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PF_sd_1622133.cif
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PF_sd_1622133.cif
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##CIF_1.1
data_sm_global
#Used dictionaries
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic 2.4.2 .
cif_pd.dic 1.0.1 .
cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com'
#About this content and reference
_sm_credits_copyright
;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
http://www.paulingfile.com
Unique LPF ID Number SD1622133
Project Coordinator: Shuichi Iwata
Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase
Diagrams), Fritz Hulliger (Physical Properties)
(c) Springer & Material Phases Data System (MPDS), Switzerland & National
Institute for Materials Science (NIMS), Japan 2014.
(Data generated pre-2002: (c) Springer & MPDS & NIMS;
post-2001: (c) Springer & MPDS)
All Rights Reserved. Version 2014.06.
;
_audit_creation_method
;This data have been compiled from the crystallographic datasheet for
"Low-Ca orthopyroxene (Ca0.02Mg0.49Fe0.49SiO3) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1622133).
;
_publ_section_references
;Dodd R.T., Grover J.E., Brown G.E. Jr.: <i>Pyroxenes in the Shaw (L-7) chondrite</i>. Geochimica et Cosmochimica Acta <b>39</b> (1975) 1585-1594.
;
#Phase classification
_sm_phase_labels 'Ca0.02Mg0.49Fe0.49SiO3'
_chemical_name_mineral 'enstatite/ferrosilite'
_sm_chemical_compound_class 'silicate'
_sm_phase_prototype 'MgSiO3 '
_sm_pearson_symbol 'oP80'
_symmetry_Int_Tables_number 61
_sm_sample_details
;orthopyroxene group sample from,
electron microprobe analysis; 55.7 wt.% SiO<sub>2</sub>, 11.3 wt.% FeO, 30.7 wt.% MgO,
single crystal (determination of cell parameters),
single crystal, 60 μm (determination of structural parameters)
;
_sm_measurement_details
;precession photographs (determination of cell parameters),
automatic diffractometer; Picker FACS-1 (determination of structural parameters),
X-rays, Mo Kα (determination of cell and structural parameters)
;
_sm_interpretation_details
;complete structure determined,
least-squares refinement; 1028 reflections
;
data_sm_isp_SD1622133-standardized_unitcell
#Cell Parameters
_cell_length_a 5.194
_cell_length_b 18.233
_cell_length_c 8.836
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 0.285
_sm_length_ratio_bc 2.063
_sm_length_ratio_ca 1.701
_cell_volume 836.8
_symmetry_space_group_name_H-M 'Pbca'
_symmetry_Int_Tables_number 61
_cell_formula_units_Z 16
_sm_cell_transformation
;new axes c,a,b; origin shift 0 0 1/2
;
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
O1A 'O' .8c .1 0.0382 0.3171 0.3387 1 4 'tetrahedron, SiMg<sub>3</sub>'
O2A 'O' .8c .1 0.0477 0.31 0.0021 1 1 'single atom, Si'
SiA 'Si' .8c .1 0.0513 0.2287 0.342 1 4 'tetrahedron, O<sub>4</sub>'
O3B 'O' .8c .1 0.1006 0.0526 0.3013 1 2 'non-collinear, Si<sub>2</sub>'
O2B 'O' .8c .1 0.1933 0.0667 0.0151 1 3 'non-coplanar triangle , SiMg<sub>2</sub>'
O1B 'O' .8c .1 0.2016 0.4377 0.1609 1 4 'tetrahedron, SiMg<sub>3</sub>'
SiB 'Si' .8c .1 0.296 0.0262 0.1633 1 4 'tetrahedron, O<sub>4</sub>'
O3A 'O' .8c .1 0.328 0.197 0.2734 1 2 'non-collinear, Si<sub>2</sub>'
M2 '0.660Mg + 0.317Fe + 0.023Ca' .8c .1 0.3635 0.1226 0.4842 1 6 'octahedron, O<sub>6</sub>'
M1 '0.967(4)Mg + 0.033(4)Fe' .8c .1 0.3693 0.3756 0.346 1 6 'octahedron, O<sub>6</sub>'
_sm_atom_site_transformation
;new axes c,a,b; origin shift 0 0 1/2
;
#Isotropic Displacement Parameters
loop_
_atom_site_label_1
_atom_site_B_iso_or_equiv
_sm_atom_site_isotropic_displacement_parameter_type
_atom_site_B_equiv_geom_mean
M1 0.0059(5) 'Biso' ?
M2 0.0063(3) 'Biso' ?
SiA 0.0042(3) 'Biso' ?
SiB 0.0046(3) 'Biso' ?
O1A 0.004(7) 'Biso' ?
O2A 0.0056(8) 'Biso' ?
O3A 0.0067(8) 'Biso' ?
O1B 0.0067(8) 'Biso' ?
O2B 0.0048(8) 'Biso' ?
O3B 0.0024(8) 'Biso' ?
data_sm_isp_SD1622133-published_cell
#Cell Parameters
_cell_length_a 18.233(4)
_cell_length_b 8.836(3)
_cell_length_c 5.194(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 2.063
_sm_length_ratio_bc 1.701
_sm_length_ratio_ca 0.285
_cell_volume 836.79
_symmetry_space_group_name_H-M 'Pbca'
_symmetry_Int_Tables_number 61
_cell_formula_units_Z 16
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
M1 '0.967(4)Mg + 0.033(4)Fe' .8c .1 0.3756(1) 0.654(2) 0.8693(4) 1 ? '?'
M2 '0.660Mg + 0.317Fe + 0.023Ca' .8c .1 0.3774(1) 0.4842(2) 0.3635(3) 1 ? '?'
SiA 'Si' .8c .1 0.2713(1) 0.342(2) 0.0513(3) 1 ? '?'
SiB 'Si' .8c .1 0.4738(1) 0.3367(2) 0.796(3) 1 ? '?'
O1A 'O' .8c .1 0.1829(2) 0.3387(5) 0.0382(8) 1 ? '?'
O2A 'O' .8c .1 0.31(2) 0.5021(5) 0.0477(8) 1 ? '?'
O3A 'O' .8c .1 0.303(2) 0.2266(5) -0.172(9) 1 ? '?'
O1B 'O' .8c .1 0.5623(2) 0.3391(5) 0.7984(9) 1 ? '?'
O2B 'O' .8c .1 0.4333(2) 0.4849(5) 0.6933(9) 1 ? '?'
O3B 'O' .8c .1 0.4474(2) 0.1987(4) 0.6006(8) 1 ? '?'
#Isotropic Displacement Parameters
loop_
_atom_site_label_1
_atom_site_B_iso_or_equiv
_sm_atom_site_isotropic_displacement_parameter_type
_atom_site_B_equiv_geom_mean
M1 0.0059(5) 'Biso' ?
M2 0.0063(3) 'Biso' ?
SiA 0.0042(3) 'Biso' ?
SiB 0.0046(3) 'Biso' ?
O1A 0.004(7) 'Biso' ?
O2A 0.0056(8) 'Biso' ?
O3A 0.0067(8) 'Biso' ?
O1B 0.0067(8) 'Biso' ?
O2B 0.0048(8) 'Biso' ?
O3B 0.0024(8) 'Biso' ?
data_sm_isp_SD1622133-niggli_reduced_cell
#Cell Parameters
_cell_length_a 5.194
_cell_length_b 8.836
_cell_length_c 18.233
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 0.588
_sm_length_ratio_bc 0.485
_sm_length_ratio_ca 3.510
_cell_volume 836.79
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 16
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?