The structure described by KCaH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent H(2) atoms. Ca(1) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ca(1) atoms. In the second H site, H(2) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.323
_cell_length_c   8.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.488
_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
  K  K0  1  0.503  0.516  0.250  1.0
  K  K1  1  0.997  0.016  0.250  1.0
  K  K2  1  0.497  0.484  0.750  1.0
  K  K3  1  0.003  0.984  0.750  1.0
  Ca  Ca4  1  0.000  0.500  0.000  1.0
  Ca  Ca5  1  0.500  0.000  0.500  1.0
  Ca  Ca6  1  0.000  0.500  0.500  1.0
  Ca  Ca7  1  0.500  0.000  0.000  1.0
  H  H8  1  0.056  0.486  0.250  1.0
  H  H9  1  0.444  0.986  0.250  1.0
  H  H10  1  0.944  0.514  0.750  1.0
  H  H11  1  0.556  0.014  0.750  1.0
  H  H12  1  0.278  0.722  0.970  1.0
  H  H13  1  0.222  0.222  0.530  1.0
  H  H14  1  0.722  0.278  0.470  1.0
  H  H15  1  0.778  0.778  0.030  1.0
  H  H16  1  0.722  0.278  0.030  1.0
  H  H17  1  0.778  0.778  0.470  1.0
  H  H18  1  0.278  0.722  0.530  1.0
  H  H19  1  0.222  0.222  0.970  1.0
[/CIF]
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The structure described by KCaH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent H(2) atoms. Ca(1) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ca(1) atoms. In the second H site, H(2) is bonded in a 3-coordinate geometry to one K(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.323
_cell_length_c   8.933
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.488
_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
  K  K0  1  0.503  0.516  0.250  1.0
  K  K1  1  0.997  0.016  0.250  1.0
  K  K2  1  0.497  0.484  0.750  1.0
  K  K3  1  0.003  0.984  0.750  1.0
  Ca  Ca4  1  0.000  0.500  0.000  1.0
  Ca  Ca5  1  0.500  0.000  0.500  1.0
  Ca  Ca6  1  0.000  0.500  0.500  1.0
  Ca  Ca7  1  0.500  0.000  0.000  1.0
  H  H8  1  0.056  0.486  0.250  1.0
  H  H9  1  0.444  0.986  0.250  1.0
  H  H10  1  0.944  0.514  0.750  1.0
  H  H11  1  0.556  0.014  0.750  1.0
  H  H12  1  0.278  0.722  0.970  1.0
  H  H13  1  0.222  0.222  0.530  1.0
  H  H14  1  0.722  0.278  0.470  1.0
  H  H15  1  0.778  0.778  0.030  1.0
  H  H16  1  0.722  0.278  0.030  1.0
  H  H17  1  0.778  0.778  0.470  1.0
  H  H18  1  0.278  0.722  0.530  1.0
  H  H19  1  0.222  0.222  0.970  1.0
[/CIF]
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