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 *** *********************** NITROBARITE 2, syn Ba[NO(3)](2) Cubic P 2(1)3 Z = 4 P2(1)3 26 .1 .1907 Ref.Str.: Birnstock R. (1967) * Z. Kristallogr., 124, 310-334 Reserv: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.126 alpha = 90.0 b = 8.126 beta = 90.0 c = 8.126 gamma = 90.0 Unit cell volume (cub. angs.) = 536.58 Molar volume ( cub.cm/mol.) = 80.8 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.0 0.0 0.0 0.93 Ba = 1.00 2 0.3479 0.3479 0.3479 1.21 N = 1.00 3 0.6464 0.6464 0.6464 1.21 N = 1.00 4 0.273 0.2804 0.4686 1.16 O = 1.00 5 0.7021 0.6965 0.5153 1.16 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.0 0.0 0.0 2 2 0.3479 0.3479 0.3479 3 3 0.6464 0.6464 0.6464 4 4 0.273 0.2804 0.4686 5 5 0.7021 0.6965 0.5153 6 1 0.5 0.0 0.5 7 2 0.1521 0.6521 0.8479 8 3 0.8536 0.3536 0.1464 9 4 0.227 0.7196 0.9686 10 5 0.7979 0.3035 0.0153 11 1 0.0 0.5 0.5 12 2 0.6521 0.8479 0.1521 13 3 0.3536 0.1464 0.8536 14 4 0.727 0.7804 0.0314 15 5 0.2979 0.1965 0.9847 16 1 0.5 0.5 0.0 17 2 0.8479 0.1521 0.6521 18 3 0.1464 0.8536 0.3536 19 4 0.773 0.2196 0.5314 20 5 0.2021 0.8035 0.4847 21 4 0.2804 0.4686 0.273 22 4 0.4686 0.273 0.2804 23 5 0.6965 0.5153 0.7021 24 5 0.5153 0.7021 0.6965 25 4 0.7196 0.9686 0.227 26 4 0.9686 0.227 0.7196 27 5 0.3035 0.0153 0.7979 28 5 0.0153 0.7979 0.3035 29 4 0.7804 0.0314 0.727 30 4 0.0314 0.727 0.7804 31 5 0.1965 0.9847 0.2979 32 5 0.9847 0.2979 0.1965 33 4 0.2196 0.5314 0.773 34 4 0.5314 0.773 0.2196 35 5 0.8035 0.4847 0.2021 36 5 0.4847 0.2021 0.8035 X-ray density (g/cm cub.) = 3.23 MU (1/cm) = 577.12 Mass attenuation coefficient (cm**2/g) = 178.447 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Ba 3.288 12 2.9427 4 2.9656 5 2.8584 4 2.9026 5 2.9427 4 2.9427 4 2.9656 5 2.9656 5 2.8584 4 2.8584 4 2.9026 5 2.9026 5 2 N 1.992 3 1.278 4 1.278 4 1.278 4 3 N 1.992 3 1.227 5 1.227 5 1.227 5 4 O 3.264 6 2.2065 4 2.2065 4 3.2352 4 2.8433 5 3.2245 5 3.2352 4 5 O 3.264 6 2.1152 5 2.1152 5 3.2245 4 3.1809 5 2.8433 4 3.1809 5 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 1 1 0 7.704 15.408 0.087 108.34 12 3.4 5.1 2 1 1 1 9.45 18.9 0.107 71.27 8 175.3 6086.0 3 2 0 0 10.929 21.857 0.123 52.75 6 133.4 1957.2 4 1 2 0 12.237 24.475 0.138 41.64 12 11.5 23.1 5 2 1 0 12.237 24.475 0.138 41.64 12 73.5 938.8 6 1 1 2 13.426 26.852 0.151 34.25 24 47.4 642.5 7 2 2 0 15.552 31.104 0.174 25.03 12 136.5 1944.7 8 2 2 1 16.522 33.043 0.185 21.96 24 4.7 4.1 9 1 3 0 17.443 34.886 0.195 19.51 12 3.0 0.7 10 3 1 0 17.443 34.886 0.195 19.51 12 7.1 4.1 11 1 1 3 18.324 36.648 0.204 