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data_62712-ICSD
_gdis_folder_name minerals
_gdis_entry_name defernite
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 62712
_chemical_name_systematic 'Calcium hydroxichloride carbonate hydrate *'
_chemical_name_mineral 'Defernite'
_chemical_formula_structural 'Ca6 (C O2.65)2 (O H.657)7 (H2 O)2'
_chemical_formula_analytical 'Ca6 (C O3)2 (O H)8 (H2 O)2'
_chemical_formula_sum 'H8.599 Ca6 O14.3'
_publ_section_title 'La structure cristalline de la defernite.'
loop_
_publ_author_name
'Liebich, B W'
'Sarp, H'
_journal_name_full
;
Schweizerische Mineralogische und Petrographische Mitteilungen
;
_journal_coden_ASTM SMPTA8
_journal_volume 65
_journal_year 1985
_journal_page_first 153
_journal_page_last 158
_cell_length_a 17.85999(500)
_cell_length_b 22.77499(600)
_cell_length_c 3.658(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1487.9
_cell_formula_units_Z 4
_exptl_crystal_density_meas 2.5
_symmetry_space_group_name_H-M 'P n a m'
_symmetry_Int_Tables_number 62
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2-z'
'-x,-y,1/2+z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2+z'
'x,y,1/2-z'
'1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C4+ 4.000
O2- -2.000
H1+ 1.000
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
_atom_site_calc_flag
Ca1 Ca2+ 4 c 0.7113(6) 0.0827(4) 0.25 1. 0 d
Ca2 Ca2+ 4 c 0.5335(6) 0.4267(4) 0.25 1. 0 d
Ca3 Ca2+ 4 c 0.3713(6) 0.1795(4) 0.25 1. 0 d
Ca4 Ca2+ 4 c 0.6204(6) 0.6577(4) 0.25 1. 0 d
Ca5 Ca2+ 4 c 0.7689(5) 0.9096(4) 0.25 1. 0 d
Ca6 Ca2+ 4 c 0.9745(5) 0.5740(4) 0.25 1. 0 d
C1 C4+ 4 c 0.370(3) 0.473 0.25 1. 0 d
C2 C4+ 4 c 0.869(2) 0.471 0.25 1. 0 d
O1 O2- 4 c 0.152(1) 0.112(1) 0.25 1. 1 d
O2 O2- 4 c 0.715(2) 0.811(1) 0.25 1. 1 d
O3 O2- 4 c 0.077(1) 0.383(1) 0.25 1. 1 d
O4 O2- 4 c 0.251(2) 0.858(1) 0.25 1. 1 d
O5 O2- 4 c 0.047(2) 0.661(1) 0.25 1. 1 d
O6 O2- 4 c 0.405(1) 0.282(1) 0.25 1. 1 d
O7 O2- 4 c 0.496(2) 0.632(1) 0.25 1. 1 d
O8 O2- 4 c 0.388(1) 0.415(1) 0.25 1. 0 d
O9 O2- 4 c 0.433(8) 0.501(1) 0.25 1. 0 d
O10 O2- 4 c 0.305(2) 0.491(2) 0.25 1. 0 d
O11 O2- 4 c 0.949 0.47 0.25 1. 0 d
O12 O2- 4 c 0.811 0.426 0.25 1. 0 d
O13 O2- 4 c 0.844 0.529 0.25 1. 0 d
O14 O2- 8 d 0.394(3) 0.76 0.36(1) 0.35 2 d
O15 O2- 8 d 0.101(3) 0.252 0.39(1) 0.3 2 d
H1 H1+ 4 ? -1. -1. -1. 8.6 0 dum
_refine_ls_R_factor_all 0.142
data_30782-ICSD
_gdis_folder_name minerals
_gdis_entry_name whewellite
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 30782
_chemical_name_systematic 'Calcium oxalate hydrate'
_chemical_name_mineral 'Whewellite'
_chemical_compound_source 'from urinary calculi'
_chemical_formula_structural 'Ca (C2 O4) (H2 O)'
_chemical_formula_sum 'H2 Ca O5'
_publ_section_title
;
The crystal structures of whewellite and weddellite: re-examination and
comparison
;
loop_
_publ_author_name
'Tazzoli, V'
'Domeneghetti, C'
_journal_name_full 'American Mineralogist'
_journal_coden_ASTM AMMIAY
_journal_volume 65
_journal_year 1980
_journal_page_first 327
_journal_page_last 334
_cell_length_a 6.290(1)
_cell_length_b 14.583(1)
_cell_length_c 10.116(1)
_cell_angle_alpha 90
_cell_angle_beta 109.46(2)
