The material structure described by CaTm2O4 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 Tm sites. In the first Tm site, Tm(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Tm site, Tm(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Tm(2), and two equivalent Tm(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Tm(1) atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Tm(1), and two equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaTm2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.328
_cell_length_b   9.851
_cell_length_c   11.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   382.320
_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  0.248  0.649  1.0
  Ca  Ca1  1  0.250  0.252  0.149  1.0
  Ca  Ca2  1  0.750  0.748  0.851  1.0
  Ca  Ca3  1  0.250  0.752  0.351  1.0
  Tm  Tm4  1  0.750  0.079  0.390  1.0
  Tm  Tm5  1  0.750  0.076  0.886  1.0
  Tm  Tm6  1  0.250  0.424  0.386  1.0
  Tm  Tm7  1  0.250  0.421  0.890  1.0
  Tm  Tm8  1  0.750  0.579  0.110  1.0
  Tm  Tm9  1  0.750  0.576  0.614  1.0
  Tm  Tm10  1  0.250  0.924  0.114  1.0
  Tm  Tm11  1  0.250  0.921  0.610  1.0
  O  O12  1  0.250  0.021  0.283  1.0
  O  O13  1  0.750  0.079  0.078  1.0
  O  O14  1  0.250  0.130  0.524  1.0
  O  O15  1  0.250  0.210  0.818  1.0
  O  O16  1  0.750  0.290  0.318  1.0
  O  O17  1  0.750  0.370  0.024  1.0
  O  O18  1  0.250  0.421  0.578  1.0
  O  O19  1  0.750  0.479  0.783  1.0
  O  O20  1  0.250  0.521  0.217  1.0
  O  O21  1  0.750  0.579  0.422  1.0
  O  O22  1  0.250  0.630  0.976  1.0
  O  O23  1  0.250  0.710  0.682  1.0
  O  O24  1  0.750  0.790  0.182  1.0
  O  O25  1  0.750  0.870  0.476  1.0
  O  O26  1  0.250  0.921  0.922  1.0
  O  O27  1  0.750  0.979  0.717  1.0
[/CIF]
.
The material structure described by CaTm2O4 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 Tm sites. In the first Tm site, Tm(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Tm site, Tm(2) is bonded to one O(1), two equivalent O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Tm(2), and two equivalent Tm(1) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1) and three equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Tm(1) atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Tm(1), and two equivalent Tm(2) atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaTm2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.328
_cell_length_b   9.851
_cell_length_c   11.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   382.320
_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  0.248  0.649  1.0
  Ca  Ca1  1  0.250  0.252  0.149  1.0
  Ca  Ca2  1  0.750  0.748  0.851  1.0
  Ca  Ca3  1  0.250  0.752  0.351  1.0
  Tm  Tm4  1  0.750  0.079  0.390  1.0
  Tm  Tm5  1  0.750  0.076  0.886  1.0
  Tm  Tm6  1  0.250  0.424  0.386  1.0
  Tm  Tm7  1  0.250  0.421  0.890  1.0
  Tm  Tm8  1  0.750  0.579  0.110  1.0
  Tm  Tm9  1  0.750  0.576  0.614  1.0
  Tm  Tm10  1  0.250  0.924  0.114  1.0
  Tm  Tm11  1  0.250  0.921  0.610  1.0
  O  O12  1  0.250  0.021  0.283  1.0
  O  O13  1  0.750  0.079  0.078  1.0
  O  O14  1  0.250  0.130  0.524  1.0
  O  O15  1  0.250  0.210  0.818  1.0
  O  O16  1  0.750  0.290  0.318  1.0
  O  O17  1  0.750  0.370  0.024  1.0
  O  O18  1  0.250  0.421  0.578  1.0
  O  O19  1  0.750  0.479  0.783  1.0
  O  O20  1  0.250  0.521  0.217  1.0
  O  O21  1  0.750  0.579  0.422  1.0
  O  O22  1  0.250  0.630  0.976  1.0
  O  O23  1  0.250  0.710  0.682  1.0
  O  O24  1  0.750  0.790  0.182  1.0
  O  O25  1  0.750  0.870  0.476  1.0
  O  O26  1  0.250  0.921  0.922  1.0
  O  O27  1  0.750  0.979  0.717  1.0
[/CIF]
.