data_publication

loop_
	_publ_author_name
	'Humphries, Terry David'
	'Ley, Morten B.'
	'Frommen, Christoph'
	'Munroe, Keelie T.'
	'Jensen, Torben R.' 
	'Hauback, Bjorn C.'

_publ_requested_journal 'Journal of Materials Chemistry A'
_publ_section_title
;
Crystal structure and in situ decomposition of Eu(BH4)2 and Sm(BH4)2
;

data_Eu(BH4)2
_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-03-09
_audit_author_name                     'Humphries, T.D.'

_chemical_name_systematic 
'Europium Borohydride'
_chemical_formula_structural           'Eu (B H4)2'
_chemical_formula_sum                  'B2 Eu H8'
_chemical_formula_weight               181.64
_cell_formula_units_Z                  4
_cell_measurement_temperature          434
_cell_special_details		       'measured under vacuum inside sapphire capillary'

_refine_ls_shift/su_max                0.08
_refine_ls_shift/su_mean               0.00
_refine_ls_number_parameters           59
_refine_ls_goodness_of_fit_all         0.26
_refine_ls_number_restraints           10
_refine_ls_matrix_type                 full
_diffrn_radiation_probe                x-ray
_diffrn_radiation_type                 'syncrotron'
_diffrn_radiation_wavelength           0.2072
_pd_proc_ls_prof_R_factor              0.0128
_pd_proc_ls_prof_wR_factor             0.0217
_pd_proc_ls_prof_wR_expected           0.0846
_refine_ls_R_Fsqd_factor               0.04867

_cell_length_a                         6.90343(16)
_cell_length_b                         8.37272(18)
_cell_length_c                         7.48321(16)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           432.533(10)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "P b c n"
_space_group_name_Hall                 '-P 2n 2ab' 

_exptl_crystal_density_diffrn          2.790 
_exptl_crystal_density_method          'not measured' 
_exptl_crystal_F_000                   324.0 

loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,+z 
       3 +x,-y,+z+1/2 
       4 -x+1/2,-y+1/2,+z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,-z 
      -3 -x,+y,-z+1/2 
      -4 +x+1/2,+y+1/2,-z+1/2 

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Eu
Eu      0.0          0.15042(20)  0.25         1.0        Uiso   0.0354(7)     4
B 
B       0.2459(21)   0.3837(31)   0.4335(21)   1.0        Uiso   0.031(8)      8
H 
H1      0.327(11)    0.280(8)     0.352(11)    1.0        Uiso   0.031(8)      8
H 
H2      0.138(11)    0.325(10)    0.540(10)    1.0        Uiso   0.031(8)      8
H 
H3      0.155(12)    0.465(9)     0.332(11)    1.0        Uiso   0.031(8)      8
H 
H4      0.363(10)    0.464(9)     0.509(13)    1.0        Uiso   0.031(8)      8

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Eu  4.0        
                   H  32.0        
                   B   8.0        
                   
loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Eu        B                2.929(20)  .      1_555  N
  Eu        B                3.155(21)  .      2_545  N
  Eu        B                2.961(15)  .      4_554  N
  Eu        B                2.961(15)  .     -2_456  N
  Eu        B                2.929(20)  .     -3_555  N
  Eu        B                3.155(21)  .     -4_445  N
  Eu        H1                 2.62(9)  .      1_555  N
  Eu        H1                 2.62(9)  .     -3_555  N
  Eu        H2                2.79(10)  .      1_555  N
  Eu        H2                2.96(10)  .      4_554  N
  Eu        H2                2.96(10)  .     -2_456  N
  Eu        H2                2.79(10)  .     -3_555  N
  Eu        H3                 2.91(9)  .      1_555  N
  Eu        H3                 2.91(9)  .      2_545  N
  Eu        H3                 2.91(9)  .     -3_555  N
  Eu        H3                 2.91(9)  .     -4_445  N
  Eu        H4                2.66(10)  .      2_545  N
  Eu        H4                 2.25(8)  .      4_554  N
  Eu        H4                 2.25(8)  .     -2_456  N
  Eu        H4                2.66(10)  .     -4_445  N
  B         Eu               2.929(20)  .      1_555  N
  B         Eu               3.155(21)  .      2_555  N
  B         Eu               2.961(15)  .      4_555  N
  B         H1              1.1951(24)  .      1_555  N
  B         H2              1.1956(24)  .      1_555  N
  B         H3              1.1954(24)  .      1_555  N
  B         H4              1.1953(24)  .      1_555  N
  H1        Eu                 2.62(9)  .      1_555  N
  H1        B               1.1951(24)  .      1_555  N
  H1        H2              1.9526(26)  .      1_555  N
  H1        H3              1.9523(26)  .      1_555  N
  H1        H4              1.9516(26)  .      1_555  N
  H2        Eu                2.79(10)  .      1_555  N
  H2        Eu                2.96(10)  .      4_555  N
  H2        B               1.1956(24)  .      1_555  N
  H2        H1              1.9526(26)  .      1_555  N
  H2        H3              1.9517(26)  .      1_555  N
  H2        H4              1.9518(26)  .      1_555  N
  H3        Eu                 2.91(9)  .      1_555  N
  H3        Eu                 2.91(9)  .      2_555  N
  H3        B               1.1954(24)  .      1_555  N
  H3        H1              1.9523(26)  .      1_555  N
  H3        H2              1.9517(26)  .      1_555  N
  H3        H4              1.9522(26)  .      1_555  N
  H4        Eu                2.66(10)  .      2_555  N
  H4        Eu                 2.25(8)  .      4_555  N
  H4        B               1.1953(24)  .      1_555  N
  H4        H1              1.9516(26)  .      1_555  N
  H4        H2              1.9518(26)  .      1_555  N
  H4        H3              1.9522(26)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  B         Eu        B                  95.5(4)      1_555  .      4_554  N
  B         Eu        B                  91.9(4)      1_555  .     -2_565  N
  B         Eu        B                  96.4(9)      1_555  .     -3_555  N
  B         Eu        H1               24.05(21)      1_555  .      1_555  N
  B         Eu        H1               111.1(20)      1_555  .     -3_445  N
  B         Eu        H2               23.97(26)      1_555  .      1_555  N
  B         Eu        H2               102.3(19)      1_555  .     -3_556  N
  B         Eu        H4                81.0(18)      1_555  .      2_545  N
  B         Eu        H4               114.6(17)      1_555  .      4_554  N
  B         Eu        H4                98.7(23)      1_555  .     -2_566  N
  B         Eu        H4                159.7(6)      1_555  .     -4_556  N
  B         Eu        B                168.9(10)      4_554  .     -2_565  N
  B         Eu        B                  91.9(4)      4_554  .     -3_555  N
  B         Eu        H1                76.3(13)      4_554  .      1_555  N
  B         Eu        H1               108.4(16)      4_554  .     -3_445  N
  B         Eu        H2                118.1(7)      4_554  .      1_555  N
  B         Eu        H2                 68.3(7)      4_554  .     -3_556  N
  B         Eu        H4                108.4(7)      4_554  .      2_545  N
  B         Eu        H4                21.4(10)      4_554  .      4_554  N
  B         Eu        H4               148.1(15)      4_554  .     -2_566  N
  B         Eu        H4                 64.6(9)      4_554  .     -4_556  N
  B         Eu        B                  95.5(4)     -2_565  .     -3_555  N
  B         Eu        H1               108.4(16)     -2_455  .      1_555  N
  B         Eu        H1                76.3(13)     -2_455  .     -3_445  N
  B         Eu        H2                 68.3(7)     -2_566  .      1_555  N
  B         Eu        H2                118.1(7)     -2_566  .     -3_556  N
  B         Eu        H4                 64.6(9)     -2_566  .      2_545  N
  B         Eu        H4               148.1(15)     -2_566  .      4_554  N
  B         Eu        H4                21.4(10)     -2_566  .     -2_566  N
  B         Eu        H4                108.4(7)     -2_566  .     -4_556  N
  B         Eu        H1               111.1(20)     -3_445  .      1_555  N
  B         Eu        H1               24.05(21)     -3_445  .     -3_445  N
  B         Eu        H2               102.3(19)     -3_556  .      1_555  N
  B         Eu        H2               23.97(26)     -3_556  .     -3_556  N
  B         Eu        H4                159.7(6)     -3_556  .      2_545  N
  B         Eu        H4                98.7(23)     -3_556  .      4_554  N
  B         Eu        H4               114.6(17)     -3_556  .     -2_566  N
  B         Eu        H4                81.0(18)     -3_556  .     -4_556  N
  H1        Eu        H1               130.9(30)      1_555  .     -3_445  N
  H1        Eu        H2                 42.2(8)      1_555  .      1_555  N
  H1        Eu        H2               107.7(15)      1_555  .     -3_556  N
  H1        Eu        H4                74.0(31)      1_555  .      2_545  N
  H1        Eu        H4                92.8(22)      1_555  .      4_554  N
  H1        Eu        H4               107.7(30)      1_555  .     -2_566  N
  H1        Eu        H4               139.7(16)      1_555  .     -4_556  N
  H1        Eu        H2               107.7(15)     -3_556  .      1_555  N
  H1        Eu        H2                 42.2(8)     -3_556  .     -3_556  N
  H1        Eu        H4               139.7(16)     -3_556  .      2_545  N
  H1        Eu        H4               107.7(30)     -3_556  .      4_554  N
  H1        Eu        H4                92.8(22)     -3_556  .     -2_566  N
  H1        Eu        H4                74.0(31)     -3_556  .     -4_556  N
  H2        Eu        H2               116.6(31)      1_555  .     -3_556  N
  H2        Eu        H4                67.6(22)      1_555  .      2_545  N
  H2        Eu        H4               134.8(19)      1_555  .      4_554  N
  H2        Eu        H4                75.1(22)      1_555  .     -2_566  N
  H2        Eu        H4               175.4(17)      1_555  .     -4_556  N
  H2        Eu        H4               175.4(17)     -3_556  .      2_545  N
  H2        Eu        H4                75.1(22)     -3_556  .      4_554  N
  H2        Eu        H4               134.8(19)     -3_556  .     -2_566  N
  H2        Eu        H4                67.6(22)     -3_556  .     -4_556  N
  H4        Eu        H4               100.7(17)      2_545  .      4_554  N
  H4        Eu        H4                46.8(24)      2_545  .     -2_566  N
  H4        Eu        H4               108.2(33)      2_545  .     -4_556  N
  H4        Eu        H4               129.6(27)      4_554  .     -2_566  N
  H4        Eu        H4                46.8(24)      4_554  .     -4_556  N
  H4        Eu        H4               100.7(17)     -2_566  .     -4_556  N
  Eu        B         Eu                130.8(9)      1_555  .      4_555  N
  Eu        B         H1                   63(4)      1_555  .      1_555  N
  Eu        B         H2                   71(5)      1_555  .      1_555  N
  Eu        B         H3                   77(4)      1_555  .      1_555  N
  Eu        B         H4                  172(4)      1_555  .      1_555  N
  Eu        B         H1                   93(5)      4_555  .      1_555  N
  Eu        B         H2                   78(5)      4_555  .      1_555  N
  Eu        B         H3                  151(4)      4_555  .      1_555  N
  Eu        B         H4                   43(4)      4_555  .      1_555  N
  H1        B         H2              109.52(27)      1_555  .      1_555  N
  H1        B         H3              109.51(27)      1_555  .      1_555  N
  H1        B         H4              109.45(27)      1_555  .      1_555  N
  H2        B         H3              109.42(27)      1_555  .      1_555  N
  H2        B         H4              109.44(27)      1_555  .      1_555  N
  H3        B         H4              109.49(27)      1_555  .      1_555  N
  Eu        H1        B                    93(4)      1_555  .      1_555  N
  Eu        H2        B                    85(5)      1_555  .      1_555  N
  Eu        H4        Eu               133.2(24)      2_555  .      4_555  N
  Eu        H4        B                   103(5)      2_555  .      1_555  N
  Eu        H4        B                   115(5)      4_555  .      1_555  N

