0.750  1.0
  Ge  Ge8  1  0.687  0.581  0.255  1.0
  Ge  Ge9  1  0.313  0.419  0.745  1.0
  Ge  Ge10  1  0.148  0.852  0.250  1.0
  Ge  Ge11  1  0.419  0.313  0.245  1.0
  O  O12  1  0.632  0.832  0.600  1.0
  O  O13  1  0.529  0.721  0.913  1.0
  O  O14  1  0.828  0.418  0.752  1.0
  O  O15  1  0.832  0.632  0.100  1.0
  O  O16  1  0.721  0.529  0.413  1.0
  O  O17  1  0.997  0.110  0.595  1.0
  O  O18  1  0.336  0.664  0.750  1.0
  O  O19  1  0.890  0.003  0.905  1.0
  O  O20  1  0.418  0.828  0.252  1.0
  O  O21  1  0.582  0.172  0.748  1.0
  O  O22  1  0.110  0.997  0.095  1.0
  O  O23  1  0.664  0.336  0.250  1.0
  O  O24  1  0.003  0.890  0.405  1.0
  O  O25  1  0.279  0.471  0.587  1.0
  O  O26  1  0.168  0.368  0.900  1.0
  O  O27  1  0.172  0.582  0.248  1.0
  O  O28  1  0.471  0.279  0.087  1.0
  O  O29  1  0.368  0.168  0.400  1.0
[/CIF]
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