17.52 24 188.9 5209.5 12 2 2 2 19.17 38.34 0.213 15.86 8 252.4 2806.2 13 2 3 0 19.985 39.97 0.222 14.46 12 2.6 0.4 14 3 2 0 19.985 39.97 0.222 14.46 12 0.6 0.0 15 1 2 3 20.774 41.548 0.23 13.26 24 14.9 24.5 16 3 2 1 20.774 41.548 0.23 13.26 24 10.4 12.0 17 4 0 0 22.282 44.564 0.246 11.33 6 198.4 930.0 18 1 4 0 23.007 46.013 0.254 10.54 12 9.8 4.3 19 2 2 3 23.007 46.013 0.254 10.54 24 15.8 21.8 20 4 1 0 23.007 46.013 0.254 10.54 12 23.4 24.1 21 1 1 4 23.714 47.428 0.261 9.84 24 33.0 89.5 22 3 3 0 23.714 47.428 0.261 9.84 12 2.8 0.3 23 3 3 1 24.405 48.811 0.268 9.22 24 128.3 1266.2 24 2 4 0 25.082 50.165 0.275 8.66 12 132.2 630.8 25 4 2 0 25.082 50.165 0.275 8.66 12 124.3 557.8 26 1 2 4 25.747 51.493 0.282 8.16 24 29.9 60.7 27 4 2 1 25.747 51.493 0.282 8.16 24 1.8 0.2 28 3 3 2 26.399 52.797 0.289 7.71 24 17.7 20.1 29 2 2 4 27.67 55.341 0.301 6.93 24 126.6 926.3 30 3 4 0 28.292 56.583 0.308 6.59 12 0.0 0.0 31 4 3 0 28.292 56.583 0.308 6.59 12 12.5 4.3 32 1 3 4 28.904 57.808 0.314 6.28 24 14.3 10.7 33 1 5 0 28.904 57.808 0.314 6.28 12 4.1 0.4 34 4 3 1 28.904 57.808 0.314 6.28 24 17.8 16.7 35 5 1 0 28.904 57.808 0.314 6.28 12 11.3 3.3 36 1 1 5 29.509 59.017 0.32 5.99 24 119.4 712.0 37 3 3 3 29.509 59.017 0.32 5.99 8 116.9 227.6 38 2 3 4 30.695 61.39 0.331 5.49 24 15.0 10.3 39 2 5 0 30.695 61.39 0.331 5.49 12 6.3 0.9 40 4 3 2 30.695 61.39 0.331 5.49 24 31.5 45.4 41 5 2 0 30.695 61.39 0.331 5.49 12 6.1 0.9 42 1 2 5 31.278 62.557 0.337 5.26 24 17.2 13.0 43 5 2 1 31.278 62.557 0.337 5.26 24 5.4 1.3 44 4 4 0 32.427 64.854 0.348 4.86 12 166.6 562.7 45 2 2 5 32.993 65.986 0.353 4.69 24 5.1 1.0 46 4 4 1 32.993 65.986 0.353 4.69 24 2.4 0.2 47 3 3 4 33.554 67.109 0.359 4.52 24 27.1 27.8 48 3 5 0 33.554 67.109 0.359 4.52 12 0.2 0.0 49 5 3 0 33.554 67.109 0.359 4.52 12 3.3 0.2 50 1 3 5 34.111 68.222 0.364 4.37 24 131.8 633.1 51 5 3 1 34.111 68.222 0.364 4.37 24 133.3 647.5 52 4 4 2 34.663 69.326 0.369 4.23 24 106.7 401.0 53 6 0 0 34.663 69.326 0.369 4.23 6 143.1 180.4 54 1 6 0 35.212 70.423 0.374 4.09 12 3.0 0.2 55 6 1 0 35.212 70.423 0.374 4.09 12 29.1 14.5 56 1 1 6 35.756 71.512 0.379 3.97 24 21.1 14.7 57 2 3 5 35.756 71.512 0.379 3.97 24 13.9 6.4 58 5 3 2 35.756 71.512 0.379 3.97 24 11.6 4.4 59 2 6 0 36.835 73.671 0.389 3.75 12 96.8 146.6 60 6 2 0 36.835 73.671 0.389 3.75 12 104.7 171.4 61 1 2 6 37.37 74.741 0.394 3.65 24 6.4 1.2 62 4 4 3 37.37 74.741 0.394 3.65 24 9.3 2.6 63 4 5 0 37.37 74.741 0.394 3.65 12 2.2 0.1 64 5 4 0 37.37 74.741 0.394 3.65 12 12.2 2.2 65 6 2 1 37.37 74.741 0.394 3.65 24 14.5 6.4 66 1 4 5 37.903 75.805 0.399 3.56 24 8.3 2.0 