The compound described by CaIn4(Ge2O7)2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(6) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(5) atoms. In the second In site, In(2) is bonded to one O(1), one O(2), three equivalent O(4), and three equivalent O(6) atoms to form distorted InO8 hexagonal bipyramids that share edges with six equivalent Ge(1)O6 octahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form GeO6 octahedra that share corners with two equivalent Ge(2)O6 octahedra, corners with four equivalent Ge(1)O6 octahedra, and edges with two equivalent In(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-51°. In the second Ge site, Ge(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent In(1), one Ge(1), and one Ge(2) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one In(2), and two equivalent Ge(1) atoms. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Ca(1), one In(2), and three equivalent In(1) atoms. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ge(1), and one Ge(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one In(1), one In(2), and two equivalent Ge(1) atoms. is represented by the CIF file [CIF]
data_CaIn4(Ge2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.460
_cell_length_b   7.460
_cell_length_c   7.460
_cell_angle_alpha   57.125
_cell_angle_beta   57.125
_cell_angle_gamma   57.125
_symmetry_Int_Tables_number   1
_cell_volume   274.099
_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  0.738  0.738  0.738  1.0
  In  In1  1  0.461  0.461  0.006  1.0
  In  In2  1  0.461  0.006  0.461  1.0
  In  In3  1  0.006  0.461  0.461  1.0
  In  In4  1  0.492  0.492  0.492  1.0
  Ge  Ge5  1  0.007  0.007  0.500  1.0
  Ge  Ge6  1  0.007  0.500  0.007  1.0
  Ge  Ge7  1  0.500  0.007  0.007  1.0
  Ge  Ge8  1  0.012  0.012  0.012  1.0
  O  O9  1  0.374  0.374  0.374  1.0
  O  O10  1  0.615  0.615  0.615  1.0
  O  O11  1  0.340  0.927  0.927  1.0
  O  O12  1  0.927  0.323  0.323  1.0
  O  O13  1  0.927  0.340  0.927  1.0
  O  O14  1  0.323  0.927  0.323  1.0
  O  O15  1  0.927  0.927  0.340  1.0
  O  O16  1  0.323  0.323  0.927  1.0
  O  O17  1  0.671  0.082  0.082  1.0
  O  O18  1  0.089  0.688  0.688  1.0
  O  O19  1  0.082  0.671  0.082  1.0
  O  O20  1  0.688  0.089  0.688  1.0
  O  O21  1  0.082  0.082  0.671  1.0
  O  O22  1  0.688  0.688  0.089  1.0
[/CIF]
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The compound described by CaIn4(Ge2O7)2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(6) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(5) atoms. In the second In site, In(2) is bonded to one O(1), one O(2), three equivalent O(4), and three equivalent O(6) atoms to form distorted InO8 hexagonal bipyramids that share edges with six equivalent Ge(1)O6 octahedra. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms to form GeO6 octahedra that share corners with two equivalent Ge(2)O6 octahedra, corners with four equivalent Ge(1)O6 octahedra, and edges with two equivalent In(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-51°. In the second Ge site, Ge(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a rectangular see-saw-like geometry to two equivalent In(1), one Ge(1), and one Ge(2) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one In(2), and two equivalent Ge(1) atoms. In the third O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one In(2) and three equivalent In(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal bipyramidal geometry to one Ca(1), one In(2), and three equivalent In(1) atoms. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ge(1), and one Ge(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one In(1), one In(2), and two equivalent Ge(1) atoms. is represented by the CIF file [CIF]
data_CaIn4(Ge2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.460
_cell_length_b   7.460
_cell_length_c   7.460
_cell_angle_alpha   57.125
_cell_angle_beta   57.125
_cell_angle_gamma   57.125
_symmetry_Int_Tables_number   1
_cell_volume   274.099
_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  0.738  0.738  0.738  1.0
  In  In1  1  0.461  0.461  0.006  1.0
  In  In2  1  0.461  0.006  0.461  1.0
  In  In3  1  0.006  0.461  0.461  1.0
  In  In4  1  0.492  0.492  0.492  1.0
  Ge  Ge5  1  0.007  0.007  0.500  1.0
  Ge  Ge6  1  0.007  0.500  0.007  1.0
  Ge  Ge7  1  0.500  0.007  0.007  1.0
  Ge  Ge8  1  0.012  0.012  0.012  1.0
  O  O9  1  0.374  0.374  0.374  1.0
  O  O10  1  0.615  0.615  0.615  1.0
  O  O11  1  0.340  0.927  0.927  1.0
  O  O12  1  0.927  0.323  0.323  1.0
  O  O13  1  0.927  0.340  0.927  1.0
  O  O14  1  0.323  0.927  0.323  1.0
  O  O15  1  0.927  0.927  0.340  1.0
  O  O16  1  0.323  0.323  0.927  1.0
  O  O17  1  0.671  0.082  0.082  1.0
  O  O18  1  0.089  0.688  0.688  1.0
  O  O19  1  0.082  0.671  0.082  1.0
  O  O20  1  0.688  0.089  0.688  1.0
  O  O21  1  0.082  0.082  0.671  1.0
  O  O22  1  0.688  0.688  0.089  1.0
[/CIF]
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