The compound described by Ca2In2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form InO6 octahedra that share corners with four equivalent In(1)O6 octahedra and corners with two equivalent In(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. In the second In site, In(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form InO4 tetrahedra that share corners with two equivalent In(1)O6 octahedra and corners with two equivalent In(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one In(1), and one In(2) atom to form distorted OCa2In2 trigonal pyramids that share corners with four equivalent O(2)Ca2In2 tetrahedra, corners with four equivalent O(3)Ca3In2 trigonal bipyramids, corners with four equivalent O(1)Ca2In2 trigonal pyramids, and edges with three equivalent O(3)Ca3In2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent In(2) atoms to form OCa2In2 tetrahedra that share corners with two equivalent O(2)Ca2In2 tetrahedra, corners with six equivalent O(3)Ca3In2 trigonal bipyramids, and corners with eight equivalent O(1)Ca2In2 trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Ca(1) and two equivalent In(1) atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three equivalent O(2)Ca2In2 tetrahedra, corners with two equivalent O(3)Ca3In2 trigonal bipyramids, corners with four equivalent O(1)Ca2In2 trigonal pyramids, edges with five equivalent O(3)Ca3In2 trigonal bipyramids, and edges with three equivalent O(1)Ca2In2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.918
_cell_length_c   15.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.012
_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
  Ca  Ca0  1  0.981  0.442  0.612  1.0
  Ca  Ca1  1  0.981  0.442  0.888  1.0
  Ca  Ca2  1  0.519  0.942  0.612  1.0
  Ca  Ca3  1  0.519  0.942  0.888  1.0
  Ca  Ca4  1  0.481  0.058  0.112  1.0
  Ca  Ca5  1  0.481  0.058  0.388  1.0
  Ca  Ca6  1  0.019  0.558  0.112  1.0
  Ca  Ca7  1  0.019  0.558  0.388  1.0
  In  In8  1  0.000  0.000  0.500  1.0
  In  In9  1  0.000  0.000  0.000  1.0
  In  In10  1  0.952  0.070  0.250  1.0
  In  In11  1  0.548  0.570  0.250  1.0
  In  In12  1  0.500  0.500  0.500  1.0
  In  In13  1  0.500  0.500  0.000  1.0
  In  In14  1  0.452  0.430  0.750  1.0
  In  In15  1  0.048  0.930  0.750  1.0
  O  O16  1  0.887  0.060  0.640  1.0
  O  O17  1  0.887  0.060  0.860  1.0
  O  O18  1  0.882  0.425  0.250  1.0
  O  O19  1  0.806  0.303  0.030  1.0
  O  O20  1  0.806  0.303  0.470  1.0
  O  O21  1  0.694  0.803  0.030  1.0
  O  O22  1  0.694  0.803  0.470  1.0
  O  O23  1  0.618  0.925  0.250  1.0
  O  O24  1  0.613  0.560  0.640  1.0
  O  O25  1  0.613  0.560  0.860  1.0
  O  O26  1  0.387  0.440  0.140  1.0
  O  O27  1  0.387  0.440  0.360  1.0
  O  O28  1  0.382  0.075  0.750  1.0
  O  O29  1  0.306  0.197  0.530  1.0
  O  O30  1  0.306  0.197  0.970  1.0
  O  O31  1  0.194  0.697  0.970  1.0
  O  O32  1  0.194  0.697  0.530  1.0
  O  O33  1  0.118  0.575  0.750  1.0
  O  O34  1  0.113  0.940  0.140  1.0
  O  O35  1  0.113  0.940  0.360  1.0
[/CIF]
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The compound described by Ca2In2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form InO6 octahedra that share corners with four equivalent In(1)O6 octahedra and corners with two equivalent In(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. In the second In site, In(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form InO4 tetrahedra that share corners with two equivalent In(1)O6 octahedra and corners with two equivalent In(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one In(1), and one In(2) atom to form distorted OCa2In2 trigonal pyramids that share corners with four equivalent O(2)Ca2In2 tetrahedra, corners with four equivalent O(3)Ca3In2 trigonal bipyramids, corners with four equivalent O(1)Ca2In2 trigonal pyramids, and edges with three equivalent O(3)Ca3In2 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent In(2) atoms to form OCa2In2 tetrahedra that share corners with two equivalent O(2)Ca2In2 tetrahedra, corners with six equivalent O(3)Ca3In2 trigonal bipyramids, and corners with eight equivalent O(1)Ca2In2 trigonal pyramids. In the third O site, O(3) is bonded to three equivalent Ca(1) and two equivalent In(1) atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three equivalent O(2)Ca2In2 tetrahedra, corners with two equivalent O(3)Ca3In2 trigonal bipyramids, corners with four equivalent O(1)Ca2In2 trigonal pyramids, edges with five equivalent O(3)Ca3In2 trigonal bipyramids, and edges with three equivalent O(1)Ca2In2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.918
_cell_length_c   15.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.012
_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
  Ca  Ca0  1  0.981  0.442  0.612  1.0
  Ca  Ca1  1  0.981  0.442  0.888  1.0
  Ca  Ca2  1  0.519  0.942  0.612  1.0
  Ca  Ca3  1  0.519  0.942  0.888  1.0
  Ca  Ca4  1  0.481  0.058  0.112  1.0
  Ca  Ca5  1  0.481  0.058  0.388  1.0
  Ca  Ca6  1  0.019  0.558  0.112  1.0
  Ca  Ca7  1  0.019  0.558  0.388  1.0
  In  In8  1  0.000  0.000  0.500  1.0
  In  In9  1  0.000  0.000  0.000  1.0
  In  In10  1  0.952  0.070  0.250  1.0
  In  In11  1  0.548  0.570  0.250  1.0
  In  In12  1  0.500  0.500  0.500  1.0
  In  In13  1  0.500  0.500  0.000  1.0
  In  In14  1  0.452  0.430  0.750  1.0
  In  In15  1  0.048  0.930  0.750  1.0
  O  O16  1  0.887  0.060  0.640  1.0
  O  O17  1  0.887  0.060  0.860  1.0
  O  O18  1  0.882  0.425  0.250  1.0
  O  O19  1  0.806  0.303  0.030  1.0
  O  O20  1  0.806  0.303  0.470  1.0
  O  O21  1  0.694  0.803  0.030  1.0
  O  O22  1  0.694  0.803  0.470  1.0
  O  O23  1  0.618  0.925  0.250  1.0
  O  O24  1  0.613  0.560  0.640  1.0
  O  O25  1  0.613  0.560  0.860  1.0
  O  O26  1  0.387  0.440  0.140  1.0
  O  O27  1  0.387  0.440  0.360  1.0
  O  O28  1  0.382  0.075  0.750  1.0
  O  O29  1  0.306  0.197  0.530  1.0
  O  O30  1  0.306  0.197  0.970  1.0
  O  O31  1  0.194  0.697  0.970  1.0
  O  O32  1  0.194  0.697  0.530  1.0
  O  O33  1  0.118  0.575  0.750  1.0
  O  O34  1  0.113  0.940  0.140  1.0
  O  O35  1  0.113  0.940  0.360  1.0
[/CIF]
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