The crystal structure described by CaYb2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(4), and three equivalent O(1) atoms. In the second Yb site, Yb(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form edge-sharing YbO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Yb(1) atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with four equivalent O(3)Ca2Yb4 octahedra, corners with six equivalent O(4)Ca2Yb3 square pyramids, corners with three equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with two equivalent O(4)Ca2Yb3 square pyramids, edges with two equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with four equivalent O(1)Ca2Yb3 trigonal bipyramids, and  a faceface with one O(3)Ca2Yb4 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second O site, O(2) is bonded to two equivalent Ca(1), one Yb(1), and two equivalent Yb(2) atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with five equivalent O(3)Ca2Yb4 octahedra, corners with three equivalent O(1)Ca2Yb3 trigonal bipyramids, corners with four equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with three equivalent O(3)Ca2Yb4 octahedra, edges with four equivalent O(4)Ca2Yb3 square pyramids, and edges with two equivalent O(1)Ca2Yb3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-49°. In the third O site, O(3) is bonded to two equivalent Ca(1), one Yb(1), and three equivalent Yb(2) atoms to form OCa2Yb4 octahedra that share corners with three equivalent O(4)Ca2Yb3 square pyramids, corners with four equivalent O(1)Ca2Yb3 trigonal bipyramids, corners with five equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with four equivalent O(3)Ca2Yb4 octahedra, edges with three equivalent O(4)Ca2Yb3 square pyramids, edges with three equivalent O(2)Ca2Yb3 trigonal bipyramids, and  a faceface with one O(1)Ca2Yb3 trigonal bipyramid. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Yb(2), and two equivalent Yb(1) atoms to form distorted OCa2Yb3 square pyramids that share corners with three equivalent O(3)Ca2Yb4 octahedra, corners with six equivalent O(1)Ca2Yb3 trigonal bipyramids, edges with three equivalent O(3)Ca2Yb4 octahedra, edges with two equivalent O(4)Ca2Yb3 square pyramids, edges with two equivalent O(1)Ca2Yb3 trigonal bipyramids, and edges with four equivalent O(2)Ca2Yb3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-30°. is represented by the CIF file [CIF]
data_CaYb2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.435
_cell_length_b   9.167
_cell_length_c   11.884
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.190
_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  0.750  0.241  0.160  1.0
  Ca  Ca1  1  0.250  0.759  0.840  1.0
  Ca  Ca2  1  0.750  0.741  0.340  1.0
  Ca  Ca3  1  0.250  0.259  0.660  1.0
  Yb  Yb4  1  0.250  0.100  0.897  1.0
  Yb  Yb5  1  0.750  0.900  0.103  1.0
  Yb  Yb6  1  0.250  0.600  0.603  1.0
  Yb  Yb7  1  0.750  0.400  0.397  1.0
  Yb  Yb8  1  0.750  0.432  0.889  1.0
  Yb  Yb9  1  0.250  0.568  0.111  1.0
  Yb  Yb10  1  0.750  0.932  0.611  1.0
  Yb  Yb11  1  0.250  0.068  0.389  1.0
  O  O12  1  0.250  0.082  0.089  1.0
  O  O13  1  0.750  0.918  0.911  1.0
  O  O14  1  0.250  0.582  0.411  1.0
  O  O15  1  0.750  0.418  0.589  1.0
  O  O16  1  0.250  0.503  0.781  1.0
  O  O17  1  0.750  0.497  0.219  1.0
  O  O18  1  0.250  0.003  0.719  1.0
  O  O19  1  0.750  0.997  0.281  1.0
  O  O20  1  0.250  0.343  0.012  1.0
  O  O21  1  0.750  0.657  0.988  1.0
  O  O22  1  0.250  0.843  0.488  1.0
  O  O23  1  0.750  0.157  0.512  1.0
  O  O24  1  0.750  0.216  0.802  1.0
  O  O25  1  0.250  0.784  0.198  1.0
  O  O26  1  0.750  0.716  0.698  1.0
  O  O27  1  0.250  0.284  0.302  1.0
[/CIF]
.
