The material described by Ca3TiNiO6 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 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Ti(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ni(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2), one Ti(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ti(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3TiNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.634
_cell_length_b   7.634
_cell_length_c   5.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   272.413
_cell_formula_units_Z   2
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  0.893  0.107  0.750  1.0
  Ca  Ca1  1  0.393  0.250  0.607  1.0
  Ca  Ca2  1  0.750  0.607  0.893  1.0
  Ca  Ca3  1  0.107  0.893  0.250  1.0
  Ca  Ca4  1  0.607  0.750  0.393  1.0
  Ca  Ca5  1  0.250  0.393  0.107  1.0
  Ti  Ti6  1  0.000  0.500  0.500  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.750  0.250  0.250  1.0
  Ni  Ni9  1  0.250  0.750  0.750  1.0
  O  O10  1  0.293  0.580  0.458  1.0
  O  O11  1  0.707  0.420  0.542  1.0
  O  O12  1  0.920  0.542  0.207  1.0
  O  O13  1  0.042  0.207  0.420  1.0
  O  O14  1  0.458  0.080  0.293  1.0
  O  O15  1  0.580  0.293  0.958  1.0
  O  O16  1  0.207  0.042  0.920  1.0
  O  O17  1  0.420  0.707  0.042  1.0
  O  O18  1  0.542  0.920  0.707  1.0
  O  O19  1  0.958  0.793  0.580  1.0
  O  O20  1  0.080  0.458  0.793  1.0
  O  O21  1  0.793  0.958  0.080  1.0
[/CIF]
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The material described by Ca3TiNiO6 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 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Ti(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ni(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2), one Ti(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ti(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3TiNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.634
_cell_length_b   7.634
_cell_length_c   5.398
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   272.413
_cell_formula_units_Z   2
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  0.893  0.107  0.750  1.0
  Ca  Ca1  1  0.393  0.250  0.607  1.0
  Ca  Ca2  1  0.750  0.607  0.893  1.0
  Ca  Ca3  1  0.107  0.893  0.250  1.0
  Ca  Ca4  1  0.607  0.750  0.393  1.0
  Ca  Ca5  1  0.250  0.393  0.107  1.0
  Ti  Ti6  1  0.000  0.500  0.500  1.0
  Ti  Ti7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.750  0.250  0.250  1.0
  Ni  Ni9  1  0.250  0.750  0.750  1.0
  O  O10  1  0.293  0.580  0.458  1.0
  O  O11  1  0.707  0.420  0.542  1.0
  O  O12  1  0.920  0.542  0.207  1.0
  O  O13  1  0.042  0.207  0.420  1.0
  O  O14  1  0.458  0.080  0.293  1.0
  O  O15  1  0.580  0.293  0.958  1.0
  O  O16  1  0.207  0.042  0.920  1.0
  O  O17  1  0.420  0.707  0.042  1.0
  O  O18  1  0.542  0.920  0.707  1.0
  O  O19  1  0.958  0.793  0.580  1.0
  O  O20  1  0.080  0.458  0.793  1.0
  O  O21  1  0.793  0.958  0.080  1.0
[/CIF]
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