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PF_sd_1615854.cif
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PF_sd_1615854.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 SD1615854
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
"Ab99.75Or0.25 (NaAlSi3O8 alb, <i>T</i> = 1243 K) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_1615854).
;
_publ_section_references
;Winter J.K., Ghose S., Okamura F.P.: <i>A high-temperature study of the thermal expansion and the anisotropy of the sodium atom in low albite</i>. American Mineralogist <b>62</b> (1977) 921-931.
;
#Phase classification
_sm_phase_labels 'NaAlSi3O8 alb'
_chemical_name_mineral 'albite'
_sm_chemical_compound_class 'silicate'
_sm_phase_prototype 'NaAlSi3 O8 '
_sm_pearson_symbol 'aP26'
_symmetry_Int_Tables_number 2
_sm_sample_details
;albite low sample from U.S.A. California, Marin County, Tiburon Peninsula,
single crystal (determination of cell parameters),
single crystal, 0.25 mm diameter (determination of structural parameters)
;
_sm_measurement_details
;automatic diffractometer (determination of cell parameters),
automatic diffractometer; Syntex P1 (determination of structural parameters),
X-rays, Mo Kα (determination of cell and structural parameters),
<i>T</i> = 1243 K (determination of cell and structural parameters)
;
_sm_interpretation_details
;complete structure determined; temperature dependence studied,
least-squares refinement; 2002 reflections,
<i>R</i> = 0.039
;
data_sm_isp_SD1615854-standardized_unitcell
#Cell Parameters
_cell_length_a 7.181
_cell_length_b 7.4971
_cell_length_c 7.7934
_cell_angle_alpha 114.487
_cell_angle_beta 106.377
_cell_angle_gamma 101.155
_sm_length_ratio_ab 0.958
_sm_length_ratio_bc 0.962
_sm_length_ratio_ca 1.085
_cell_volume 342.42
_symmetry_space_group_name_H-M 'P-1'
_symmetry_Int_Tables_number 2
_cell_formula_units_Z 2
_sm_cell_transformation
;new axes c,a/2-b/2,a/2+b/2; origin shift 0 1/2 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
Oa1 'O' .2i .1 0.0283 0.6326 0.3584 1 2 'non-collinear, Si<sub>2</sub>'
Obo 'O' .2i .1 0.2012 0.1932 0.4378 1 2 'non-collinear, Si<sub>2</sub>'
T1(o) '0.75Si + 0.25Al' .2i .1 0.2113 0.3351 0.6845 1 4 'tetrahedron, O<sub>4</sub>'
Ocm 'O' .2i .1 0.2466 0.8351 0.2245 1 2 'non-collinear, Si<sub>2</sub>'
T1(m) '0.75Si + 0.25Al' .2i .1 0.237 0.6858 0.3258 1 4 'tetrahedron, O<sub>4</sub>'
Obm 'O' .2i .1 0.2549 0.4721 0.1783 1 2 'non-collinear, Si<sub>2</sub>'
Oco 'O' .2i .1 0.2679 0.2145 0.8305 1 2 'non-collinear, Si<sub>2</sub>'
Oa2 'O' .2i .1 0.2841 0.1077 0.1079 1 2 'non-collinear, Si<sub>2</sub>'
T2(o) '0.75Si + 0.25Al' .2i .1 0.3252 0.0862 0.3132 1 4 'tetrahedron, O<sub>4</sub>'
T2(m) '0.75Si + 0.25Al' .2i .1 0.3596 0.3081 0.0741 1 4 'tetrahedron, O<sub>4</sub>'
Odm 'O' .2i .1 0.572 0.1911 0.4499 1 2 'non-collinear, Si<sub>2</sub>'
Odo 'O' .2i .1 0.6066 0.4122 0.185 1 2 'non-collinear, Si<sub>2</sub>'
Na 'Na' .2i .1 0.8532 0.2101 0.2335 1 5 'trigonal bipyramid, O<sub>5</sub>'
_sm_atom_site_transformation
;new axes c,a/2-b/2,a/2+b/2; origin shift 0 1/2 1/2
;
#Anisotropic Displacement Parameters
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
Na 2.36(5) -0.2(3) 1.37(5) 2.03(3) -1.24(4) 6.12(9)
T1(o) 1.11(1) -0.1(1) 0.5(1) 0.32(1) 0.02(1) 1.13(2)
T1(m) 1.01(1) 0.08(1) 0.47(1) 0.3(1) 0.05(1) 1.02(1)
T2(o) 0.92(1) -0.05(1) 0.4(1) 0.25(1) 0.02(1) 1.36(1)
T2(m) 0.91(1) 0.02(1) 0.44(1) 0.25(1) 0.06(1) 1.39(1)
Oa1 2.42(1) -0.02(2) 1.06(4) 0.61(1) 0.11(2) 1.33(4)
Oa2 1.17(3) -0.02(1) 0.43(3) 0.25(1) 0.12(2) 2.3(5)
Obo 1.64(4) -0.34(2) 1.37(4) 0.73(2) -0.05(3) 2.82(6)
Obm 1.78(5) 0.31(2) 1.75(5) 0.81(2) 0.09(3) 3.59(8)
Oco 1.51(4) -0.19(2) 0.74(4) 0.36(1) -0.07(2) 2.85(6)
Ocm 1.52(4) 0.21(2) 0.74(4) 0.33(1) 0.18(2) 2.9(6)
Odo 1.75(4) 0.15(2) 0.23(4) 0.61(1) 0.16(2) 1.52(5)
Odm 1.9(5) -0.23(2) 0.06(4) 0.68(2) -0.07(2) 1.53(5)
data_sm_isp_SD1615854-published_cell
#Cell Parameters
_cell_length_a 8.277(1)
_cell_length_b 12.86(2)
_cell_length_c 7.181(1)
_cell_angle_alpha 93.33(1)
_cell_angle_beta 116.15(1)
_cell_angle_gamma 87.56(1)
_sm_length_ratio_ab 0.644
_sm_length_ratio_bc 1.791
_sm_length_ratio_ca 0.868
_cell_volume 684.84
_symmetry_space_group_name_H-M 'C-1'
_symmetry_Int_Tables_number 2
_cell_formula_units_Z 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
Na 'Na' .4i .1 0.2782(3) 0.9883(2) 0.1468(4) 1 ? '?'
