The material described by CaSm4(HO2)4 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 9-coordinate geometry to one H(2), two equivalent H(3), one O(1), one O(6), two equivalent O(3), and two equivalent O(8) atoms. There are four inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), two equivalent O(3), and two equivalent O(8) atoms. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one H(2), one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. In the third Sm site, Sm(3) is bonded in a 7-coordinate geometry to one H(3), one O(3), one O(5), two equivalent O(4), and two equivalent O(7) atoms. In the fourth Sm site, Sm(4) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted edge-sharing SmO6 octahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ca(1), one Sm(2), and one O(1) atom. In the third H site, H(3) is bonded in a distorted linear geometry to two equivalent Ca(1), one Sm(3), one O(3), and one O(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one Sm(1), two equivalent Sm(4), and one H(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Sm(4) and two equivalent Sm(2) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Sm(3), two equivalent Sm(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sm(2), two equivalent Sm(3), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Sm(3), two equivalent Sm(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Sm(2), and two equivalent Sm(4) atoms. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Sm(1) and two equivalent Sm(3) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Sm(4), two equivalent Sm(1), and one H(3) atom. is represented by the CIF file [CIF]
data_CaSm4(HO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   11.133
_cell_length_c   3.631
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.171
_symmetry_Int_Tables_number   1
_cell_volume   225.593
_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  0.560  0.972  0.250  1.0
  Sm  Sm1  1  0.080  0.846  0.250  1.0
  Sm  Sm2  1  0.388  0.354  0.250  1.0
  Sm  Sm3  1  0.612  0.644  0.750  1.0
  Sm  Sm4  1  0.910  0.145  0.750  1.0
  H  H5  1  0.166  0.596  0.250  1.0
  H  H6  1  0.329  0.129  0.250  1.0
  H  H7  1  0.637  0.870  0.750  1.0
  H  H8  1  0.829  0.401  0.750  1.0
  O  O9  1  0.187  0.076  0.250  1.0
  O  O10  1  0.156  0.310  0.750  1.0
  O  O11  1  0.394  0.835  0.750  1.0
  O  O12  1  0.340  0.572  0.250  1.0
  O  O13  1  0.658  0.428  0.750  1.0
  O  O14  1  0.641  0.186  0.250  1.0
  O  O15  1  0.854  0.675  0.250  1.0
  O  O16  1  0.810  0.912  0.750  1.0
[/CIF]
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The material described by CaSm4(HO2)4 crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 9-coordinate geometry to one H(2), two equivalent H(3), one O(1), one O(6), two equivalent O(3), and two equivalent O(8) atoms. There are four inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to one O(1), one O(7), two equivalent O(3), and two equivalent O(8) atoms. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one H(2), one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. In the third Sm site, Sm(3) is bonded in a 7-coordinate geometry to one H(3), one O(3), one O(5), two equivalent O(4), and two equivalent O(7) atoms. In the fourth Sm site, Sm(4) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted edge-sharing SmO6 octahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Ca(1), one Sm(2), and one O(1) atom. In the third H site, H(3) is bonded in a distorted linear geometry to two equivalent Ca(1), one Sm(3), one O(3), and one O(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1), one Sm(1), two equivalent Sm(4), and one H(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Sm(4) and two equivalent Sm(2) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Sm(3), two equivalent Sm(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sm(2), two equivalent Sm(3), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Sm(3), two equivalent Sm(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Sm(2), and two equivalent Sm(4) atoms. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Sm(1) and two equivalent Sm(3) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Sm(4), two equivalent Sm(1), and one H(3) atom. is represented by the CIF file [CIF]
data_CaSm4(HO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.584
_cell_length_b   11.133
_cell_length_c   3.631
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.171
_symmetry_Int_Tables_number   1
_cell_volume   225.593
_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  0.560  0.972  0.250  1.0
  Sm  Sm1  1  0.080  0.846  0.250  1.0
  Sm  Sm2  1  0.388  0.354  0.250  1.0
  Sm  Sm3  1  0.612  0.644  0.750  1.0
  Sm  Sm4  1  0.910  0.145  0.750  1.0
  H  H5  1  0.166  0.596  0.250  1.0
  H  H6  1  0.329  0.129  0.250  1.0
  H  H7  1  0.637  0.870  0.750  1.0
  H  H8  1  0.829  0.401  0.750  1.0
  O  O9  1  0.187  0.076  0.250  1.0
  O  O10  1  0.156  0.310  0.750  1.0
  O  O11  1  0.394  0.835  0.750  1.0
  O  O12  1  0.340  0.572  0.250  1.0
  O  O13  1  0.658  0.428  0.750  1.0
  O  O14  1  0.641  0.186  0.250  1.0
  O  O15  1  0.854  0.675  0.250  1.0
  O  O16  1  0.810  0.912  0.750  1.0
[/CIF]
.