#------------------------------------------------------------------------------ #$Date: 2011-06-12 06:26:56 +0000 (Sun, 12 Jun 2011) $ #$Revision: 20575 $ #$URL: svn://cod.ibt.lt/cod/hkl/4/4322304.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4322304 loop_ _publ_author_name 'Jennifer A. Aitken' 'Shannon Brown' 'Konstantinos Chondroudis' 'St\'ephane Jobic' 'Raymond Brec' 'Mercouri G. Kanatzidis' _publ_section_title ; \b-Bi4(P2Se6)3: A New Ternary Selenophosphate Obtained in a P2Se5 Flux ; _journal_name_full 'Inorganic Chemistry' _journal_volume 38 _journal_page_first 4795 _journal_page_last 4800 _journal_year 1999 _chemical_formula_sum 'Bi4 P6 Se18' _chemical_formula_weight 2443 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 12.2303(8) _cell_length_b 6.7640(4) _cell_length_c 17.866(1) _cell_angle_alpha 90.493(6) _cell_angle_beta 94.133(6) _cell_angle_gamma 91.163(6) _cell_volume 1473.8(2) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma 2 0 0 38.9 39.0 1.3 3 0 0 13.1 12.7 0.9 6 0 0 9.2 10.0 1.2 9 0 0 18.7 18.1 0.9 10 0 0 9.4 8.0 1.4 14 0 0 18.1 19.4 1.4 15 0 0 12.3 10.6 2.0 -15 1 0 20.7 20.2 1.4 -12 1 0 11.5 10.8 1.3 -11 1 0 26.0 25.8 1.0 -9 1 0 40.1 39.0 1.3 -8 1 0 9.9 10.1 1.1 -6 1 0 10.2 10.3 1.0 -5 1 0 33.7 32.6 1.1 -4 1 0 10.3 10.4 0.9 3 1 0 8.3 7.8 1.2 4 1 0 12.6 12.0 0.8 5 1 0 35.0 33.4 1.1 6 1 0 17.8 16.6 0.9 8 1 0 10.9 11.9 1.1 9 1 0 52.3 51.9 1.6 10 1 0 14.4 14.1 1.0 11 1 0 16.8 16.0 1.1 12 1 0 26.8 27.8 1.1 13 1 0 11.7 8.2 1.7 14 1 0 13.1 10.3 1.8 15 1 0 12.8 9.0 2.1 -14 2 0 15.1 17.0 1.7 -12 2 0 17.1 15.9 1.3 -11 2 0 15.7 15.8 1.1 -9 2 0 16.7 16.9 0.9 -8 2 0 12.1 12.9 1.2 -6 2 0 12.9 13.8 1.1 -5 2 0 13.1 13.0 1.1 -4 2 0 14.8 14.0 1.0 -3 2 0 52.1 52.1 1.6 -2 2 0 26.3 26.1 1.1 -1 2 0 11.1 11.4 1.5 0 2 0 20.9 21.7 1.1 1 2 0 13.3 13.3 1.2 2 2 0 28.5 29.1 1.1 3 2 0 60.7 61.4 1.9 4 2 0 9.7 9.7 1.4 5 2 0 22.8 22.2 0.9 7 2 0 15.4 