# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

data_LIAB1NH_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-01-07T15:25

_pd_phase_name                         LiAB_N2H4
_cell_length_a                         10.0458(12)
_cell_length_b                         6.2974(5)
_cell_length_c                         7.4753(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       107.5501(30)
_cell_angle_gamma                      90.0
_cell_volume                           450.89(12)
_cell_measurement_temperature          298
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/n"

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Li         4.0    0.000    0.000
 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 
  International_Tables_Vol_C
  B          4.0    0.000    0.000
 2.05450 23.2185 1.33260 1.02100 1.09790 60.3498 0.70680 0.14030 -0.1932 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  H         36.0    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C

_diffrn_radiation_probe                x-ray
_diffrn_radiation_type                 'Cu K\a'
_diffrn_radiation_wavelength          1.5418
_diffrn_radiation_wavelength_wt         1.0
_diffrn_ambient_temperature            298
_pd_proc_ls_prof_R_factor              0.0172
_pd_proc_ls_prof_wR_factor             0.0222
_pd_proc_ls_prof_wR_expected           0.0131
_refine_ls_R_Fsqd_factor               0.09506
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_peak_cutoff 0.01000
_pd_proc_info_datetime                 2014-01-07T15:25:31
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              5.3453
_pd_meas_2theta_range_max              80.3293
_pd_meas_2theta_range_inc              0.013
_pd_proc_2theta_range_min              5.30822
_pd_proc_2theta_range_max              80.29223
_pd_proc_2theta_range_inc              0.013
_pd_meas_number_of_points              5769
_pd_proc_number_of_points              5769
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.03
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_all         1.70
_refine_ls_number_restraints           2
_refine_ls_matrix_type                 full
_reflns_number_total                   272
_reflns_limit_h_min                    0
_reflns_limit_h_max                    6
_reflns_limit_k_min                    0
_reflns_limit_k_max                    4
_reflns_limit_l_min                    -5
_reflns_limit_l_max                    4
_reflns_d_resolution_high              1.512
_reflns_d_resolution_low               6.780

loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x+1/2,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +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
Li Li1  0.6402(7)  0.6434(10)  0.9157(6)    1.0    Uiso   0.015         4
B  B1   0.3783(4)  0.7114(7)   0.5799(7)    1.0    Uiso   0.02007       4
N  N1   0.5334(5)  0.7785(5)   0.6579(5)    1.0    Uiso   0.02007       4
H  H1   0.3127(6)  0.7573(18)  0.6911(9)    1.0    Uiso   0.03087       4
H  H2   0.3675(7)  0.5177(7)   0.5514(13)   1.0    Uiso   0.03087       4
H  H3   0.3150(5)  0.7982(10)  0.4269(7)    1.0    Uiso   0.03087       4
H  H4   0.5450(7)  0.9405(6)   0.6573(11)   1.0    Uiso   0.03087       4
H  H5   0.5889(5)  0.7228(15)  0.5727(6)    1.0    Uiso   0.03087       4
N  N2   0.6143(4)  0.3064(9)   0.9285(4)    1.0    Uiso   0.02007       4
N  N3   0.4662(4)  0.2607(8)   0.8910(4)    1.0    Uiso   0.02007       4
H  H6   0.6588(5)  0.2492(12)  0.8301(5)    1.0    Uiso   0.03087       4
H  H7   0.6599(5)  0.2438(6)   0.0589(10)   1.0    Uiso   0.03087       4
H  H8   0.4395(9)  0.1196(10)  0.8227(9)    1.0    Uiso   0.03087       4
H  H9   0.4147(5)  0.3785(12)  0.7985(8)    1.0    Uiso   0.03087       4
 
_chemical_formula_sum                  "B H9 Li N3"
_chemical_formula_weight               68.84
_cell_formula_units_Z                  4

