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[求助] 求助 Na3V2(PO4)3的cif文件，谢谢已有1人参与

紧急求助磷酸钒钠材料的cif文件，信息如下：rhombohedral crystalline， R–3c 空间群，NASICON–type Na3V2(PO4)3 (JCPDS card No. 53–0018).
谢谢！

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1楼2019-03-21 21:10:10

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jerryboy

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专业: 金属结构材料

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摩托女郎: 金币+200, ★★★★★最佳答案 2019-03-26 14:50:10

你可引用：Zatovsky IV. NASICON-type Na(3)V(2)(PO(4))(3). Acta Crystallogr Sect E Struct Rep Online. 2010;66(Pt 2):i12. Published 2010 Jan 27. doi:10.1107/S1600536810002801

CIF文件如下，复制后粘贴到Notepad，另存为txt文件，然后把后缀名txt改为cif即可。

##############################################################################
### ###
### Electronic paper (Acta Crystallographica Section E) ###
### ###
##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section E. It conforms to the requirements of Notes #
# for Authors for Section E, and has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################

data_global
_audit_creation_method 'WinGX routine CIF_UPDATE'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.4
_journal_data_validation_number ?
_journal_date_recd_electronic 2009-12-19
_journal_date_accepted 2010-01-22
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2010
_journal_volume 66
_journal_issue 2
_journal_page_first i12
_journal_page_last i12
_journal_paper_category QI
_journal_coeditor_code WM2293
_publ_contact_author_name 'Zatovsky, Igor V.'
_publ_contact_author_address
;
Department of Inorganic Chemistry
Taras Shevchenko National University
64, Volodymyrska str.
01601, Kyiv, Ukraine
;
_publ_contact_author_email zvigo@yandex.ru
_publ_contact_author_fax '?'
_publ_contact_author_phone '+38(044)2393288'
_publ_section_title
;
NASICON-type Na~3~V~2~(PO~4~)~3~
;
loop_
_publ_author_name
_publ_author_address
'Igor V. Zatovsky'
;
Department of Inorganic Chemistry
Taras Shevchenko National University
64 Volodymyrska str.
01601 Kyiv
Ukraine
;
data_I
_audit_creation_method 'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
trisodium divanadium(III) tris(orthophosphate)
;
_chemical_formula_moiety 'O12 P3 V2, 3(Na)'
_chemical_formula_sum 'Na3 O12 P3 V2'
_chemical_formula_iupac 'Na3 V2 (P O4)3'
_chemical_formula_weight 455.76
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'R -3 c'
_symmetry_space_group_name_Hall '-R 3 2"c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
_cell_length_a 8.7288(2)
_cell_length_b 8.7288(2)
_cell_length_c 21.8042(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1438.73(7)
_cell_formula_units_Z 6
_cell_measurement_reflns_used 12580
_cell_measurement_theta_min 3.28
_cell_measurement_theta_max 45.00
_cell_measurement_temperature 293(2)
_exptl_crystal_description 'prism'
_exptl_crystal_colour 'green'
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.10
_exptl_crystal_density_diffrn 3.156
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1320
_exptl_absorpt_coefficient_mu 2.656
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(Blessing, 1995)'
_exptl_absorpt_correction_T_min 0.6354
_exptl_absorpt_correction_T_max 0.7802
_exptl_special_details
;
