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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_42001-ICSD
_audit_block_doi                 10.5517/cc13xd2h
_database_code_depnum_ccdc_archive 'CCDC 1040176'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD              42001
_audit_creation_date             2000/07/15
_chemical_name_systematic        'Aluminum Nitride'
_chemical_formula_structural     'Al N'
_chemical_formula_sum            'Al1 N1'
_cell_length_a                   3.081
_cell_length_b                   3.081
_cell_length_c                   5.031
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     41.36
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_Int_Tables_number      186
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+.5'
2 'x-y, -y, z+.5'
3 'y, x, z+.5'
4 'x-y, x, z+.5'
5 'y, -x+y, z+.5'
6 '-x, -y, z+.5'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3
N3- -3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Al1 Al3+ 2 b 0.3333 0.6667 0 1. 0
N1 N3- 2 b 0.3333 0.6667 0.382 1. 0

#End of data_42001-ICSD


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_157398-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1040177'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD              157398
_audit_creation_date             2008/02/01
_chemical_name_systematic        'Gallium Nitride - Thick Layer'
_chemical_formula_structural     'Ga N'
_chemical_formula_sum            'Ga1 N1'
_cell_length_a                   3.1972(12)
_cell_length_b                   3.1972(12)
_cell_length_c                   5.207(3)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_volume                     46.1
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_Int_Tables_number      186
_refine_ls_R_factor_all          .0088
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+.5'
2 'x-y, -y, z+.5'
3 'y, x, z+.5'
4 'x-y, x, z+.5'
5 'y, -x+y, z+.5'
6 '-x, -y, z+.5'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3
N3- -3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ga1 Ga3+ 2 b 0.6667 0.3333 0.5912(2) 1. 0
N1 N3- 2 b 0.6667 0.3333 0.9688(2) 1. 0

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga1 Ga3+ 0.002(1) 0.002(1) 0.003(1) 0. 0. 0.
N1 N3- 0.003(1) 0.003(1) 0.004(1) 0. 0. 0.
#End of data_157398-ICSD