_cell_angle_gamma 90
_cell_volume 874.9
_cell_formula_units_Z 8
_exptl_crystal_density_meas 2.23
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C3+ 3.000
O2- -2.000
H1+ 1.000
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
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0.9676(1) 0.1243(1) 0.0546(1) 1. 0 d
Ca2 Ca2+ 4 e 0.9968(1) 0.1236(1) 0.4357(1) 1. 0 d
C1 C3+ 4 e 0.9832(1) 0.3201(1) 0.2452(2) 1. 0 d
C2 C3+ 4 e 1.0009(2) 0.4270(1) 0.2492(1) 1. 0 d
C3 C3+ 4 e 0.5189(2) 0.1266(1) 0.1812(1) 1. 0 d
C4 C3+ 4 e 0.4505(2) 0.1173(1) 0.3131(1) 1. 0 d
O1 O2- 4 e 0.9756(2) 0.2826(1) 0.1322(1) 1. 0 d
O2 O2- 4 e 1.0066(2) 0.4659(1) 0.1395(1) 1. 0 d
O3 O2- 4 e 0.9799(2) 0.2819(1) 0.3550(1) 1. 0 d
O4 O2- 4 e 1.0073(2) 0.4658(1) 0.3614(1) 1. 0 d
O5 O2- 4 e 0.3614(2) 0.1418(1) 0.0690(1) 1. 0 d
O6 O2- 4 e 0.7245(2) 0.1227(1) 0.1974(1) 1. 0 d
O7 O2- 4 e 0.2438(1) 0.1229(1) 0.2957(1) 1. 0 d
O8 O2- 4 e 0.6073(2) 0.1068(1) 0.4264(1) 1. 0 d
O9 O2- 4 e 0.3932(3) 0.3459(1) 0.1022(2) 0.85 2 d
O10 O2- 4 e 0.5913(3) 0.3829(3) 0.3908(2) 0.86 2 d
O11 O2- 4 e 0.388 0.396 0.099 0.15 2 d
O12 O2- 4 e 0.584 0.409 0.392 0.14 2 d
H1 H1+ 4 e 0.487 0.372 0.051 0.85 0 d
H2 H1+ 4 e 0.51 0.364 0.426 0.86 0 d
H3 H1+ 4 e 0.53 0.367 0.32 0.86 0 d
H4 H1+ 4 e -1. -1. -1. 1.43 0 dum
_refine_ls_R_factor_all 0.033
data_30783-ICSD
_gdis_folder_name minerals
_gdis_entry_name weddellite
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 30783
_chemical_name_systematic 'Calcium oxalate 2.4-hydrate'
_chemical_name_mineral 'Weddellite'
_chemical_compound_source 'from urinary calculi'
_chemical_formula_structural 'Ca (C2 O4) (H2 O)2.375'
_chemical_formula_sum 'H4.75 Ca O6.375'
_publ_section_title
;
The crystal structures of whewellite and weddellite: re-examination and
comparison
;
loop_
_publ_author_name
'Tazzoli, V'
'Domeneghetti, C'
_journal_name_full 'American Mineralogist'
_journal_coden_ASTM AMMIAY
_journal_volume 65
_journal_year 1980
_journal_page_first 327
_journal_page_last 334
_cell_length_a 12.371(3)
_cell_length_b 12.371(3)
_cell_length_c 7.357(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1125.9
_cell_formula_units_Z 8
_exptl_crystal_density_meas 1.94
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_Int_Tables_number 87
_symmetry_cell_setting tetragonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'-y,x,z'
'y,-x,z'
'-x,-y,-z'
'x,y,-z'
'y,-x,-z'
'-y,x,-z'
'1/2+x,1/2+y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'1/2-y,1/2+x,1/2+z'
'1/2+y,1/2-x,1/2+z'
'1/2-x,1/2-y,1/2-z'
'1/2+x,1/2+y,1/2-z'
'1/2+y,1/2-x,1/2-z'
'1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C3+ 3.000
O2- -2.000
Ca2+ 2.000
H1+ 1.000
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
_atom_site_calc_flag
C1 C3+ 16 i 0.4464(2) 0.2415(2) 0.1053(3) 1. 0 d
O1 O2- 16 i 0.3564(1) 0.2458(1) 0.1829(2) 1. 0 d
O2 O2- 16 i 0.2355(2) 0.4634(1) 0.1799(2) 1. 0 d
Ca1 Ca2+ 8 h 0.1993(1) 0.3011(1) 0. 1. 0 d
O3 O2- 8 h 0.1490(3) 0.1145(3) 0. 1. 2 d
O4 O2- 8 h 0.0192(2) 0.3841(3) 0. 1. 2 d
O5 O2- 4 e 0. 0. 0.6830(19) 0.58 2 d
O6 O2- 4 e 0. 0. 0.24 0.17 2 d
H1 H1+ 16 i 0.166 0.071 0.105 1. 0 d