The crystal structure described by CaYb2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), two equivalent O(4), and three equivalent O(1) atoms. In the second Yb site, Yb(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form edge-sharing YbO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Yb(1) atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with four equivalent O(3)Ca2Yb4 octahedra, corners with six equivalent O(4)Ca2Yb3 square pyramids, corners with three equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with two equivalent O(4)Ca2Yb3 square pyramids, edges with two equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with four equivalent O(1)Ca2Yb3 trigonal bipyramids, and  a faceface with one O(3)Ca2Yb4 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second O site, O(2) is bonded to two equivalent Ca(1), one Yb(1), and two equivalent Yb(2) atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with five equivalent O(3)Ca2Yb4 octahedra, corners with three equivalent O(1)Ca2Yb3 trigonal bipyramids, corners with four equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with three equivalent O(3)Ca2Yb4 octahedra, edges with four equivalent O(4)Ca2Yb3 square pyramids, and edges with two equivalent O(1)Ca2Yb3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-49°. In the third O site, O(3) is bonded to two equivalent Ca(1), one Yb(1), and three equivalent Yb(2) atoms to form OCa2Yb4 octahedra that share corners with three equivalent O(4)Ca2Yb3 square pyramids, corners with four equivalent O(1)Ca2Yb3 trigonal bipyramids, corners with five equivalent O(2)Ca2Yb3 trigonal bipyramids, edges with four equivalent O(3)Ca2Yb4 octahedra, edges with three equivalent O(4)Ca2Yb3 square pyramids, edges with three equivalent O(2)Ca2Yb3 trigonal bipyramids, and  a faceface with one O(1)Ca2Yb3 trigonal bipyramid. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Yb(2), and two equivalent Yb(1) atoms to form distorted OCa2Yb3 square pyramids that share corners with three equivalent O(3)Ca2Yb4 octahedra, corners with six equivalent O(1)Ca2Yb3 trigonal bipyramids, edges with three equivalent O(3)Ca2Yb4 octahedra, edges with two equivalent O(4)Ca2Yb3 square pyramids, edges with two equivalent O(1)Ca2Yb3 trigonal bipyramids, and edges with four equivalent O(2)Ca2Yb3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-30°. is represented by the CIF file [CIF]
data_CaYb2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.435
_cell_length_b   9.167
_cell_length_c   11.884
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.190
_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  0.750  0.241  0.160  1.0
  Ca  Ca1  1  0.250  0.759  0.840  1.0
  Ca  Ca2  1  0.750  0.741  0.340  1.0
  Ca  Ca3  1  0.250  0.259  0.660  1.0
  Yb  Yb4  1  0.250  0.100  0.897  1.0
  Yb  Yb5  1  0.750  0.900  0.103  1.0
  Yb  Yb6  1  0.250  0.600  0.603  1.0
  Yb  Yb7  1  0.750  0.400  0.397  1.0
  Yb  Yb8  1  0.750  0.432  0.889  1.0
  Yb  Yb9  1  0.250  0.568  0.111  1.0
  Yb  Yb10  1  0.750  0.932  0.611  1.0
  Yb  Yb11  1  0.250  0.068  0.389  1.0
  O  O12  1  0.250  0.082  0.089  1.0
  O  O13  1  0.750  0.918  0.911  1.0
  O  O14  1  0.250  0.582  0.411  1.0
  O  O15  1  0.750  0.418  0.589  1.0
  O  O16  1  0.250  0.503  0.781  1.0
  O  O17  1  0.750  0.497  0.219  1.0
  O  O18  1  0.250  0.003  0.719  1.0
  O  O19  1  0.750  0.997  0.281  1.0
  O  O20  1  0.250  0.343  0.012  1.0
  O  O21  1  0.750  0.657  0.988  1.0
  O  O22  1  0.250  0.843  0.488  1.0
  O  O23  1  0.750  0.157  0.512  1.0
  O  O24  1  0.750  0.216  0.802  1.0
  O  O25  1  0.250  0.784  0.198  1.0
  O  O26  1  0.750  0.716  0.698  1.0
  O  O27  1  0.250  0.284  0.302  1.0
[/CIF]
.