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
  Li1       B1                2.509(5)  .     -2_565  N
  Li1       N1              2.084(6)  .      1_555  N
  Li1       H1                2.341(6)  .     -2_565  N
  Li1       H3                1.772(9)  .     -2_565  N
  Li1       N2                2.143(5)  .      1_555  N
  Li1       N3                2.124(5)  .     -1_667  N
  B1        Li1               2.509(5)  .     -2_464  N
  B1        N1             1.549(7)  .      1_555  N
  B1        H1              1.241(8)  .      1_555  N
  B1        H2             1.237(6)  .      1_555  N
  B1        H3              1.254(7)  .      1_555  N
  N1        Li1            2.084(6)  .      1_555  N
  N1        B1             1.549(7)  .      1_555  N
  N1        H4              1.027(5)  .      1_555  N
  N1        H5              1.027(7)  .      1_555  N
  H1        Li1               2.341(6)  .     -2_464  N
  H1        B1              1.241(8)  .      1_555  N
  H2        B1             1.237(6)  .      1_555  N
  H2        H5                1.895(5)  .     -1_666  N
  H3        Li1               1.772(9)  .     -2_464  N
  H3        B1              1.254(7)  .      1_555  N
  H4        N1              1.027(5)  .      1_555  N
  H5        N1              1.027(7)  .      1_555  N
  H5        H2                1.895(5)  .     -1_666  N
  N2        Li1               2.143(5)  .      1_555  N
  N2        N3             1.457(6)  .      1_555  N
  N2        H6              1.034(6)  .      1_555  N
  N2        H7               1.023(20)  .      1_556  N
  N3        Li1               2.124(5)  .     -1_667  N
  N3        N2             1.457(6)  .      1_555  N
  N3        H8              1.020(8)  .      1_555  N
  N3        H9              1.039(8)  .      1_555  N
  H6        N2              1.034(6)  .      1_555  N
  H7        N2               1.023(20)  .      1_554  N
  H8        N3              1.020(8)  .      1_555  N
  H9        N3              1.039(8)  .      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
  B1        Li1       N1              116.92(31)     -2_676  .      1_555  N
  N1        Li1       N2              114.20(29)      1_555  .      1_555  N
  N1        Li1       N3              106.93(26)      1_555  .     -1_667  N
  N2        Li1       N3               98.80(29)      1_555  .     -1_667  N
  N1        B1        H1              111.241(6)      1_555  .      1_555  N
  N1        B1        H2            111.1161(17)      1_555  .      1_555  N
  N1        B1        H3              113.613(4)      1_555  .      1_555  N
  H1        B1        H2            107.9358(17)      1_555  .      1_555  N
  H1        B1        H3              106.454(6)      1_555  .      1_555  N
  H2        B1        H3              106.143(4)      1_555  .      1_555  N
  Li1       N1        B1              114.565(4)      1_555  .      1_555  N
  Li1       N1        H4            112.4667(26)      1_555  .      1_555  N
  Li1       N1        H5              102.090(6)      1_555  .      1_555  N
  B1        N1        H4            111.8638(12)      1_555  .      1_555  N
  B1        N1        H5              110.286(6)      1_555  .      1_555  N
  H4        N1        H5            104.6311(28)      1_555  .      1_555  N
  Li1       N2        N3                108.5(4)      1_555  .      1_555  N
  Li1       N2        H6              103.25(33)      1_555  .      1_555  N
  Li1       N2        H7               113.5(20)      1_555  .      1_556  N
  N3        N2        H6              115.5(4)      1_555  .      1_555  N
  N3        N2        H7               104.7(12)      1_555  .      1_556  N
  H6        N2        H7              112.2(20)      1_555  .      1_556  N        
  Li1       N3        N2              120.4(27)     -1_667  .      1_555  N
  Li1       N3        H8                118.1(4)     -1_667  .      1_555  N
  Li1       N3        H9               90.31(35)     -1_667  .      1_555  N
  N2        N3        H8            111.0415(14)      1_555  .      1_555  N
  N2        N3        H9              105.806(4)      1_555  .      1_555  N
  H8        N3        H9              106.492(6)      1_555  .      1_555  N
 