15.7 0.9 9 2 0 14.2 13.6 1.1 12 2 0 16.8 18.0 1.3 -9 3 0 28.3 28.0 1.1 -8 3 0 25.1 25.3 1.0 -6 3 0 21.8 22.4 0.9 -5 3 0 22.2 21.7 0.9 -3 3 0 52.1 50.1 1.7 1 3 0 15.4 15.0 1.3 2 3 0 11.1 11.7 1.7 3 3 0 55.8 54.2 1.8 4 3 0 10.4 10.8 1.3 5 3 0 20.2 20.1 0.9 6 3 0 38.6 37.9 1.2 8 3 0 21.8 21.9 1.0 12 3 0 18.7 19.9 1.3 -11 4 0 17.6 17.7 1.4 -9 4 0 18.3 17.0 1.2 -7 4 0 11.5 10.8 1.4 -6 4 0 34.4 33.7 1.2 -4 4 0 17.9 18.0 1.1 -1 4 0 24.4 24.5 1.1 0 4 0 35.6 36.6 1.2 1 4 0 18.8 19.5 1.1 3 4 0 16.9 18.4 1.1 4 4 0 14.2 14.2 1.4 5 4 0 15.3 14.2 1.2 6 4 0 20.7 20.2 1.0 7 4 0 14.6 14.4 1.2 8 4 0 10.8 10.8 1.8 10 4 0 16.0 15.3 1.5 -12 5 0 14.3 12.5 2.1 -8 5 0 20.6 21.3 1.1 -6 5 0 23.5 23.2 1.2 -5 5 0 13.2 12.7 1.2 -1 5 0 15.7 15.2 1.4 1 5 0 17.1 17.3 1.4 5 5 0 15.0 14.0 1.2 6 5 0 18.4 17.1 1.2 8 5 0 23.8 23.4 1.2 -4 6 0 16.5 17.1 1.5 -3 6 0 21.3 21.8 1.3 0 6 0 27.3 26.7 1.2 3 6 0 13.6 13.6 1.8 4 6 0 14.5 15.6 1.7 6 6 0 20.2 19.6 1.3 -9 7 0 17.6 18.1 2.2 -6 7 0 19.3 18.5 1.5 -3 7 0 24.7 25.6 1.5 -1 7 0 18.3 18.7 1.8 1 7 0 19.1 18.2 1.7 2 7 0 16.5 18.4 2.0 3 7 0 18.0 18.0 2.0 -3 8 0 20.4 20.9 2.2 0 8 0 18.9 17.2 2.0 3 8 0 17.6 17.6 2.6 2 -8 1 15.3 13.4 2.4 -5 -7 1 24.8 24.1 1.5 -4 -7 1 22.4 22.7 1.3 1 -7 1 28.7 28.0 1.5 4 -7 1 12.6 12.8 2.0 7 -7 1 16.4 17.1 1.8 -11 -6 1 17.2 17.9 2.0 -8 -6 1 29.4 30.4 1.3 -5 -6 1 20.8 19.4 1.1 -4 -6 1 12.0 12.3 1.9 -3 -6 1 23.4 22.5 1.3 -1 -6 1 13.0 11.8 2.0 5 -6 1 15.1 14.9 1.4 6 -6 1 22.9 23.1 1.3 7 -6 1 26.0 26.2 1.2 10 -6 1 25.4 24.9 1.4 -6 -5 1 20.8 20.4 1.3 -5 -5 1 13.9 13.8 1.2 -4 -5 1 16.9 17.8 1.1 -1 -5 1 13.8 13.3 1.5 1 -5 1 21.0 20.5 1.2 3 -5 1 13.0 13.0 1.7 4 -5 1 19.2 19.3 1.1 6 -5 1 15.6 15.0 1.3 7 -5 1 36.0 36.4 1.2 10 -5 1 21.9 23.5 1.2 -10 -4 1 12.8 13.3 1.8 -8 -4 1 24.1 23.4 1.1 -4 -4 1 16.5 16.6 1.2 -2 -4 1 21.7 21.9 1.2 -1 -4 1 24.3 24.7 1.1 0 -4 1 11.2 10.9 1.5 2 -4 1 16.4 16.7 1.2 3 -4 1 14.3 15.8 1.3 4 -4 1 22.9 