Institute of Experimental Mineralogy Russian Academy of Sciences ------------------------------------------------- 142432, Chernogolovka, Moscow district A.V. Chichagov +7(496)52-22320 *** *** W W W - X R A Y P O L *** *********************** IODINE 1, at 26'C I(2) Orthorhombic B mab Z = 4 Bmab 28 .5 .1993 Ref.Str.: Wyckoff R.W.G. (1964) * Crystal Structures, 1, 52-53 R: ATOMIC. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 7.2701 alpha = 90.0 b = 9.7934 beta = 90.0 c = 4.79 gamma = 90.0 Unit cell volume (cub. angs.) = 341.05 Molar volume ( cub.cm/mol.) = 51.36 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.1156 0.1493 0.0 I = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.1156 0.1493 2 1 0.0 0.8844 0.8507 3 1 0.5 0.3844 0.1493 4 1 0.5 0.6156 0.8507 5 1 0.0 0.3844 0.6493 6 1 0.0 0.6156 0.3507 7 1 0.5 0.1156 0.6493 8 1 0.5 0.8844 0.3507 X-ray density (g/cm cub.) = 4.94 MU (1/cm) = 1452.806 Mass attenuation coefficient (cm**2/g) = 294.0 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 I 5.28 16 4.79 1 4.79 1 4.0515 1 2.6782 1 4.4881 1 4.4881 1 3.5589 1 3.5589 1 4.9908 1 4.9908 1 4.3531 1 4.3531 1 4.3531 1 4.3531 1 4.3899 1 4.3899 1 X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.): No H K L Theta 2*Theta S LPG MF F I int. ( degree ) *100 1 0 2 0 9.051 18.101 0.102 77.89 2 45.7 280.0 2 1 1 1 12.006 24.012 0.135 43.34 8 163.5 7973.4 3 2 0 0 12.234 24.468 0.138 41.67 2 368.5 9730.3 4 1 2 1 14.398 28.796 0.161 29.52 8 284.5 16435.5 5 2 2 0 15.302 30.604 0.171 25.91 4 41.2 151.5 6 1 3 1 17.732 35.464 0.198 18.83 8 113.5 1668.3 7 0 4 0 18.337 36.675 0.204 17.49 2 323.4 3144.9 8 0 0 2 18.761 37.522 0.209 16.63 2 99.3 282.1 9 0 1 2 19.335 38.671 0.215 15.56 4 207.3 2299.5 10 0 2 2 20.979 41.958 0.232 12.98 4 11.3 5.7 11 3 1 1 21.395 42.79 0.237 12.42 8 140.0 1675.0 12 1 4 1 21.646 43.292 0.239 12.1 8 59.6 295.1 13 2 4 0 22.292 44.583 0.246 11.32 4 303.8 3592.7 14 2 0 2 22.653 45.306 0.25 10.92 4 93.4 327.7 15 3 2 1 22.918 45.835 0.253 10.64 8 247.8 4493.2 16 2 1 2 23.148 46.295 0.255 10.4 8 195.4 2729.4 17 0 3 2 23.509 47.018 0.259 10.04 4 240.1 1990.3 18 2 2 2 24.585 49.169 0.27 9.07 8 10.7 7.1 19 4 0 0 25.075 50.151 0.275 8.67 2 299.8 1339.7 20 3 3 1 25.295 50.59 0.277 8.5 8 101.0 596.0 21 1 5 1 25.969 51.938 0.284 8.01 8 154.4 1312.7 22 0 4 2 26.738 53.476 0.292 7.49 4 85.6 188.6 23 2 3 2 26.852 53.703 0.293 7.42 8 228.7 2670.1 24 4 2 0 26.876 53.752 0.293 7.4 4 34.4 30.2 25 0 6 0 28.159 56.317 0.306 6.66 2 99.6 113.6 26 3 4 1 28.376 56.753 0.308 6.54 8 54.0 131.3 27 2 4 2 29.822 59.645 0.323 5.85 8 82.0 270.6 28 1 1 3 