T1(o) '0.75Si + 0.25Al' .4i .1 0.0098(1) 0.1747(1) 0.2113(1) 1 ? '?'
T1(m) '0.75Si + 0.25Al' .4i .1 0.0058(1) 0.82(1) 0.237(1) 1 ? '?'
T2(o) '0.75Si + 0.25Al' .4i .1 0.6997(1) 0.1135(1) 0.3252(1) 1 ? '?'
T2(m) '0.75Si + 0.25Al' .4i .1 0.6911(1) 0.883(1) 0.3596(1) 1 ? '?'
Oa1 'O' .4i .1 0.0045(3) 0.1371(2) 0.9717(3) 1 ? '?'
Oa2 'O' .4i .1 0.6078(2) 0.0001(3) 0.2841(3) 1 ? '?'
Obo 'O' .4i .1 0.8155(3) 0.1223(2) 0.2012(4) 1 ? '?'
Obm 'O' .4i .1 0.8252(3) 0.8531(3) 0.2549(4) 1 ? '?'
Oco 'O' .4i .1 0.0225(3) 0.308(1) 0.2679(3) 1 ? '?'
Ocm 'O' .4i .1 0.0298(3) 0.6947(1) 0.2466(3) 1 ? '?'
Odo 'O' .4i .1 0.2014(3) 0.1136(2) 0.3934(3) 1 ? '?'
Odm 'O' .4i .1 0.1795(3) 0.8706(2) 0.428(3) 1 ? '?'
#Anisotropic Displacement Parameters
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
Na 2.36(5) -0.2(3) 1.37(5) 2.03(3) -1.24(4) 6.12(9)
T1(o) 1.11(1) -0.1(1) 0.5(1) 0.32(1) 0.02(1) 1.13(2)
T1(m) 1.01(1) 0.08(1) 0.47(1) 0.3(1) 0.05(1) 1.02(1)
T2(o) 0.92(1) -0.05(1) 0.4(1) 0.25(1) 0.02(1) 1.36(1)
T2(m) 0.91(1) 0.02(1) 0.44(1) 0.25(1) 0.06(1) 1.39(1)
Oa1 2.42(1) -0.02(2) 1.06(4) 0.61(1) 0.11(2) 1.33(4)
Oa2 1.17(3) -0.02(1) 0.43(3) 0.25(1) 0.12(2) 2.3(5)
Obo 1.64(4) -0.34(2) 1.37(4) 0.73(2) -0.05(3) 2.82(6)
Obm 1.78(5) 0.31(2) 1.75(5) 0.81(2) 0.09(3) 3.59(8)
Oco 1.51(4) -0.19(2) 0.74(4) 0.36(1) -0.07(2) 2.85(6)
Ocm 1.52(4) 0.21(2) 0.74(4) 0.33(1) 0.18(2) 2.9(6)
Odo 1.75(4) 0.15(2) 0.23(4) 0.61(1) 0.16(2) 1.52(5)
Odm 1.9(5) -0.23(2) 0.06(4) 0.68(2) -0.07(2) 1.53(5)
data_sm_isp_SD1615854-niggli_reduced_cell
#Cell Parameters
_cell_length_a 7.181
_cell_length_b 7.4971
_cell_length_c 7.7934
_cell_angle_alpha 114.487
_cell_angle_beta 106.377
_cell_angle_gamma 101.155
_sm_length_ratio_ab 0.958
_sm_length_ratio_bc 0.962
_sm_length_ratio_ca 1.085
_cell_volume 342.42
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 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
? ? ? ? ? ? ? ? ? ?