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-3 CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_reflns_number 12580
_diffrn_reflns_av_R_equivalents 0.0634
_diffrn_reflns_theta_min 3.28
_diffrn_reflns_theta_max 45
_diffrn_reflns_theta_full 45
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -43
_diffrn_reflns_limit_l_max 41
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total 1331
_reflns_number_gt 1153
_reflns_threshold_expression 'I>2\s(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0402
_refine_ls_R_factor_gt 0.0316
_refine_ls_wR_factor_ref 0.0752
_refine_ls_goodness_of_fit_ref 1.1
_refine_ls_restrained_S_all 1.1
_refine_ls_number_reflns 1331
_refine_ls_number_parameters 37
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment undef
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+5.1429P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0
_refine_ls_shift/su_mean 0
_refine_diff_density_max 1.122
_refine_diff_density_min -0.735
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef 0.0056(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement 'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction 'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004)
;
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.3333 0.6667 0.019498(13) 0.00690(6) Uani d S 1 . .
Na Na1 0.3333 0.6667 0.1667 0.149(5) Uani d SP 0.805(18) . .
Na Na2 0.6667 0.96726(19) 0.0833 0.0522(10) Uani d SP 0.731(7) . .
P P1 -0.04273(5) 0.3333 0.0833 0.00866(8) Uani d S 1 . .
O O1 0.14193(13) 0.49765(14) 0.07762(5) 0.01643(16) Uani d . 1 . .
O O2 0.54047(16) 0.84480(17) -0.02643(7) 0.0259(2) Uani d . 1 . .
loop_
_atom_site_aniso_label
_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
V1 0.00643(7) 0.00643(7) 0.00784(10) 0.00321(4) 0 0
Na1 0.218(8) 0.218(8) 0.0111(14) 0.109(4) 0 0
Na2 0.0224(8) 0.0170(5) 0.119(2) 0.0112(4) -0.0354(11) -0.0177(5)
P1 0.00635(10) 0.00714(14) 0.01276(15) 0.00357(7) 0.00152(5) 0.00305(11)
O1 0.0089(3) 0.0130(3) 0.0220(4) 0.0015(3) 0.0048(3) 0.0057(3)
O2 0.0185(4) 0.0223(5) 0.0322(6) 0.0067(4) 0.0143(4) 0.0151(4)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O2 2_665 1.9693(10) yes
V1 O2 . 1.9693(11) no
V1 O2 3_565 1.9693(10) no
V1 O1 3_565 2.0271(9) yes
V1 O1 . 2.0271(9) no
V1 O1 2_665 2.0271(9) no
V1 Na2 2_665 3.1070(6) no
V1 Na2 . 3.1070(7) no
V1 Na2 3_565 3.1070(6) no
V1 Na1 . 3.2096(3) no
Na1 O1 . 2.5045(11) yes
Na1 O1 3_565 2.5045(11) no
Na1 O1 2_665 2.5045(11) no
Na1 O1 27 2.5045(11) no
Na1 O1 25_565 2.5045(11) no
Na1 O1 26_455 2.5046(11) no
Na1 V1 25_565 3.2081(2) no
Na1 Na2 2_665 3.3193(6) no
Na1 Na2 26_455 3.3193(6) no
Na1 Na2 . 3.3193(6) no
Na1 Na2 3_565 3.3205(6) no
Na2 O1 3_565 2.3883(12) yes
Na2 O1 17_664 2.3883(12) no
Na2 O1 2_665 2.4448(19) yes
Na2 O1 16_554 2.4449(19) no
Na2 O2 18_654 2.6280(16) yes
Na2 O2 . 2.6281(16) no
Na2 O2 34_665 2.8352(19) yes
Na2 O2 20_565 2.8352(19) no
Na2 P1 1_665 2.9222(11) no
Na2 P1 3_565 2.9222(11) no
Na2 P1 2_665 2.9968(17) no
P1 O2 36_455 1.5227(12) yes
P1 O2 20_455 1.5227(12) no
P1 O1 . 1.5358(10) yes
P1 O1 17_554 1.5359(10) no
P1 Na2 1_445 2.9222(11) no
P1 Na2 2_665 2.9222(11) no
P1 Na2 3_565 2.9968(17) no
O1 Na2 2_665 2.3883(12) no
O1 Na2 3_565 2.4448(19) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 V1 O2 2_665 . 96.44(6) no
