# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

data_201314-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                201314
_audit_creation_date               1982/12/31
_audit_update_record               2000/07/15
_chemical_name_systematic          'Manganese Dicobalt Tetraoxide'
_chemical_formula_structural       'Mn Co2 O4'
_chemical_formula_sum              'Co2 Mn1 O4'
_publ_section_title
;
Ionic repartition in the manganese cobaltite
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary
;
Comptes Rendus Hebdomadaires des Seances de l`Academie des Sciences, 
Serie C, Sciences Chimiques (1966-)
;
 1982 294 427 430 CHDCAQ
_publ_author_name
;
Gautier, J.L.;Barbato, S.;Brenet, J.
;
_cell_length_a                     8.28(2)
_cell_length_b                     8.28
_cell_length_c                     8.28
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       567.66
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d -3 m Z'
_symmetry_Int_Tables_number        227
_refine_ls_R_factor_all            .067
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-z, y+.75, x+.75'
  2	'z+.75, -y, x+.75'
  3	'z+.75, y+.75, -x'
  4	'-z, -y, -x'
  5	'y+.75, x+.75, -z'
  6	'-y, x+.75, z+.75'
  7	'y+.75, -x, z+.75'
  8	'-y, -x, -z'
  9	'x+.75, -z, y+.75'
 10	'x+.75, z+.75, -y'
 11	'-x, z+.75, y+.75'
 12	'-x, -z, -y'
 13	'-z, x+.75, y+.75'
 14	'z+.75, x+.75, -y'
 15	'z+.75, -x, y+.75'
 16	'-z, -x, -y'
 17	'y+.75, -z, x+.75'
 18	'-y, z+.75, x+.75'
 19	'y+.75, z+.75, -x'
 20	'-y, -z, -x'
 21	'x+.75, y+.75, -z'
 22	'x+.75, -y, z+.75'
 23	'-x, y+.75, z+.75'
 24	'-x, -y, -z'
 25	'z, -y+.25, -x+.25'
 26	'-z+.25, y, -x+.25'
 27	'-z+.25, -y+.25, x'
 28	'z, y, x'
 29	'-y+.25, -x+.25, z'
 30	'y, -x+.25, -z+.25'
 31	'-y+.25, x, -z+.25'
 32	'y, x, z'
 33	'-x+.25, z, -y+.25'
 34	'-x+.25, -z+.25, y'
 35	'x, -z+.25, -y+.25'
 36	'x, z, y'
 37	'z, -x+.25, -y+.25'
 38	'-z+.25, -x+.25, y'
 39	'-z+.25, x, -y+.25'
 40	'z, x, y'
 41	'-y+.25, z, -x+.25'
 42	'y, -z+.25, -x+.25'
 43	'-y+.25, -z+.25, x'
 44	'y, z, x'
 45	'-x+.25, -y+.25, z'
 46	'-x+.25, y, -z+.25'
 47	'x, -y+.25, -z+.25'
 48	'x, y, z'
 49	'-z, y+.25, x+.25'
 50	'-z+.5, y+.75, x+.25'
 51	'-z+.5, y+.25, x+.75'
 52	'z+.75, -y+.5, x+.25'
 53	'z+.25, -y, x+.25'
 54	'z+.25, -y+.5, x+.75'
 55	'z+.75, y+.25, -x+.5'
 56	'z+.25, y+.75, -x+.5'
 57	'z+.25, y+.25, -x'
 58	'-z, -y+.5, -x+.5'
 59	'-z+.5, -y, -x+.5'
 60	'-z+.5, -y+.5, -x'
 61	'y+.75, x+.25, -z+.5'
 62	'y+.25, x+.75, -z+.5'
 63	'y+.25, x+.25, -z'
 64	'-y, x+.25, z+.25'
 65	'-y+.5, x+.75, z+.25'
 66	'-y+.5, x+.25, z+.75'
 67	'y+.75, -x+.5, z+.25'
 68	'y+.25, -x, z+.25'
 69	'y+.25, -x+.5, z+.75'
 70	'-y, -x+.5, -z+.5'
 71	'-y+.5, -x, -z+.5'
 72	'-y+.5, -x+.5, -z'
 73	'x+.75, -z+.5, y+.25'
 74	'x+.25, -z, y+.25'
 75	'x+.25, -z+.5, y+.75'
 76	'x+.75, z+.25, -y+.5'
 77	'x+.25, z+.75, -y+.5'
 78	'x+.25, z+.25, -y'
 79	'-x, z+.25, y+.25'
 80	'-x+.5, z+.75, y+.25'
 81	'-x+.5, z+.25, y+.75'
 82	'-x, -z+.5, -y+.5'
 83	'-x+.5, -z, -y+.5'
 84	'-x+.5, -z+.5, -y'