67 5 4 1 37.903 75.805 0.399 3.56 24 2.9 0.3 68 3 3 5 38.433 76.865 0.403 3.47 24 126.2 461.5 69 2 2 6 38.96 77.92 0.408 3.4 24 124.2 436.7 70 2 4 5 39.486 78.971 0.413 3.32 24 3.1 0.3 71 3 6 0 39.486 78.971 0.413 3.32 12 1.2 0.0 72 5 4 2 39.486 78.971 0.413 3.32 24 18.1 9.0 73 6 3 0 39.486 78.971 0.413 3.32 12 18.3 4.6 74 1 3 6 40.009 80.018 0.417 3.25 24 15.4 6.4 75 6 3 1 40.009 80.018 0.417 3.25 24 14.4 5.6 76 4 4 4 41.052 82.103 0.426 3.13 8 112.4 109.9 77 2 3 6 41.571 83.141 0.431 3.08 24 5.3 0.7 78 6 3 2 41.571 83.141 0.431 3.08 24 6.1 0.9 79 1 7 0 42.089 84.177 0.435 3.03 12 8.5 0.9 80 3 4 5 42.089 84.177 0.435 3.03 24 2.0 0.1 81 5 4 3 42.089 84.177 0.435 3.03 24 7.8 1.6 82 5 5 0 42.089 84.177 0.435 3.03 12 8.1 0.8 83 7 1 0 42.089 84.177 0.435 3.03 12 10.1 1.3 84 1 1 7 42.606 85.212 0.439 2.99 24 105.2 275.6 85 5 5 1 42.606 85.212 0.439 2.99 24 84.9 179.4 86 4 6 0 43.122 86.244 0.444 2.94 12 94.2 108.8 87 6 4 0 43.122 86.244 0.444 2.94 12 96.6 114.5 88 1 4 6 43.638 87.275 0.448 2.91 24 26.0 16.4 89 2 7 0 43.638 87.275 0.448 2.91 12 11.9 1.7 90 6 4 1 43.638 87.275 0.448 2.91 24 13.7 4.5 91 7 2 0 43.638 87.275 0.448 2.91 12 4.1 0.2 92 1 2 7 44.153 88.306 0.452 2.87 24 10.5 2.6 93 3 3 6 44.153 88.306 0.452 2.87 24 8.3 1.7 94 5 5 2 44.153 88.306 0.452 2.87 24 6.8 1.1 95 7 2 1 44.153 88.306 0.452 2.87 24 5.2 0.7 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 1 1 1 9.45 18.9 4.69155 6086.0 100.0 100.0 5.6 2 2 0 0 10.929 21.857 4.063 1957.2 32.2 32.1 5.6 3 2 1 0 12.237 24.475 3.63406 961.9 15.8 15.7 5.6 4 1 1 2 13.426 26.852 3.31743 642.5 10.6 10.5 5.6 5 2 2 0 15.552 31.104 2.87297 1944.7 32.0 31.7 5.6 6 1 1 3 18.324 36.648 2.45008 5209.5 85.6 84.4 5.7 7 2 2 2 19.17 38.34 2.34577 2806.2 46.1 45.4 5.7 8 4 0 0 22.282 44.564 2.0315 930.0 15.3 14.9 5.7 9 1 1 4 23.714 47.428 1.91532 89.8 1.5 1.4 5.7 10 3 3 1 24.405 48.811 1.86423 1266.2 20.8 20.3 5.7 11 2 4 0 25.082 50.165 1.81703 1188.6 19.5 19.0 5.7 12 1 2 4 25.747 51.493 1.77324 60.9 1.0 1.0 5.8 13 2 2 4 27.67 55.341 1.65871 926.3 15.2 14.7 5.8 14 1 1 5 29.509 59.017 1.56385 939.6 15.4 14.8 5.8 15 4 4 0 32.427 64.854 1.43649 562.7 9.2 8.8 5.9 16 5 3 1 34.111 68.222 1.37354 1280.6 21.0 19.9 5.9 17 4 4 2 34.663 69.326 1.35433 581.4 9.6 9.0 5.9 18 6 2 0 36.835 73.671 1.28483 318.1 5.2 4.9 6.0 19 3 3 5 38.433 76.865 1.2392 461.5 7.6 7.1 6.0 20 2 2 6 38.96 77.92 1.22504 436.7 7.2 6.7 6.0 21 4 4 4 41.052 82.103 1.17289 109.9 1.8 1.7 6.1 22 1 1 7 42.606 85.212 1.13787 455.0 7.5 6.8 6.1 23 6 4 0 43.122 86.244 1.12687 223.3 3.7 3.3 6.1 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) |