H2 H1+ 16 i 0.35 0.018 0.115 1. 0 d
H3 H1+ 8 h -1. -1. -1. 0.75 0 dum
_refine_ls_R_factor_all 0.032
data_393-ICSD
_gdis_folder_name minerals
_gdis_entry_name pyrolucite
_audit_creation_date 102-03-27
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 393
_chemical_name_systematic 'Manganese(IV) oxide'
_chemical_name_mineral 'Pyrolusite'
_chemical_compound_source 'synthetic, hydrothermal at 973 K, 3kbar'
_chemical_formula_structural 'Mn O2'
_chemical_formula_sum 'Mn O2'
_publ_section_title
;
Rutile-type compounds. V. Refinement of Mn O2 and Mg F2
;
_publ_author_name 'Baur, W H'
_journal_name_full 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM ACBCAR
_journal_volume 32
_journal_year 1976
_journal_page_first 2200
_journal_page_last 2204
_cell_length_a 4.3983(3)
_cell_length_b 4.3983(3)
_cell_length_c 2.8730(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 55.6
_cell_formula_units_Z 2
_exptl_crystal_density_meas 5.1
_symmetry_space_group_name_H-M 'P 42/m n m'
_symmetry_Int_Tables_number 136
_symmetry_cell_setting tetragonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2+y,1/2+z'
'-x,-y,-z'
'x,y,-z'
'1/2-x,1/2+y,1/2-z'
'1/2+x,1/2-y,1/2-z'
'y,x,z'
'-y,-x,z'
'1/2-y,1/2+x,1/2+z'
'1/2+y,1/2-x,1/2+z'
'-y,-x,-z'
'y,x,-z'
'1/2+y,1/2-x,1/2-z'
'1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn4+ 4.000
O2- -2.000
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
_atom_site_calc_flag
Mn1 Mn4+ 2 a 0. 0. 0. 1. 0 d
O1 O2- 4 f 0.30515(11) 0.30515(11) 0. 1. 0 d
_refine_ls_R_factor_all 0.0144
data_78331-ICSD
_gdis_folder_name minerals
_gdis_entry_name ramsdellite
_audit_creation_date 102-03-27
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 78331
_chemical_name_systematic 'Manganese oxide - $-gamma'
_chemical_name_mineral 'Ramsdellite'
_chemical_compound_source
;
synthetic by hydrothermal treatment of LiMnO4
;
_chemical_formula_structural 'Mn O2'
_chemical_formula_sum 'Mn O2'
_publ_section_title
;
A powder neutron diffraction study of $-lambda and $-gamma manganese
dioxide and of Li Mn2 O4
;
loop_
_publ_author_name
'Fong, C'
'Kennedy, B J'
'Elcombe, M M'
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_coden_ASTM ZEKRDZ
_journal_volume 209
_journal_year 1994
_journal_page_first 941
_journal_page_last 945
_cell_length_a 9.3229(11)
_cell_length_b 4.4533(7)
_cell_length_c 2.8482(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 118.3
_cell_formula_units_Z 4
_exptl_crystal_density_meas 4.8
_symmetry_space_group_name_H-M 'P n a m'
_symmetry_Int_Tables_number 62
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2-z'
'-x,-y,1/2+z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2+z'
'x,y,1/2-z'
'1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn4+ 4.000
O2- -2.000
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
_atom_site_calc_flag
Mn1 Mn4+ 4 c 0.1203(15) 0.0130(33) 0.25 1. 0 d
O1 O2- 4 c 0.0356(15) 0.2311(15) 0.75 1. 0 d
O2 O2- 4 c 0.2842(12) 0.2934(20) 0.25 1. 0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mn1 0.020(4) 0.013(4) 0. 0.029(5) 0. 0.017(3)
O2 0.006(3) -0.027(3) 0. 0.050(5) 0. 0.008(3)
_refine_ls_R_factor_all 0.0427
|