23.3 1.0 5 -4 1 11.8 11.7 1.4 6 -4 1 25.5 26.1 1.0 7 -4 1 26.4 26.1 1.0 8 -4 1 11.4 10.3 1.7 9 -4 1 14.4 14.7 1.4 10 -4 1 26.7 26.5 1.2 -11 -3 1 30.5 30.1 1.2 -10 -3 1 16.9 16.5 1.2 -9 -3 1 13.6 12.2 1.3 -8 -3 1 29.0 28.4 1.1 -6 -3 1 15.4 16.0 1.0 -5 -3 1 37.2 36.8 1.2 -2 -3 1 44.8 45.8 1.5 -1 -3 1 17.6 18.4 1.2 0 -3 1 16.4 15.9 1.4 1 -3 1 18.4 18.0 1.2 2 -3 1 14.1 14.3 1.3 3 -3 1 35.6 34.6 1.3 4 -3 1 23.0 22.2 1.0 7 -3 1 17.7 16.9 1.0 8 -3 1 13.2 13.4 1.2 9 -3 1 10.9 8.3 1.4 12 -3 1 15.0 15.3 1.5 13 -3 1 14.0 14.3 1.8 -12 -2 1 14.8 16.6 1.4 -10 -2 1 21.1 20.7 1.0 -8 -2 1 21.9 21.0 0.9 -7 -2 1 20.2 20.1 0.9 -5 -2 1 10.5 9.7 1.3 -4 -2 1 10.8 9.7 1.3 -3 -2 1 10.7 10.5 1.0 -2 -2 1 71.1 73.5 2.2 -1 -2 1 17.3 19.1 1.1 0 -2 1 12.8 13.3 1.3 2 -2 1 14.3 13.8 1.1 3 -2 1 26.6 26.7 1.0 4 -2 1 32.6 30.9 1.1 6 -2 1 10.6 10.5 1.1 7 -2 1 36.5 36.7 1.2 9 -2 1 19.0 19.8 0.9 10 -2 1 32.2 31.0 1.1 11 -2 1 15.6 15.5 1.1 12 -2 1 10.6 9.8 1.7 -14 -1 1 12.4 11.6 1.8 -10 -1 1 19.5 19.8 0.9 -8 -1 1 15.1 15.2 0.9 -5 -1 1 27.3 25.9 1.0 -4 -1 1 15.9 15.6 0.8 -2 -1 1 41.4 41.2 1.4 -1 -1 1 11.2 11.5 1.7 0 -1 1 34.2 35.3 1.6 1 -1 1 26.1 25.4 1.1 2 -1 1 14.8 14.6 0.9 3 -1 1 13.2 13.1 0.9 4 -1 1 88.8 88.3 2.7 6 -1 1 23.6 23.5 0.9 7 -1 1 59.6 59.4 1.8 12 -1 1 19.2 19.3 1.1 14 -1 1 12.4 12.2 1.9 -11 0 1 37.4 37.1 1.2 -9 0 1 13.8 12.7 1.1 -8 0 1 21.3 21.3 0.9 -7 0 1 44.9 44.6 1.4 -5 0 1 70.5 70.9 2.1 -3 0 1 21.8 21.6 0.9 -1 0 1 12.6 13.1 1.6 3 0 1 16.9 16.8 0.9 4 0 1 15.7 15.5 0.8 9 0 1 33.6 32.9 1.1 -13 1 1 11.0 9.4 1.7 -11 1 1 46.2 45.4 1.5 -10 1 1 16.6 17.1 1.0 -8 1 1 25.8 25.7 0.9 -4 1 1 7.6 7.0 1.1 -2 1 1 26.8 26.5 1.1 -1 1 1 12.2 12.1 1.5 0 1 1 30.5 33.5 1.3 2 1 1 18.0 17.5 1.1 3 1 1 20.0 19.1 0.9 4 1 1 68.6 66.7 2.1 5 1 1 17.4 16.4 0.9 6 1 1 19.1 18.8 0.9 7 1 1 51.2 49.7 1.6 10 1 1 10.3 8.8 1.3 -10 2 1 13.5 12.9 1.3 -8 2 1 36.1 35.2 1.2 -7 2 1 27.4 28.1 1.0 -5 2 1 13.8 13.9 1.1 -4 2 