30.01 60.019 0.325 5.77 8 198.1 1557.5 29 0 5 2 30.533 61.065 0.33 5.55 4 124.8 297.2 30 1 6 1 30.644 61.287 0.331 5.51 8 209.9 1668.5 31 2 6 0 31.152 62.304 0.336 5.31 4 95.7 167.1 32 1 2 3 31.223 62.446 0.336 5.28 8 87.9 281.0 33 4 4 0 31.858 63.717 0.343 5.05 4 265.5 1225.7 34 3 5 1 32.047 64.094 0.344 4.99 8 142.1 693.5 35 4 0 2 32.142 64.285 0.345 4.96 4 81.8 114.1 36 4 1 2 32.535 65.069 0.349 4.83 8 171.5 976.9 37 1 3 3 33.188 66.376 0.355 4.63 8 145.3 671.7 38 2 5 2 33.398 66.796 0.357 4.57 8 120.2 453.9 39 4 2 2 33.697 67.393 0.36 4.48 8 9.5 2.8 40 5 1 1 34.0 67.999 0.363 4.4 8 117.5 417.5 41 0 6 2 34.826 69.652 0.371 4.19 4 27.4 10.8 42 5 2 1 35.138 70.276 0.374 4.11 8 209.8 1244.7 43 4 3 2 35.592 71.183 0.378 4.01 8 203.9 1146.1 44 3 1 3 35.666 71.332 0.378 3.99 8 184.2 932.0 45 1 7 1 35.681 71.363 0.379 3.99 8 55.9 85.8 46 1 4 3 35.846 71.692 0.38 3.95 8 19.5 10.4 47 3 6 1 36.247 72.494 0.384 3.87 8 195.4 1016.1 48 3 2 3 36.781 73.562 0.389 3.76 8 82.0 173.9 49 5 3 1 37.0 74.0 0.391 3.72 8 86.5 191.5 50 2 6 2 37.527 75.054 0.395 3.62 8 26.5 17.6 51 4 4 2 38.177 76.353 0.401 3.52 8 73.8 131.7 52 3 3 3 38.613 77.226 0.405 3.45 8 135.9 437.8 53 0 8 0 38.993 77.985 0.408 3.39 2 222.6 289.0 54 1 5 3 39.151 78.301 0.41 3.37 8 208.5 1007.1 55 4 6 0 39.367 78.734 0.412 3.34 4 86.4 85.7 56 6 0 0 39.473 78.946 0.413 3.32 2 248.6 353.3 57 5 4 1 39.552 79.104 0.413 3.31 8 46.9 50.1 58 0 7 2 39.615 79.23 0.414 3.3 4 220.6 552.8 59 0 0 4 40.033 80.067 0.418 3.25 2 202.4 228.9 60 0 1 4 40.393 80.786 0.421 3.21 4 93.7 96.8 61 6 2 0 40.911 81.822 0.425 3.15 4 28.8 9.0 62 3 7 1 40.977 81.954 0.426 3.14 8 52.5 59.6 63 3 4 3 41.135 82.27 0.427 3.12 8 18.4 7.2 64 1 8 1 41.15 82.3 0.427 3.12 8 89.5 172.0 65 4 5 2 41.422 82.843 0.429 3.09 8 109.1 253.5 66 0 2 4 41.467 82.934 0.43 3.09 4 23.5 5.8 67 2 8 0 41.601 83.203 0.431 3.08 4 216.1 493.8 68 2 7 2 42.215 84.43 0.436 3.02 8 214.1 951.9 69 2 0 4 42.628 85.257 0.44 2.98 4 196.5 396.2 70 5 5 1 42.773 85.545 0.441 2.97 8 124.9 319.1 71 2 1 4 42.984 85.968 0.443 2.96 8 91.0 168.3 72 1 6 3 43.089 86.177 0.443 2.95 8 72.0 105.0 73 0 3 4 43.247 86.494 0.445 2.94 4 112.1 126.9 74 2 2 4 44.049 88.097 0.451 2.88 8 22.8 10.3 75 3 5 3 44.337 88.673 0.454 2.86 8 196.7 762.1 76 0 8 2 44.963 89.926 0.459 2.83 4 62.6 38.2 X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.): No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si) ( degree ) (angstrem) *100 *100 1 0 2 0 9.051 18.101 4.89672 280.0 1.7 1.7 5.6 2 1 1 1 12.006 24.012 3.70295 7973.4 48.5 48.7 5.6 3 2 0 0 12.234 24.468 3.63504 9730.3 59.2 59.4 5.6 4 1 