O2 V1 O2 2_665 3_565 96.44(6) no
O2 V1 O2 . 3_565 96.44(6) no
O2 V1 O1 2_665 3_565 88.22(5) no
O2 V1 O1 . 3_565 89.72(5) no
O2 V1 O1 3_565 3_565 171.80(6) no
O2 V1 O1 2_665 . 89.72(5) no
O2 V1 O1 . . 171.80(6) no
O2 V1 O1 3_565 . 88.22(5) no
O1 V1 O1 3_565 . 85.05(5) no
O2 V1 O1 2_665 2_665 171.80(6) no
O2 V1 O1 . 2_665 88.22(5) no
O2 V1 O1 3_565 2_665 89.72(5) no
O1 V1 O1 3_565 2_665 85.05(5) no
O1 V1 O1 . 2_665 85.05(5) no
O1 Na1 O1 . 3_565 66.33(3) no
O1 Na1 O1 . 2_665 66.33(3) no
O1 Na1 O1 3_565 2_665 66.33(3) no
O1 Na1 O1 . 27 113.67(3) no
O1 Na1 O1 3_565 27 180 no
O1 Na1 O1 2_665 27 113.67(3) no
O1 Na1 O1 . 25_565 180 no
O1 Na1 O1 3_565 25_565 113.67(3) no
O1 Na1 O1 2_665 25_565 113.67(3) no
O1 Na1 O1 27 25_565 66.33(3) no
O1 Na1 O1 . 26_455 113.67(3) no
O1 Na1 O1 3_565 26_455 113.67(3) no
O1 Na1 O1 2_665 26_455 180 no
O1 Na1 O1 27 26_455 66.33(3) no
O1 Na1 O1 25_565 26_455 66.33(3) no
O1 Na2 O1 3_565 17_664 160.52(9) no
O1 Na2 O1 3_565 2_665 69.07(5) no
O1 Na2 O1 17_664 2_665 130.40(6) no
O1 Na2 O1 3_565 16_554 130.40(6) no
O1 Na2 O1 17_664 16_554 69.07(5) no
O1 Na2 O1 2_665 16_554 61.41(6) no
O1 Na2 O2 3_565 18_654 115.98(4) no
O1 Na2 O2 17_664 18_654 68.20(4) no
O1 Na2 O2 2_665 18_654 93.51(6) no
O1 Na2 O2 16_554 18_654 66.40(4) no
O1 Na2 O2 3_565 . 68.20(4) no
O1 Na2 O2 17_664 . 115.98(4) no
O1 Na2 O2 2_665 . 66.40(4) no
O1 Na2 O2 16_554 . 93.51(6) no
O2 Na2 O2 18_654 . 157.25(9) no
O1 Na2 O2 3_565 34_665 54.99(4) no
O1 Na2 O2 17_664 34_665 108.39(6) no
O1 Na2 O2 2_665 34_665 115.94(4) no
O1 Na2 O2 16_554 34_665 151.11(4) no
O2 Na2 O2 18_654 34_665 85.67(3) no
O2 Na2 O2 . 34_665 112.13(5) no
O1 Na2 O2 3_565 20_565 108.39(6) no
O1 Na2 O2 17_664 20_565 54.99(4) no
O1 Na2 O2 2_665 20_565 151.10(4) no
O1 Na2 O2 16_554 20_565 115.94(4) no
O2 Na2 O2 18_654 20_565 112.13(5) no
O2 Na2 O2 . 20_565 85.67(3) no
O2 Na2 O2 34_665 20_565 80.45(7) no
O2 P1 O2 36_455 20_455 111.67(12) no
O2 P1 O1 36_455 . 106.07(7) no
O2 P1 O1 20_455 . 112.18(7) no
O2 P1 O1 36_455 17_554 112.19(7) no
O2 P1 O1 20_455 17_554 106.07(7) no
O1 P1 O1 . 17_554 108.74(9) no
P1 O1 V1 . . 145.95(7) no
P1 O1 Na2 . 2_665 93.73(6) no
V1 O1 Na2 . 2_665 89.05(5) no
P1 O1 Na2 . 3_565 94.93(5) no
V1 O1 Na2 . 3_565 87.50(4) no
Na2 O1 Na2 2_665 3_565 169.09(5) no
P1 O1 Na1 . . 124.53(6) no
V1 O1 Na1 . . 89.52(4) no
Na2 O1 Na1 2_665 . 85.40(5) no
Na2 O1 Na1 3_565 . 84.23(4) no
P1 O2 V1 21_665 . 151.38(10) no
P1 O2 Na2 21_665 . 120.77(8) no
V1 O2 Na2 . . 83.72(5) no
P1 O2 Na2 21_665 21_655 77.85(5) no
V1 O2 Na2 . 21_655 107.30(6) no
Na2 O2 Na2 . 21_655 113.64(7) no

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2楼2019-03-26 13:12:52

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娜娜子1111

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金币: 13.5
帖子: 1
在线: 6.9小时
虫号: 27114916
注册: 2021-08-28
专业: 无机合成和制备化学

引用回帖:

2楼: Originally posted by jerryboy at 2019-03-26 13:12:52
你可引用：Zatovsky IV. NASICON-type Na(3)V(2)(PO(4))(3). Acta Crystallogr Sect E Struct Rep Online. 2010;66(Pt 2):i12. Published 2010 Jan 27. doi:10.1107/S1600536810002801

CIF文件如下，复制后粘贴 ...

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3楼2024-01-27 21:43:48

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