1 19.7 19.4 1.0 -3 2 1 10.5 10.5 1.2 -2 2 1 61.7 60.6 1.9 -1 2 1 17.2 17.6 1.1 0 2 1 15.5 15.9 1.1 2 2 1 18.7 18.5 1.0 3 2 1 22.4 22.3 0.9 4 2 1 26.5 24.6 1.0 7 2 1 57.0 55.6 1.8 9 2 1 21.2 20.4 1.0 10 2 1 18.6 18.8 1.1 12 2 1 14.7 13.0 1.4 -11 3 1 16.7 16.5 1.3 -10 3 1 19.8 19.3 1.1 -8 3 1 23.7 23.4 1.0 -7 3 1 9.7 9.7 1.6 -5 3 1 8.9 9.9 1.5 -2 3 1 38.1 37.3 1.3 -1 3 1 19.9 19.4 1.1 0 3 1 18.0 18.7 1.1 3 3 1 28.8 29.0 1.1 4 3 1 24.3 23.7 1.0 7 3 1 9.7 12.1 1.4 8 3 1 16.0 16.3 1.0 10 3 1 18.5 17.4 1.1 13 3 1 19.5 19.1 1.5 -11 4 1 11.9 10.2 1.9 -10 4 1 17.7 16.4 1.3 -9 4 1 11.3 10.0 1.7 -8 4 1 12.6 10.9 1.4 -4 4 1 15.3 15.7 1.2 -2 4 1 15.4 15.8 1.3 -1 4 1 27.1 27.2 1.1 0 4 1 12.8 13.0 1.3 2 4 1 12.9 13.7 1.3 3 4 1 12.6 13.9 1.3 4 4 1 31.9 32.2 1.2 6 4 1 17.9 18.4 1.1 7 4 1 14.3 14.2 1.2 8 4 1 10.8 11.3 1.8 10 4 1 17.3 17.1 1.4 -6 5 1 19.2 18.7 1.2 -1 5 1 17.5 17.7 1.3 0 5 1 14.0 14.5 1.5 1 5 1 32.2 32.9 1.2 3 5 1 12.9 13.0 1.7 4 5 1 24.5 23.9 1.2 6 5 1 14.4 13.9 1.4 7 5 1 19.7 19.2 1.1 8 5 1 12.9 12.0 1.8 10 5 1 17.1 15.9 1.6 -11 6 1 14.1 16.5 2.4 -8 6 1 21.2 23.0 1.3 -5 6 1 18.9 17.8 1.4 -4 6 1 13.4 12.9 1.8 -3 6 1 12.8 14.8 1.9 4 6 1 12.7 11.6 1.8 5 6 1 19.0 18.5 1.2 6 6 1 15.7 16.0 1.6 7 6 1 29.2 28.5 1.2 -5 7 1 16.3 16.8 1.7 -4 7 1 26.9 27.4 1.4 1 7 1 31.9 32.8 1.3 2 7 1 12.7 9.1 2.1 7 7 1 16.7 15.3 1.9 0 8 1 15.2 14.0 2.4 -1 -8 2 18.1 14.7 2.5 2 -8 2 18.5 16.6 2.3 -4 -7 2 29.3 28.3 1.3 1 -7 2 18.2 17.6 1.6 5 -7 2 19.9 18.7 1.6 -4 -6 2 19.7 19.6 1.2 -1 -6 2 19.8 17.5 1.5 1 -6 2 23.1 22.2 1.5 2 -6 2 18.5 18.2 1.5 4 -6 2 11.5 11.9 1.8 6 -6 2 13.4 13.7 1.7 -11 -5 2 16.7 16.8 1.8 -10 -5 2 16.6 15.5 1.8 -7 -5 2 11.0 10.2 1.8 -6 -5 2 17.8 17.7 1.2 -4 -5 2 13.6 13.3 1.3 -1 -5 2 31.4 30.8 1.3 1 -5 2 13.9 13.5 1.5 3 -5 2 22.3 22.0 1.2 8 -5 2 18.1 18.5 1.2 10 -5 2 28.2 28.5 1.3 -6 -4 2 16.0 16.0 1.1 -5 -4 2 14.8 13.8 1.3 -4 -4 2 43.2 42.0 1.4 -2 -4 2 24.2 24.7 