#------------------------------------------------------------------------------ #$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $ #$Revision: 903 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9010635.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9010635 loop_ _publ_author_name 'Sokolova, E.' 'Camara, F.' _publ_section_title ; From structure topology to chemical composition. II. Titanium silicates: revision of the crystal structure and chemical formula of delindeite Locality: Mt. Yuksporr, Khibina alkaline massif, Kola Peninsula, Russia ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1247 _journal_page_last 1261 _journal_volume 45 _journal_year 2007 _chemical_formula_sum 'Al0.1 Ba3.84 F1.32 Fe0.34 H18 K0.52 Mn0.04 Na2.66 Nb0.26 O38.04 Si8 Ti5.4' _chemical_name_mineral Delindeite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 93.975 _cell_angle_gamma 90 _cell_length_a 10.6968 _cell_length_b 13.7535 _cell_length_c 21.5758 _cell_volume 3166.562 _[local]_cod_data_source_file 05686.cif _[local]_cod_data_source_block global _[local]_cod_chemical_formula_sum_orig 'Ba3.84 K.52 Na2.66 Mn.04 Fe.34 Ti5.4 Nb.26 Al.1 Si8 O38.04 F1.32 H18' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ba11 0.37632 0.12358 0.02637 0.80000 0.01197 K11 0.37632 0.12358 0.02637 0.08000 0.01197 Ba12 0.37910 0.14860 0.02680 0.05000 0.01197 Ba13 0.36870 0.10800 0.01730 0.07000 0.01197 Ba2 0.87711 0.12669 0.01767 1.00000 0.01197 Na1 0.00000 0.00350 0.25000 0.62000 0.01410 Mn1 0.00000 0.00350 0.25000 0.02000 0.01410 Fe1 0.00000 0.00350 0.25000 0.06000 0.01410 Na2 0.00000 0.24660 0.25000 0.64000 0.01410 Mn2 0.00000 0.24660 0.25000 0.02000 0.01410 Fe2 0.00000 0.24660 0.25000 0.04000 0.01410 Na3 0.27330 0.12400 0.24590 0.70000 0.02440 K 0.37970 0.12750 0.22550 0.18000 0.03300 TiM1 0.38757 0.85893 0.09448 0.94000 0.02400 NbM1 0.38757 0.85893 0.09448 0.03500 0.02400 AlM1 0.38757 0.85893 0.09448 0.02500 0.02400 TiM2 0.88604 0.89329 0.09518 0.94000 0.02380 NbM2 0.88604 0.89329 0.09518 0.03500 0.02380 AlM2 0.88604 0.89329 0.09518 0.02500 0.02380 TiM3 0.25190 0.87424 0.25012 0.82000 0.01320 FeM3 0.25190 0.87424 0.25012 0.12000 0.01320 NbM3 0.25190 0.87424 0.25012 0.06000 0.01320 Si1 0.63490 0.00912 0.12935 1.00000 0.01110 Si2 0.13225 0.73988 0.12996 1.00000 0.00910 Si3 0.65460 0.73819 0.12726 1.00000 0.01060 Si4 0.15760 0.00927 0.12797 1.00000 0.00780 O1 0.51700 0.96020 0.08960 1.00000 0.01510 O2 0.75990 0.99790 0.09310 1.00000 0.01920 O3 0.65120 0.97140 0.20020 1.00000 0.01630 O4 0.59440 0.12670 0.13410 1.00000 0.01790 O5 0.25780 0.75630 0.09480 1.00000 0.01900 O6 0.01360 0.79070 0.09290 1.00000 0.01980 O7 0.15400 0.77890 0.20090 1.00000 0.02180 O8 0.75050 0.79460 0.08440 1.00000 0.01990 O9 0.67370 0.77050 0.19980 1.00000 0.01530 O10 0.51300 0.75490 0.10080 1.00000 0.01380 O11 0.29970 0.62510 0.37460 1.00000 0.01390 O12 0.01520 0.99860 0.10120 1.00000 0.02520 O13 0.17510 0.98010 0.20070 1.00000 0.01580 O14 0.25600 0.95730 0.08500 1.00000 0.01320 O15 0.38380 0.84860 0.00790 0.76500 0.02020 O-H15 0.38380 0.84860 0.00790 0.23500 0.02020 O16 0.87940 0.90310 0.00820 0.76500 0.01300 O-H16 0.87940 0.90310 0.00820 0.23500 0.01300 O-H17 0.38700 