 85	'-z, x+.25, y+.25'
 86	'-z+.5, x+.75, y+.25'
 87	'-z+.5, x+.25, y+.75'
 88	'z+.75, x+.25, -y+.5'
 89	'z+.25, x+.75, -y+.5'
 90	'z+.25, x+.25, -y'
 91	'z+.75, -x+.5, y+.25'
 92	'z+.25, -x, y+.25'
 93	'z+.25, -x+.5, y+.75'
 94	'-z, -x+.5, -y+.5'
 95	'-z+.5, -x, -y+.5'
 96	'-z+.5, -x+.5, -y'
 97	'y+.75, -z+.5, x+.25'
 98	'y+.25, -z, x+.25'
 99	'y+.25, -z+.5, x+.75'
100	'-y, z+.25, x+.25'
101	'-y+.5, z+.75, x+.25'
102	'-y+.5, z+.25, x+.75'
103	'y+.75, z+.25, -x+.5'
104	'y+.25, z+.75, -x+.5'
105	'y+.25, z+.25, -x'
106	'-y, -z+.5, -x+.5'
107	'-y+.5, -z, -x+.5'
108	'-y+.5, -z+.5, -x'
109	'x+.75, y+.25, -z+.5'
110	'x+.25, y+.75, -z+.5'
111	'x+.25, y+.25, -z'
112	'x+.75, -y+.5, z+.25'
113	'x+.25, -y, z+.25'
114	'x+.25, -y+.5, z+.75'
115	'-x, y+.25, z+.25'
116	'-x+.5, y+.75, z+.25'
117	'-x+.5, y+.25, z+.75'
118	'-x, -y+.5, -z+.5'
119	'-x+.5, -y, -z+.5'
120	'-x+.5, -y+.5, -z'
121	'z, -y+.75, -x+.75'
122	'z+.5, -y+.25, -x+.75'
123	'z+.5, -y+.75, -x+.25'
124	'-z+.25, y+.5, -x+.75'
125	'-z+.75, y, -x+.75'
126	'-z+.75, y+.5, -x+.25'
127	'-z+.25, -y+.75, x+.5'
128	'-z+.75, -y+.25, x+.5'
129	'-z+.75, -y+.75, x'
130	'z, y+.5, x+.5'
131	'z+.5, y, x+.5'
132	'z+.5, y+.5, x'
133	'-y+.25, -x+.75, z+.5'
134	'-y+.75, -x+.25, z+.5'
135	'-y+.75, -x+.75, z'
136	'y, -x+.75, -z+.75'
137	'y+.5, -x+.25, -z+.75'
138	'y+.5, -x+.75, -z+.25'
139	'-y+.25, x+.5, -z+.75'
140	'-y+.75, x, -z+.75'
141	'-y+.75, x+.5, -z+.25'
142	'y, x+.5, z+.5'
143	'y+.5, x, z+.5'
144	'y+.5, x+.5, z'
145	'-x+.25, z+.5, -y+.75'
146	'-x+.75, z, -y+.75'
147	'-x+.75, z+.5, -y+.25'
148	'-x+.25, -z+.75, y+.5'
149	'-x+.75, -z+.25, y+.5'
150	'-x+.75, -z+.75, y'
151	'x, -z+.75, -y+.75'
152	'x+.5, -z+.25, -y+.75'
153	'x+.5, -z+.75, -y+.25'
154	'x, z+.5, y+.5'
155	'x+.5, z, y+.5'
156	'x+.5, z+.5, y'
157	'z, -x+.75, -y+.75'
158	'z+.5, -x+.25, -y+.75'
159	'z+.5, -x+.75, -y+.25'
160	'-z+.25, -x+.75, y+.5'
161	'-z+.75, -x+.25, y+.5'
162	'-z+.75, -x+.75, y'
163	'-z+.25, x+.5, -y+.75'
164	'-z+.75, x, -y+.75'
165	'-z+.75, x+.5, -y+.25'
166	'z, x+.5, y+.5'
167	'z+.5, x, y+.5'
168	'z+.5, x+.5, y'
169	'-y+.25, z+.5, -x+.75'
170	'-y+.75, z, -x+.75'
171	'-y+.75, z+.5, -x+.25'
172	'y, -z+.75, -x+.75'
173	'y+.5, -z+.25, -x+.75'
174	'y+.5, -z+.75, -x+.25'
175	'-y+.25, -z+.75, x+.5'
176	'-y+.75, -z+.25, x+.5'
177	'-y+.75, -z+.75, x'
178	'y, z+.5, x+.5'
179	'y+.5, z, x+.5'
180	'y+.5, z+.5, x'
181	'-x+.25, -y+.75, z+.5'
182	'-x+.75, -y+.25, z+.5'
183	'-x+.75, -y+.75, z'
184	'-x+.25, y+.5, -z+.75'
185	'-x+.75, y, -z+.75'
186	'-x+.75, y+.5, -z+.25'
187	'x, -y+.75, -z+.75'
188	'x+.5, -y+.25, -z+.75'
189	'x+.5, -y+.75, -z+.25'
190	'x, y+.5, z+.5'
191	'x+.5, y, z+.5'
192	'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co2+	2
Co3+	3
Mn2+	2
Mn3+	3
O2-	-2
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
Co1 Co2+ 8 a 0.125 0.125 0.125 0.6667 0 
Mn1 Mn2+ 8 a 0.125 0.125 0.125 0.3333 0 
Co2 Co3+ 16 d 0.5 0.5 0.5 0.6667 0 
Mn2 Mn3+ 16 d 0.5 0.5 0.5 0.3333 0 
O1 O2- 32 e 0.264 0.264 0.264 1. 0 

#End of data_201314-ICSD