1.1 -1 -4 2 81.0 81.0 2.5 1 -4 2 30.3 29.8 1.2 2 -4 2 16.3 16.9 1.2 5 -4 2 24.5 24.5 1.0 6 -4 2 14.1 13.4 1.2 7 -4 2 13.0 12.4 1.3 8 -4 2 14.3 14.2 1.4 11 -4 2 12.9 12.9 1.8 -13 -3 2 22.0 22.0 1.4 -12 -3 2 12.2 11.9 1.9 -9 -3 2 13.8 11.5 1.4 -6 -3 2 27.4 27.4 1.0 -5 -3 2 12.1 12.7 1.2 -4 -3 2 31.3 31.1 1.1 -3 -3 2 18.4 18.3 1.0 -2 -3 2 20.9 21.6 1.2 -1 -3 2 14.1 14.8 1.4 0 -3 2 11.1 11.5 1.8 3 -3 2 12.2 11.8 1.2 4 -3 2 13.4 13.9 1.1 5 -3 2 44.3 42.8 1.4 7 -3 2 23.7 23.5 1.0 8 -3 2 17.3 16.2 1.1 9 -3 2 13.5 12.4 1.4 10 -3 2 15.1 15.7 1.3 11 -3 2 14.4 14.3 1.6 13 -3 2 12.9 12.5 2.1 -13 -2 2 14.5 15.9 1.6 -12 -2 2 16.9 17.3 1.2 -10 -2 2 13.1 13.2 1.3 -9 -2 2 8.8 8.1 1.4 -8 -2 2 10.0 9.2 1.4 -6 -2 2 13.8 14.0 0.9 -5 -2 2 9.8 10.5 1.2 -4 -2 2 30.2 29.3 1.1 -3 -2 2 17.8 17.7 0.9 -2 -2 2 17.9 18.2 1.0 -1 -2 2 28.2 29.3 1.2 1 -2 2 14.5 14.7 1.3 2 -2 2 63.3 61.6 2.0 4 -2 2 34.5 32.9 1.2 5 -2 2 11.1 10.8 1.1 7 -2 2 13.5 14.7 0.9 8 -2 2 19.5 17.8 0.9 9 -2 2 12.5 12.1 1.1 11 -2 2 19.3 19.2 1.0 14 -2 2 16.8 16.4 1.6 -13 -1 2 23.2 24.3 1.1 -10 -1 2 17.8 17.3 0.9 -9 -1 2 19.4 20.3 0.9 -7 -1 2 56.1 55.9 1.7 -5 -1 2 16.0 15.7 0.9 -4 -1 2 46.4 46.0 1.4 -3 -1 2 29.3 29.4 1.0 -2 -1 2 12.7 12.6 1.1 -1 -1 2 11.0 11.2 1.7 5 -1 2 21.2 21.1 0.9 7 -1 2 36.7 36.7 1.2 9 -1 2 9.7 10.8 1.4 14 -1 2 13.1 12.4 1.7 -16 0 2 16.9 14.0 2.5 -14 0 2 11.8 9.4 1.8 -12 0 2 28.2 28.3 1.0 -10 0 2 12.7 11.6 1.1 -9 0 2 9.9 9.5 1.3 -7 0 2 18.3 17.6 0.8 -4 0 2 62.8 61.9 1.9 -2 0 2 24.6 24.2 1.0 0 0 2 18.6 20.8 1.5 2 0 2 28.9 27.8 1.0 4 0 2 41.9 41.1 1.3 5 0 2 10.1 10.4 1.2 7 0 2 10.1 11.1 1.0 -13 1 2 28.7 28.9 1.1 -10 1 2 21.8 22.0 0.9 -9 1 2 11.7 11.5 1.2 -7 1 2 59.6 58.5 1.8 -5 1 2 20.5 19.8 0.9 -4 1 2 58.9 58.8 1.8 -3 1 2 36.2 35.1 1.2 -2 1 2 10.0 9.3 1.6 -1 1 2 12.3 12.5 1.4 5 1 2 13.6 13.3 1.0 6 1 2 8.4 8.3 1.4 7 1 2 30.8 31.0 1.0 8 1 2 15.3 15.2 0.9 9 1 2 10.9 11.3 1.2 11 1 2 30.6 31.2 1.1 14 