2 1 14.398 28.796 3.09776 16435.5 100.0 100.0 5.6 5 1 3 1 17.732 35.464 2.52909 1668.3 10.2 10.1 5.7 6 0 4 0 18.337 36.675 2.44836 3144.9 19.1 19.0 5.7 7 0 0 2 18.761 37.522 2.39502 282.1 1.7 1.7 5.7 8 0 1 2 19.335 38.671 2.32646 2299.5 14.0 13.9 5.7 9 3 1 1 21.395 42.79 2.11152 1675.0 10.2 10.1 5.7 10 1 4 1 21.646 43.292 2.08821 295.1 1.8 1.8 5.7 11 2 4 0 22.292 44.583 2.03069 3592.7 21.9 21.5 5.7 12 2 0 2 22.653 45.306 1.99994 327.7 2.0 2.0 5.7 13 3 2 1 22.918 45.835 1.97809 4493.2 27.3 26.9 5.7 14 2 1 2 23.148 46.295 1.9595 2729.4 16.6 16.3 5.7 15 0 3 2 23.509 47.018 1.93105 1990.3 12.1 11.9 5.7 16 4 0 0 25.075 50.151 1.81752 1339.7 8.2 8.0 5.7 17 3 3 1 25.295 50.59 1.80275 596.0 3.6 3.5 5.8 18 1 5 1 25.969 51.938 1.7591 1312.7 8.0 7.8 5.8 19 0 4 2 26.738 53.476 1.71208 188.6 1.1 1.1 5.8 20 2 3 2 26.852 53.703 1.70536 2700.2 16.4 16.0 5.8 21 2 4 2 29.822 59.645 1.54888 270.6 1.6 1.6 5.8 22 1 1 3 30.01 60.019 1.54011 1557.5 9.5 9.2 5.8 23 0 5 2 30.533 61.065 1.51621 297.2 1.8 1.7 5.8 24 1 6 1 30.644 61.287 1.51125 1668.5 10.2 9.8 5.8 25 2 6 0 31.152 62.304 1.48901 167.1 1.0 1.0 5.8 26 1 2 3 31.223 62.446 1.48597 281.0 1.7 1.6 5.8 27 4 4 0 31.858 63.717 1.45936 1225.7 7.5 7.2 5.9 28 3 5 1 32.047 64.094 1.45168 693.5 4.2 4.1 5.9 29 4 1 2 32.535 65.069 1.43226 976.9 5.9 5.7 5.9 30 1 3 3 33.188 66.376 1.40718 671.7 4.1 3.9 5.9 31 2 5 2 33.398 66.796 1.39936 453.9 2.8 2.6 5.9 32 5 1 1 34.0 67.999 1.37749 417.5 2.5 2.4 5.9 33 5 2 1 35.138 70.276 1.33835 1244.7 7.6 7.2 5.9 34 4 3 2 35.592 71.183 1.3235 1146.1 7.0 6.6 5.9 35 3 1 3 35.666 71.332 1.32111 1017.8 6.2 5.9 5.9 36 3 6 1 36.247 72.494 1.30276 1016.1 6.2 5.8 5.9 37 3 2 3 36.781 73.562 1.28646 173.9 1.1 1.0 6.0 38 5 3 1 37.0 74.0 1.27993 191.5 1.2 1.1 6.0 39 3 3 3 38.613 77.226 1.23432 437.8 2.7 2.5 6.0 40 0 8 0 38.993 77.985 1.22418 289.0 1.8 1.6 6.0 41 1 5 3 39.151 78.301 1.22003 1007.1 6.1 5.7 6.0 42 6 0 0 39.473 78.946 1.21168 353.3 2.1 2.0 6.0 43 0 7 2 39.615 79.23 1.20805 552.8 3.4 3.1 6.0 44 0 0 4 40.033 80.067 1.19751 228.9 1.4 1.3 6.0 45 1 8 1 41.15 82.3 1.17058 179.3 1.1 1.0 6.1 46 4 5 2 41.422 82.843 1.16428 253.5 1.5 1.4 6.1 47 2 8 0 41.601 83.203 1.16016 493.8 3.0 2.8 6.1 48 2 7 2 42.215 84.43 1.1464 951.9 5.8 5.3 6.1 49 2 0 4 42.628 85.257 1.13738 396.2 2.4 2.2 6.1 50 5 5 1 42.773 85.545 1.13428 319.1 1.9 1.8 6.1 51 2 1 4 42.984 85.968 1.12979 168.3 1.0 0.9 6.1 52 3 5 3 44.337 88.673 1.10217 762.1 4.6 4.2 6.2 Reference: Chichagov A.V. et al. Information-Calculating System on Crystal Structure Data of Minerals (MINCRYST) - Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian) |