# Electronic Supplementary Material (ESI) for Energy & Environmental Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Energy Environ.Sci.'

_journal_coden_Cambridge         1148

_publ_contact_author_name        'Yu, Xuebin'
_publ_contact_author_email       yuxuebin@hotmail.com

_publ_section_title              
;
Stabilization of BH4 Group in Zinc Borohydride via
Adduct of Ammonia towards a Pure Hydrogen Release
;
_publ_author_name                'Xuebin Yu'

# Attachment '- Zn(BH4)2_2NH3-experimental.cif'

data_Structure
_database_code_depnum_ccdc_archive 'CCDC 784593'
#TrackingRef '- Zn(BH4)2_2NH3-experimental.cif'

_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2010-07-05
_audit_update_record             2010-07-05
_chemical_formula_sum            'N4 B4 Zn2 H28'
_chemical_formula_weight         258.272
_cell_length_a                   6.392(4)
_cell_length_b                   8.417(6)
_cell_length_c                   6.388(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 92.407(4)
_cell_angle_gamma                90.000
_cell_volume                     343.4(4)
_symmetry_int_tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  P_2yb

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,0.500+y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
N ? 1.200
B ? 1.200
Zn ? 1.200
H ? 1.200

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
N4 N 0.2706(65) 0.8739(64) 0.7283(63) 1.000 2 a ? d ? ?
B1 B 0.1997(61) 0.1411(45) 0.231(6) 1.000 2 a ? d ? ?
Zn Zn 0.8803(6) 0.1429(5) 0.1571(6) 1.000 2 a ? d ? ?
N3 N 0.3022(64) 0.4807(66) 0.7299(67) 1.000 2 a ? d ? ?
B2 B 0.2083(55) 0.6294(57) 0.2388(60) 1.000 2 a ? d ? ?
H H 0.2643 0.3671 0.7727 1.000 2 a ? d ? ?
H H 0.4581 0.5002 0.7717 1.000 2 a ? d ? ?
H H 0.2906 0.4875 0.5683 1.000 2 a ? d ? ?
H H 0.0822 0.1482 0.3773 1.000 2 a ? d ? ?
H H 0.1329 0.1919 0.0590 1.000 2 a ? d ? ?
H H 0.3359 0.2332 0.2783 1.000 2 a ? d ? ?
H H 0.2564 0.0056 0.2093 1.000 2 a ? d ? ?
H H 0.1787 0.9677 0.7702 1.000 2 a ? d ? ?
H H 0.4220 0.8927 0.7812 1.000 2 a ? d ? ?
H H 0.2677 0.8682 0.5677 1.000 2 a ? d ? ?
H H 0.1397 0.5016 0.1792 1.000 2 a ? d ? ?
H H 0.3760 0.6119 0.3316 1.000 2 a ? d ? ?
H H 0.2507 0.7171 0.0891 1.000 2 a ? d ? ?
H H 0.0806 0.7006 0.3364 1.000 2 a ? d ? ?


# Attachment '- CaBNH-2-calculated.cif'

data_CaBNH-1-opt
_database_code_depnum_ccdc_archive 'CCDC 842498'
#TrackingRef '- CaBNH-2-calculated.cif'

_audit_creation_date             2010-12-16
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PBCN
_symmetry_Int_Tables_number      60
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,-z
-x,-y,-z
x+1/2,y+1/2,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,z
_cell_length_a                   6.4728
_cell_length_b                   8.2730
_cell_length_c                   12.4126
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H1 H 0.26544 0.34770 0.05419 0.00000 Uiso 1.00
H2 H 0.82162 0.33633 0.66900 0.00000 Uiso 1.00
H3 H 0.60752 0.48346 0.60706 0.00000 Uiso 1.00
H4 H 0.73243 0.53185 0.74876 0.00000 Uiso 1.00
H5 H 0.90184 0.54979 0.61316 0.00000 Uiso 1.00
H6 H 0.79783 0.84028 0.96905 0.00000 Uiso 1.00
H7 H 0.88374 0.29885 0.88014 0.00000 Uiso 1.00
B8 B 0.76613 0.52352 0.15951 0.00000 Uiso 1.00
N9 N 0.24221 0.23852 0.09145 0.00000 Uiso 1.00
Ca10 Ca -0.00000 0.24766 0.25000 0.00000 Uiso 1.00