1 2 29.0 29.0 1.2 -13 2 2 18.7 17.4 1.4 -12 2 2 16.5 15.9 1.3 -10 2 2 29.1 28.0 1.1 -9 2 2 12.7 10.7 1.3 -7 2 2 13.2 13.2 1.1 -5 2 2 9.1 8.7 1.5 -4 2 2 36.4 34.8 1.2 -3 2 2 16.1 15.8 0.9 -2 2 2 14.2 13.8 1.1 -1 2 2 30.3 30.9 1.1 1 2 2 16.1 16.7 1.0 2 2 2 71.0 70.6 2.2 4 2 2 30.5 29.4 1.1 7 2 2 17.7 18.8 0.9 8 2 2 22.2 21.2 1.0 9 2 2 12.5 13.2 1.3 12 2 2 14.5 16.3 1.5 -13 3 2 35.2 36.2 1.3 -9 3 2 11.9 12.4 1.3 -6 3 2 26.9 27.1 1.0 -5 3 2 14.1 15.0 1.0 -4 3 2 56.1 54.9 1.7 -3 3 2 16.4 16.0 1.1 -2 3 2 22.2 22.2 1.1 -1 3 2 16.6 16.7 1.2 3 3 2 16.7 17.3 1.2 7 3 2 15.1 13.5 1.2 8 3 2 11.6 11.1 1.4 10 3 2 20.3 19.9 1.1 11 3 2 32.2 31.3 1.2 12 3 2 16.3 16.1 1.7 -10 4 2 26.7 26.2 1.2 -6 4 2 19.7 19.3 1.0 -5 4 2 13.0 13.4 1.6 -4 4 2 36.0 36.8 1.3 -2 4 2 24.7 25.9 1.1 -1 4 2 77.5 79.6 2.4 1 4 2 22.6 23.8 1.0 5 4 2 27.4 26.6 1.0 6 4 2 9.8 8.5 1.6 8 4 2 28.7 28.4 1.1 9 4 2 13.1 11.6 1.5 11 4 2 14.7 13.3 1.8 -11 5 2 13.3 14.3 2.0 -10 5 2 27.6 28.9 1.2 -6 5 2 20.9 19.9 1.1 -4 5 2 11.4 11.9 1.7 -1 5 2 27.7 28.4 1.2 1 5 2 11.1 12.1 1.8 3 5 2 23.2 24.5 1.2 8 5 2 13.1 14.1 1.7 10 5 2 19.3 21.3 1.5 11 5 2 28.7 30.4 1.4 -9 6 2 17.7 19.0 1.6 -7 6 2 12.7 13.4 1.8 -4 6 2 20.0 21.1 1.4 -2 6 2 22.3 23.0 1.3 -1 6 2 16.8 17.9 1.5 0 6 2 18.2 18.6 1.4 1 6 2 20.1 20.1 1.3 2 6 2 42.5 43.0 1.4 4 6 2 12.9 12.7 1.8 6 6 2 17.7 19.1 1.5 8 6 2 22.6 23.4 1.4 11 6 2 14.2 11.0 2.4 -4 7 2 13.2 14.3 2.1 1 7 2 13.4 12.7 2.1 3 7 2 15.0 14.8 1.8 5 7 2 13.8 16.2 2.0 0 8 2 15.3 13.5 2.4 2 8 2 18.4 18.5 2.1 0 -8 3 15.0 13.1 2.5 1 -8 3 19.8 19.8 2.4 -4 -7 3 19.7 18.3 1.7 -2 -7 3 17.4 15.7 1.9 0 -7 3 17.5 16.6 1.9 -9 -6 3 23.0 23.7 1.4 -6 -6 3 20.7 20.6 1.3 -3 -6 3 17.3 17.2 1.6 -1 -6 3 21.0 19.4 1.5 1 -6 3 15.3 13.7 1.8 -7 -5 3 11.9 11.7 1.6 -6 -5 3 25.4 24.0 1.2 -4 -5 3 13.5 13.3 1.3 -2 -5 3 24.4 24.0 1.3 -1 -5 3 12.2 10.3 1.8 0 -5 3 13.2 13.0 1.7 3 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