The structure described by Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a 9-coordinate geometry to four equivalent H(1) and five equivalent H(2) atoms. Ca(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent H sites. In the first H site, H(2) is bonded to five equivalent Rb(1) and one Ca(1) atom to form a mixture of distorted corner and edge-sharing HRb5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second H site, H(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2CaH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.492
_cell_length_b   4.492
_cell_length_c   8.058
_cell_angle_alpha   106.184
_cell_angle_beta   106.184
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.433
_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
  Rb  Rb0  1  0.648  0.648  0.295  1.0
  Rb  Rb1  1  0.352  0.352  0.705  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  H  H3  1  0.500  0.000  0.000  1.0
  H  H4  1  0.000  0.500  0.000  1.0
  H  H5  1  0.844  0.844  0.688  1.0
  H  H6  1  0.156  0.156  0.312  1.0
[/CIF]
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The structure described by Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Rb(1) is bonded in a 9-coordinate geometry to four equivalent H(1) and five equivalent H(2) atoms. Ca(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent H sites. In the first H site, H(2) is bonded to five equivalent Rb(1) and one Ca(1) atom to form a mixture of distorted corner and edge-sharing HRb5Ca octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second H site, H(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2CaH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.492
_cell_length_b   4.492
_cell_length_c   8.058
_cell_angle_alpha   106.184
_cell_angle_beta   106.184
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.433
_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
  Rb  Rb0  1  0.648  0.648  0.295  1.0
  Rb  Rb1  1  0.352  0.352  0.705  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  H  H3  1  0.500  0.000  0.000  1.0
  H  H4  1  0.000  0.500  0.000  1.0
  H  H5  1  0.844  0.844  0.688  1.0
  H  H6  1  0.156  0.156  0.312  1.0
[/CIF]
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