The material structure described by Ca4MoAl6O16 crystallizes in the tetragonal I-4 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. Mo(1) is bonded in a tetrahedral geometry to four equivalent O(4) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to four equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Mo(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Al(3) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Al6MoO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.148
_cell_length_b   8.148
_cell_length_c   8.148
_cell_angle_alpha   110.082
_cell_angle_beta   110.082
_cell_angle_gamma   108.257
_symmetry_Int_Tables_number   1
_cell_volume   416.289
_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  0.526  0.979  0.968  1.0
  Ca  Ca1  1  0.021  0.989  0.547  1.0
  Ca  Ca2  1  0.011  0.558  0.032  1.0
  Ca  Ca3  1  0.442  0.474  0.453  1.0
  Al  Al4  1  0.517  0.757  0.264  1.0
  Al  Al5  1  0.250  0.750  0.500  1.0
  Al  Al6  1  0.747  0.483  0.240  1.0
  Al  Al7  1  0.750  0.250  0.500  1.0
  Al  Al8  1  0.494  0.253  0.736  1.0
  Al  Al9  1  0.243  0.506  0.760  1.0
  Mo  Mo10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.374  0.004  0.681  1.0
  O  O12  1  0.693  0.278  0.283  1.0
  O  O13  1  0.398  0.708  0.014  1.0
  O  O14  1  0.722  0.005  0.416  1.0
  O  O15  1  0.996  0.677  0.370  1.0
  O  O16  1  0.292  0.305  0.689  1.0
  O  O17  1  0.323  0.693  0.319  1.0
  O  O18  1  0.995  0.411  0.717  1.0
  O  O19  1  0.695  0.384  0.986  1.0
  O  O20  1  0.589  0.307  0.584  1.0
  O  O21  1  0.307  0.626  0.630  1.0
  O  O22  1  0.616  0.602  0.311  1.0
  O  O23  1  0.092  0.953  0.828  1.0
  O  O24  1  0.047  0.875  0.139  1.0
  O  O25  1  0.125  0.264  0.172  1.0
  O  O26  1  0.736  0.908  0.861  1.0
[/CIF]
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The material structure described by Ca4MoAl6O16 crystallizes in the tetragonal I-4 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), and two equivalent O(1) atoms. Mo(1) is bonded in a tetrahedral geometry to four equivalent O(4) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to four equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to four equivalent O(2) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Mo(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Al(3) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Al6MoO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.148
_cell_length_b   8.148
_cell_length_c   8.148
_cell_angle_alpha   110.082
_cell_angle_beta   110.082
_cell_angle_gamma   108.257
_symmetry_Int_Tables_number   1
_cell_volume   416.289
_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  0.526  0.979  0.968  1.0
  Ca  Ca1  1  0.021  0.989  0.547  1.0
  Ca  Ca2  1  0.011  0.558  0.032  1.0
  Ca  Ca3  1  0.442  0.474  0.453  1.0
  Al  Al4  1  0.517  0.757  0.264  1.0
  Al  Al5  1  0.250  0.750  0.500  1.0
  Al  Al6  1  0.747  0.483  0.240  1.0
  Al  Al7  1  0.750  0.250  0.500  1.0
  Al  Al8  1  0.494  0.253  0.736  1.0
  Al  Al9  1  0.243  0.506  0.760  1.0
  Mo  Mo10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.374  0.004  0.681  1.0
  O  O12  1  0.693  0.278  0.283  1.0
  O  O13  1  0.398  0.708  0.014  1.0
  O  O14  1  0.722  0.005  0.416  1.0
  O  O15  1  0.996  0.677  0.370  1.0
  O  O16  1  0.292  0.305  0.689  1.0
  O  O17  1  0.323  0.693  0.319  1.0
  O  O18  1  0.995  0.411  0.717  1.0
  O  O19  1  0.695  0.384  0.986  1.0
  O  O20  1  0.589  0.307  0.584  1.0
  O  O21  1  0.307  0.626  0.630  1.0
  O  O22  1  0.616  0.602  0.311  1.0
  O  O23  1  0.092  0.953  0.828  1.0
  O  O24  1  0.047  0.875  0.139  1.0
  O  O25  1  0.125  0.264  0.172  1.0
  O  O26  1  0.736  0.908  0.861  1.0
[/CIF]
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