#===END

data_Sm(BH4)2
_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-03-09T18:19
_audit_author_name                     'Terry David Humphries'

_chemical_name_systematic 
'Samarium Borohydride'
_chemical_formula_structural           'Sm (B H4)2'
_chemical_formula_sum                  'B2 Sm H8'
_chemical_formula_weight               180.08
_cell_formula_units_Z                  4
_cell_measurement_temperature          498
_cell_special_details		       'measured under vacuum inside sapphire capillary'

_refine_ls_shift/su_max                0.07
_refine_ls_shift/su_mean               0.01
_refine_ls_number_parameters           23
_refine_ls_goodness_of_fit_all         0.20
_refine_ls_number_restraints           10
_refine_ls_matrix_type                 full
_diffrn_radiation_probe                x-ray
_diffrn_radiation_wavelength           0.505278
_diffrn_radiation_type                 synchrotron
_pd_proc_ls_prof_R_factor              0.0184
_pd_proc_ls_prof_wR_factor             0.0285
_pd_proc_ls_prof_wR_expected           0.1417
_refine_ls_R_Fsqd_factor               0.06556

_cell_length_a                         6.97129(14)
_cell_length_b                         8.43870(17)
_cell_length_c                         7.56841(14)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           445.239(9)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "P b c n"
_space_group_name_Hall                 '-P 2n 2ab' 

_exptl_crystal_density_diffrn          2.686 
_exptl_crystal_density_method          'not measured' 
_exptl_crystal_F_000                   320.0 

loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,+z 
       3 +x,-y,+z+1/2 
       4 -x+1/2,-y+1/2,+z+1/2 
      -1 -x,-y,-z 
      -2 +x+1/2,-y+1/2,-z 
      -3 -x,+y,-z+1/2 
      -4 +x+1/2,+y+1/2,-z+1/2 

