The crystal structure described by CsSr(BH4)3 crystallizes in the orthorhombic P2_12_12 space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent H(3) atoms. Sr(1) is bonded to two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms to form SrH12 cuboctahedra that share edges with two equivalent B(2)H4 tetrahedra and edges with four equivalent B(1)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(2), one H(3), and one H(4) atom to form BH4 tetrahedra that share edges with two equivalent Sr(1)H12 cuboctahedra. In the second B site, B(2) is bonded to two equivalent H(5) and two equivalent H(6) atoms to form BH4 tetrahedra that share edges with two equivalent Sr(1)H12 cuboctahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Sr(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Sr(1) and one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Cs(1), one Sr(1), and one B(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one Sr(1) and one B(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one Sr(1) and one B(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one Sr(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSr(BH4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.212
_cell_length_b   8.408
_cell_length_c   8.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.571
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.511  0.500  0.000  1.0
  Cs  Cs1  1  0.489  0.000  0.500  1.0
  Sr  Sr2  1  0.985  0.500  0.500  1.0
  Sr  Sr3  1  0.015  0.000  0.000  1.0
  B  B4  1  0.009  0.697  0.798  1.0
  B  B5  1  0.009  0.303  0.202  1.0
  B  B6  1  0.991  0.197  0.702  1.0
  B  B7  1  0.991  0.803  0.298  1.0
  B  B8  1  0.516  0.000  0.000  1.0
  B  B9  1  0.484  0.500  0.500  1.0
  H  H10  1  0.039  0.553  0.805  1.0
  H  H11  1  0.039  0.447  0.195  1.0
  H  H12  1  0.961  0.053  0.695  1.0
  H  H13  1  0.961  0.947  0.305  1.0
  H  H14  1  0.988  0.745  0.659  1.0
  H  H15  1  0.988  0.255  0.341  1.0
  H  H16  1  0.012  0.245  0.841  1.0
  H  H17  1  0.012  0.755  0.159  1.0
  H  H18  1  0.848  0.732  0.874  1.0
  H  H19  1  0.848  0.268  0.126  1.0
  H  H20  1  0.152  0.232  0.626  1.0
  H  H21  1  0.152  0.768  0.374  1.0
  H  H22  1  0.168  0.763  0.851  1.0
  H  H23  1  0.168  0.237  0.149  1.0
  H  H24  1  0.832  0.263  0.649  1.0
  H  H25  1  0.832  0.737  0.351  1.0
  H  H26  1  0.626  0.938  0.105  1.0
  H  H27  1  0.626  0.062  0.895  1.0
  H  H28  1  0.374  0.438  0.395  1.0
  H  H29  1  0.374  0.562  0.605  1.0
  H  H30  1  0.405  0.896  0.939  1.0
  H  H31  1  0.405  0.104  0.061  1.0
  H  H32  1  0.595  0.396  0.561  1.0
  H  H33  1  0.595  0.604  0.439  1.0
[/CIF]
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The crystal structure described by CsSr(BH4)3 crystallizes in the orthorhombic P2_12_12 space group. Cs(1) is bonded in a 2-coordinate geometry to two equivalent H(3) atoms. Sr(1) is bonded to two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms to form SrH12 cuboctahedra that share edges with two equivalent B(2)H4 tetrahedra and edges with four equivalent B(1)H4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one H(1), one H(2), one H(3), and one H(4) atom to form BH4 tetrahedra that share edges with two equivalent Sr(1)H12 cuboctahedra. In the second B site, B(2) is bonded to two equivalent H(5) and two equivalent H(6) atoms to form BH4 tetrahedra that share edges with two equivalent Sr(1)H12 cuboctahedra. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Sr(1) and one B(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Sr(1) and one B(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Cs(1), one Sr(1), and one B(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one Sr(1) and one B(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one Sr(1) and one B(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one Sr(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSr(BH4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.212
_cell_length_b   8.408
_cell_length_c   8.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.571
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.511  0.500  0.000  1.0
  Cs  Cs1  1  0.489  0.000  0.500  1.0
  Sr  Sr2  1  0.985  0.500  0.500  1.0
  Sr  Sr3  1  0.015  0.000  0.000  1.0
  B  B4  1  0.009  0.697  0.798  1.0
  B  B5  1  0.009  0.303  0.202  1.0
  B  B6  1  0.991  0.197  0.702  1.0
  B  B7  1  0.991  0.803  0.298  1.0
  B  B8  1  0.516  0.000  0.000  1.0
  B  B9  1  0.484  0.500  0.500  1.0
  H  H10  1  0.039  0.553  0.805  1.0
  H  H11  1  0.039  0.447  0.195  1.0
  H  H12  1  0.961  0.053  0.695  1.0
  H  H13  1  0.961  0.947  0.305  1.0
  H  H14  1  0.988  0.745  0.659  1.0
  H  H15  1  0.988  0.255  0.341  1.0
  H  H16  1  0.012  0.245  0.841  1.0
  H  H17  1  0.012  0.755  0.159  1.0
  H  H18  1  0.848  0.732  0.874  1.0
  H  H19  1  0.848  0.268  0.126  1.0
  H  H20  1  0.152  0.232  0.626  1.0
  H  H21  1  0.152  0.768  0.374  1.0
  H  H22  1  0.168  0.763  0.851  1.0
  H  H23  1  0.168  0.237  0.149  1.0
  H  H24  1  0.832  0.263  0.649  1.0
  H  H25  1  0.832  0.737  0.351  1.0
  H  H26  1  0.626  0.938  0.105  1.0
  H  H27  1  0.626  0.062  0.895  1.0
  H  H28  1  0.374  0.438  0.395  1.0
  H  H29  1  0.374  0.562  0.605  1.0
  H  H30  1  0.405  0.896  0.939  1.0
  H  H31  1  0.405  0.104  0.061  1.0
  H  H32  1  0.595  0.396  0.561  1.0
  H  H33  1  0.595  0.604  0.439  1.0
[/CIF]
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