# Attachment '- MgBNH-2.calculated.cif'

data_MgBNH-1.opt
_database_code_depnum_ccdc_archive 'CCDC 842499'
#TrackingRef '- MgBNH-2.calculated.cif'

_audit_creation_date             2010-12-16
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   PBCA
_symmetry_Int_Tables_number      61
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
-x,-y,-z
x+1/2,y,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y+1/2,z
_cell_length_a                   9.3612
_cell_length_b                   17.9632
_cell_length_c                   8.7252
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H1 H 0.16319 0.53214 0.59499 0.00000 Uiso 1.00
H2 H 0.12246 0.54462 0.41320 0.00000 Uiso 1.00
H3 H 0.24782 0.48347 0.46073 0.00000 Uiso 1.00
H4 H 0.16975 0.68804 0.65003 0.00000 Uiso 1.00
H5 H 0.26999 0.75714 0.58452 0.00000 Uiso 1.00
H6 H 0.14049 0.72210 0.47764 0.00000 Uiso 1.00
H7 H 0.28058 0.64050 0.23093 0.00000 Uiso 1.00
H8 H 0.43953 0.65085 0.08255 0.00000 Uiso 1.00
H9 H 0.45461 0.57825 0.25447 0.00000 Uiso 1.00
H10 H 0.46467 0.68733 0.29563 0.00000 Uiso 1.00
H11 H -0.48496 0.67078 0.59912 0.00000 Uiso 1.00
H12 H -0.51649 0.59914 0.76902 0.00000 Uiso 1.00
H13 H -0.32564 0.60745 0.66128 0.00000 Uiso 1.00
H14 H -0.48686 0.55943 0.55903 0.00000 Uiso 1.00
B15 B 0.41024 0.63941 0.21435 0.00000 Uiso 1.00
B16 B -0.45425 0.60898 0.64930 0.00000 Uiso 1.00
N17 N 0.20638 0.53504 0.48679 0.00000 Uiso 1.00
N18 N 0.22005 0.70831 0.55364 0.00000 Uiso 1.00
Mg19 Mg 0.35822 0.62364 0.46528 0.00000 Uiso 1.00

# Attachment '- Zn(BH4)2_2NH3-calculated.cif'

data_ZnBNH-1
_database_code_depnum_ccdc_archive 'CCDC 842500'
#TrackingRef '- Zn(BH4)2_2NH3-calculated.cif'

_audit_creation_date             2010-12-16
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P21
_symmetry_Int_Tables_number      4
_symmetry_cell_setting           monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
_cell_length_a                   6.4919
_cell_length_b                   8.8878
_cell_length_c                   6.4625
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.8200
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
H1 H 0.73810 0.38360 0.21140 0.00000 Uiso 1.00
H2 H 0.54760 0.50990 0.21220 0.00000 Uiso 1.00
H3 H 0.71230 0.49830 0.41410 0.00000 Uiso 1.00
H4 H -0.11290 0.06460 0.75550 0.00000 Uiso 1.00
H5 H -0.13690 0.26000 0.92930 0.00000 Uiso 1.00
H6 H -0.32110 0.21670 0.69060 0.00000 Uiso 1.00
H7 H -0.33050 0.09300 0.95690 0.00000 Uiso 1.00
H8 H 0.82800 0.93480 0.25730 0.00000 Uiso 1.00
H9 H 0.60690 0.84080 0.27300 0.00000 Uiso 1.00
H10 H 0.79630 0.81030 0.44730 0.00000 Uiso 1.00
H11 H 0.89040 0.53570 -0.13290 0.00000 Uiso 1.00
H12 H 0.65740 0.59600 -0.31380 0.00000 Uiso 1.00
H13 H 0.75950 0.74840 -0.12020 0.00000 Uiso 1.00
H14 H 0.94380 0.68910 -0.34210 0.00000 Uiso 1.00
B15 B -0.22750 0.15890 0.83380 0.00000 Uiso 1.00
B16 B 0.81360 0.64210 -0.22940 0.00000 Uiso 1.00
N17 N 0.69970 0.49070 0.25530 0.00000 Uiso 1.00
N18 N 0.76420 0.83270 0.29320 0.00000 Uiso 1.00
Zn19 Zn 0.12230 0.15590 0.88000 0.00000 Uiso 1.00