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Sm
SM      0.0          0.15216(14)  0.25         1.0        Uiso   0.02850(31)   4
B 
B       0.2544(14)   0.3710(18)   0.4218(14)   1.0        Uiso   0.003(5)      8
H 
H1      0.384(4)     0.292(4)     0.369(6)     1.0        Uiso   0.003(5)      8
H 
H2      0.153(6)     0.292(5)     0.514(7)     1.0        Uiso   0.003(5)      8
H 
H3      0.164(7)     0.421(6)     0.300(4)     1.0        Uiso   0.003(5)      8
H 
H4      0.316(6)     0.479(5)     0.506(7)     1.0        Uiso   0.003(5)      8

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Sm  4.0        
                   H  32.0        
                   B   8.0 

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  SM        B                2.872(13)  .      1_555  N
  SM        B                3.023(10)  .      4_554  N
  SM        B                3.023(10)  .     -2_456  N
  SM        B                2.872(13)  .     -3_555  N
  SM        H2                 2.55(7)  .      1_555  N
  SM        H2                 2.55(7)  .     -3_555  N
  SM        H3                 2.57(6)  .      1_555  N
  SM        H3                 2.57(6)  .     -3_555  N
  SM        H4                 2.74(7)  .      2_545  N
  SM        H4                 2.51(6)  .      4_554  N
  SM        H4                 2.51(6)  .     -2_456  N
  SM        H4                 2.74(7)  .     -4_445  N
  B         SM               2.872(13)  .      1_555  N
  B         SM               3.023(10)  .      4_555  N
  B         H1              1.1950(18)  .      1_555  N
  B         H2              1.1955(18)  .      1_555  N
  B         H3              1.1953(18)  .      1_555  N
  B         H4              1.1953(18)  .      1_555  N
  H1        B               1.1950(18)  .      1_555  N
  H1        H2              1.9519(20)  .      1_555  N
  H1        H3              1.9518(20)  .      1_555  N
  H1        H4              1.9525(20)  .      1_555  N
  H2        SM                 2.55(7)  .      1_555  N
  H2        B               1.1955(18)  .      1_555  N
  H2        H1              1.9519(20)  .      1_555  N
  H2        H3              1.9521(20)  .      1_555  N
  H2        H4              1.9514(20)  .      1_555  N
  H3        SM                 2.57(6)  .      1_555  N
  H3        B               1.1953(18)  .      1_555  N
  H3        H1              1.9518(20)  .      1_555  N
  H3        H2              1.9521(20)  .      1_555  N
  H3        H4              1.9516(20)  .      1_555  N
  H4        SM                 2.74(7)  .      2_555  N
  H4        SM                 2.51(6)  .      4_555  N
  H4        B               1.1953(18)  .      1_555  N
  H4        H1              1.9525(20)  .      1_555  N
  H4        H2              1.9514(20)  .      1_555  N
  H4        H3              1.9516(20)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  H2        SM        H2               124.9(17)      1_555  .     -3_556  N
  H2        SM        H3                 44.9(4)      1_555  .      1_555  N
  H2        SM        H3                83.8(11)      1_555  .     -3_556  N
  H2        SM        H4               124.6(15)      1_555  .      4_554  N
  H2        SM        H4                80.9(10)      1_555  .     -2_566  N
  H2        SM        H3                83.8(11)     -3_556  .      1_555  N
  H2        SM        H3                 44.9(4)     -3_556  .     -3_556  N
  H2        SM        H4                80.9(10)     -3_556  .      4_554  N
  H2        SM        H4               124.6(15)     -3_556  .     -2_566  N
  H3        SM        H3                56.0(14)      1_555  .     -3_556  N
  H3        SM        H4               105.7(15)      1_555  .      4_554  N
  H3        SM        H4               120.7(13)      1_555  .     -2_566  N
  H3        SM        H4               120.7(13)     -3_556  .      4_554  N
  H3        SM        H4               105.7(15)     -3_556  .     -2_566  N
  H4        SM        H4               127.4(10)      4_554  .     -2_566  N
  H1        B         H2              109.48(20)      1_555  .      1_555  N
  H1        B         H3              109.48(20)      1_555  .      1_555  N
  H1        B         H4              109.54(20)      1_555  .      1_555  N
  H2        B         H3              109.47(20)      1_555  .      1_555  N
  H2        B         H4              109.42(20)      1_555  .      1_555  N
  H3        B         H4              109.44(20)      1_555  .      1_555  N
  SM        H2        B                 92.9(31)      1_555  .      1_555  N
  SM        H3        B                 92.2(29)      1_555  .      1_555  N
  SM        H4        B                103.7(31)      4_555  .      1_555  N
#===END