The structure described by CaIn4(Ge2O7)2 crystallizes in the orthorhombic Imm2 space group. Ca(1) is bonded to one O(4), one O(5), and four equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent In(1)O8 hexagonal bipyramids and corners with six equivalent In(2)O8 hexagonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(5), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form distorted InO8 hexagonal bipyramids that share corners with three equivalent Ca(1)O6 octahedra, edges with two equivalent In(1)O8 hexagonal bipyramids, and edges with four equivalent In(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second In site, In(2) is bonded to one O(1), one O(2), one O(4), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form distorted InO8 hexagonal bipyramids that share corners with three equivalent Ca(1)O6 octahedra, edges with two equivalent In(2)O8 hexagonal bipyramids, and edges with four equivalent In(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 6-coordinate geometry to one O(4), one O(7), two equivalent O(3), and two equivalent O(6) atoms. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to one O(5), one O(8), two equivalent O(3), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form corner-sharing OIn4 tetrahedra. In the second O site, O(2) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form corner-sharing OIn4 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one In(1), one In(2), one Ge(1), and one Ge(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent In(2), and two equivalent Ge(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent In(1), and two equivalent Ge(2) atoms. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one In(1), one In(2), one Ge(1), and one Ge(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to two equivalent In(2) and two equivalent Ge(1) atoms. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent In(1) and two equivalent Ge(2) atoms. is represented by the CIF card [CIF]
data_CaIn4(Ge2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.372
_cell_length_b   7.372
_cell_length_c   7.388
_cell_angle_alpha   59.927
_cell_angle_beta   59.927
_cell_angle_gamma   59.871
_symmetry_Int_Tables_number   1
_cell_volume   283.319
_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
  Ca  Ca0  1  0.123  0.123  0.127  1.0
  In  In1  1  0.502  0.502  0.995  1.0
  In  In2  1  0.502  0.995  0.501  1.0
  In  In3  1  0.995  0.502  0.501  1.0
  In  In4  1  0.502  0.502  0.501  1.0
  Ge  Ge5  1  0.984  0.984  0.550  1.0
  Ge  Ge6  1  0.984  0.548  0.984  1.0
  Ge  Ge7  1  0.548  0.984  0.984  1.0
  Ge  Ge8  1  0.984  0.984  0.983  1.0
  O  O9  1  0.375  0.375  0.375  1.0
  O  O10  1  0.624  0.624  0.626  1.0
  O  O11  1  0.338  0.911  0.912  1.0
  O  O12  1  0.911  0.338  0.338  1.0
  O  O13  1  0.911  0.338  0.912  1.0
  O  O14  1  0.338  0.911  0.338  1.0
  O  O15  1  0.910  0.910  0.340  1.0
  O  O16  1  0.337  0.337  0.913  1.0
  O  O17  1  0.679  0.071  0.070  1.0
  O  O18  1  0.071  0.679  0.680  1.0
  O  O19  1  0.071  0.679  0.070  1.0
  O  O20  1  0.679  0.071  0.680  1.0
  O  O21  1  0.071  0.071  0.679  1.0
  O  O22  1  0.679  0.679  0.071  1.0
[/CIF]
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The structure described by CaIn4(Ge2O7)2 crystallizes in the orthorhombic Imm2 space group. Ca(1) is bonded to one O(4), one O(5), and four equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent In(1)O8 hexagonal bipyramids and corners with six equivalent In(2)O8 hexagonal bipyramids. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(5), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form distorted InO8 hexagonal bipyramids that share corners with three equivalent Ca(1)O6 octahedra, edges with two equivalent In(1)O8 hexagonal bipyramids, and edges with four equivalent In(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second In site, In(2) is bonded to one O(1), one O(2), one O(4), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form distorted InO8 hexagonal bipyramids that share corners with three equivalent Ca(1)O6 octahedra, edges with two equivalent In(2)O8 hexagonal bipyramids, and edges with four equivalent In(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 6-coordinate geometry to one O(4), one O(7), two equivalent O(3), and two equivalent O(6) atoms. In the second Ge site, Ge(2) is bonded in a 6-coordinate geometry to one O(5), one O(8), two equivalent O(3), and two equivalent O(6) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form corner-sharing OIn4 tetrahedra. In the second O site, O(2) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form corner-sharing OIn4 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one In(1), one In(2), one Ge(1), and one Ge(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent In(2), and two equivalent Ge(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent In(1), and two equivalent Ge(2) atoms. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one In(1), one In(2), one Ge(1), and one Ge(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to two equivalent In(2) and two equivalent Ge(1) atoms. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to two equivalent In(1) and two equivalent Ge(2) atoms. is represented by the CIF card [CIF]
data_CaIn4(Ge2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.372
_cell_length_b   7.372
_cell_length_c   7.388
_cell_angle_alpha   59.927
_cell_angle_beta   59.927
_cell_angle_gamma   59.871
_symmetry_Int_Tables_number   1
_cell_volume   283.319
_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
  Ca  Ca0  1  0.123  0.123  0.127  1.0
  In  In1  1  0.502  0.502  0.995  1.0
  In  In2  1  0.502  0.995  0.501  1.0
  In  In3  1  0.995  0.502  0.501  1.0
  In  In4  1  0.502  0.502  0.501  1.0
  Ge  Ge5  1  0.984  0.984  0.550  1.0
  Ge  Ge6  1  0.984  0.548  0.984  1.0
  Ge  Ge7  1  0.548  0.984  0.984  1.0
  Ge  Ge8  1  0.984  0.984  0.983  1.0
  O  O9  1  0.375  0.375  0.375  1.0
  O  O10  1  0.624  0.624  0.626  1.0
  O  O11  1  0.338  0.911  0.912  1.0
  O  O12  1  0.911  0.338  0.338  1.0
  O  O13  1  0.911  0.338  0.912  1.0
  O  O14  1  0.338  0.911  0.338  1.0
  O  O15  1  0.910  0.910  0.340  1.0
  O  O16  1  0.337  0.337  0.913  1.0
  O  O17  1  0.679  0.071  0.070  1.0
  O  O18  1  0.071  0.679  0.680  1.0
  O  O19  1  0.071  0.679  0.070  1.0
  O  O20  1  0.679  0.071  0.680  1.0
  O  O21  1  0.071  0.071  0.679  1.0
  O  O22  1  0.679  0.679  0.071  1.0
[/CIF]
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