0.86660 0.19060 0.66000 0.01580 F17 0.38700 0.86660 0.19060 0.33000 0.01580 O-H18 0.11730 0.88370 0.30940 0.66000 0.01900 F18 0.11730 0.88370 0.30940 0.33000 0.01900 Wat19 0.10230 0.12580 0.30560 1.00000 0.04500 Wat21 0.00000 0.77700 0.25000 0.46000 0.04800 Wat22 0.50000 0.12600 0.25000 0.50000 0.04800 Wat20 0.50000 0.98500 0.25000 0.44000 0.04500 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 Ba11 0.00937 0.01150 0.01483 -0.00100 -0.00034 0.00405 K11 0.00937 0.01150 0.01483 -0.00100 -0.00034 0.00405 Ba12 0.00940 0.01154 0.01480 -0.00103 -0.00034 0.00405 Ba13 0.00940 0.01154 0.01480 -0.00100 -0.00034 0.00405 Ba2 0.00940 0.01154 0.01480 -0.00103 -0.00034 0.00405 Na1 0.00610 0.02000 0.01700 0.00000 0.00360 0.00000 Mn1 0.00610 0.02000 0.01700 0.00000 0.00360 0.00000 Fe1 0.00610 0.02000 0.01700 0.00000 0.00360 0.00000 Na2 0.00610 0.02000 0.01700 0.00000 0.00360 0.00000 Mn2 0.00610 0.02000 0.01700 0.00000 0.00360 0.00000 Fe2 0.00610 0.02000 0.01700 0.00000 0.00360 0.00000 Na3 0.04300 0.01300 0.01600 0.01000 -0.01000 -0.00430 K 0.03500 0.02700 0.03500 -0.00500 -0.00900 0.00200 TiM1 0.00200 0.00420 0.06540 0.00020 -0.00120 0.00120 NbM1 0.00200 0.00420 0.06540 0.00020 -0.00120 0.00120 AlM1 0.00200 0.00420 0.06540 0.00020 -0.00120 0.00120 TiM2 0.00240 0.00460 0.06390 0.00020 0.00000 0.00020 NbM2 0.00240 0.00460 0.06390 0.00020 0.00000 0.00020 AlM2 0.00240 0.00460 0.06390 0.00020 0.00000 0.00020 TiM3 0.02000 0.00810 0.01060 0.00130 -0.00560 0.00080 FeM3 0.02000 0.00810 0.01060 0.00130 -0.00560 0.00080 NbM3 0.02000 0.00810 0.01060 0.00130 -0.00560 0.00080 Si1 0.01350 0.01070 0.00850 -0.00660 -0.00310 0.00560 Si2 0.00640 0.00530 0.01530 -0.00510 -0.00160 0.00530 Si3 0.01420 0.00260 0.01470 0.00390 -0.00210 0.00270 Si4 0.00430 0.01130 0.00760 0.00420 -0.00070 0.00380 O1 0.01600 0.01400 0.01500 0.00200 -0.00100 -0.00500 O2 0.00600 0.02700 0.02400 0.00100 0.00000 0.02000 O3 0.02300 0.02000 0.00500 -0.00100 -0.00600 0.00300 O4 0.02000 0.00800 0.02500 -0.00300 -0.00300 -0.00100 O5 0.01200 0.01800 0.02800 -0.00700 0.00800 0.00600 O6 0.00500 0.03300 0.02200 0.00900 -0.00300 -0.00900 O7 0.03100 0.01200 0.02200 -0.01000 0.00100 -0.00200 O8 0.01600 0.02200 0.02300 -0.00200 0.00300 -0.00100 O9 0.02100 0.01000 0.01500 -0.00500 0.00400 -0.00200 O10 0.00300 0.00900 0.02900 0.00160 -0.00100 0.00200 O11 0.01300 0.01000 0.01900 -0.00300 0.00000 0.00100 O12 0.01600 0.03900 0.01900 -0.00600 -0.00900 0.01300 O13 0.01800 0.02500 0.00400 0.00400 -0.00300 0.00200 O14 0.01200 0.01900 0.00900 0.00800 -0.00200 0.00300 O15 0.00700 0.04700 0.00700 0.00200 -0.00140 -0.00100 OH15 0.00700 0.04700 0.00700 0.00200 -0.00140 -0.00100 O16 0.00900 0.01600 0.01300 -0.00100 -0.00200 0.00600 OH16 0.00900 0.01600 0.01300 -0.00100 -0.00200 0.00600 OH17 0.01700 0.01400 0.01700 0.00000 0.00300 0.00000 F17 0.01700 0.01400 0.01700 0.00000 0.00300 0.00000 OH18 0.01600 0.02800 0.01400 0.00200 0.00200 -0.00100 F18 0.01600 0.02800 0.01400 0.00200 0.00200 -0.00100 Wat19 0.04200 0.05400 0.04900 0.00300 0.01000 -0.00300 Wat21 0.04200 0.05400 0.04900 0.00300 0.01000 -0.00300 Wat22 0.04200 0.05400 0.04900 0.00300 0.01000 -0.00300 Wat20 0.04200 0.05400 0.04900 0.00300 0.01000 -0.00300