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 *** *********************** MONTROYDITE 2, t-montroydite, syn HgO Orthorhombic P nma Z = 4 Pnma 8 .11 .17 Ref.Str.: Aurivillius K. (1964) * Acta Chem. Scand., 18, 1305-1306 R: N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 6.6129 alpha = 90.0 b = 5.5208 beta = 90.0 c = 3.5219 gamma = 90.0 Unit cell volume (cub. angs.) = 128.58 Molar volume ( cub.cm/mol.) = 19.36 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.1136 0.25 0.2456 1.2 Hg = 1.00 2 0.3592 0.25 0.5955 1.47 O = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.1136 0.25 0.2456 2 2 0.3592 0.25 0.5955 3 1 0.3864 0.75 0.7456 4 2 0.1408 0.75 0.0955 5 1 0.6136 0.25 0.2544 6 2 0.8592 0.25 0.9045 7 1 0.8864 0.75 0.7544 8 2 0.6408 0.75 0.4045 X-ray density (g/cm cub.) = 11.18 MU (1/cm) = 2246.986 Mass attenuation coefficient (cm**2/g) = 200.894 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Hg 2.976 6 2.0387 2 2.8071 2 2.8163 2 2.8163 2 2.8662 2 2.0672 2 2 O 3.264 0 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 2 0 0 13.472 26.943 0.151 34.0 2 32.4 430.8 2 1 0 1 14.347 28.694 0.161 29.75 4 18.1 236.9 3 0 1 1 15.036 30.072 0.168 26.91 4 240.7 37703.3 4 2 1 0 15.756 31.513 0.176 24.33 4 225.5 29940.9 5 0 2 0 16.203 32.407 0.181 22.91 2 271.6 20443.3 6 1 1 1 16.522 33.043 0.185 21.96 8 9.9 105.0 7 2 0 1 18.635 37.27 0.207 16.88 4 246.5 24809.4 8 2 1 1 20.406 40.812 0.226 13.8 8 34.9 813.1 9 2 2 0 21.316 42.632 0.236 12.52 4 28.5 245.3 10 1 2 1 21.912 43.825 0.242 11.77 8 14.2 114.9 11 3 0 1 24.346 48.692 0.268 9.27 4 15.2 52.0 12 2 2 1 25.102 50.204 0.275 8.65 8 215.2 19389.9 13 3 1 1 25.799 51.598 0.283 8.13 8 1.2 0.6 14 0 0 2 25.94 51.879 0.284 8.03 2 199.1 3849.5 15 1 0 2 26.915 53.83 0.294 7.38 4 18.0 57.8 16 4 0 0 27.77 55.54 0.302 6.87 2 202.7 3414.5 17 0 3 1 28.182 56.363 0.307 6.65 4 187.7 5668.4 18 1 1 2 28.273 56.547 0.307 6.6 8 0.1 0.0 19 2 3 0 28.622 57.244 0.311 6.42 4 178.4 4943.2 20 4 1 0 29.102 58.204 0.316 6.18 4 59.6 530.4 21 1 3 1 29.105 58.211 0.316 6.18 8 5.2 8.1 22 2 0 2 29.709 59.417 0.322 5.9 4 28.0 111.9 23 3 2 1 29.855 59.71 0.323 5.84 8 12.4 43.8 24 4 0 1 30.978 61.956 0.334 5.38 4 49.4 318.0 25 2 1 2 30.988 61.976 0.334 5.37 8 187.1 9096.3 26 0 2 2 31.255 62.51 0.337 5.27 4 178.9 4083.2 27 2 3 1 31.776 63.552 0.342 5.08 8 27.3 183.4 28 1 2 2 32.125 64.25 0.345 4.96 8 15.2 55.7 29 4 1 1 32.227 64.455 0.346 4.93 8 166.4 6606.5 30 4 2 0 32.895 65.789 0.353 4.72 4 181.2 3746.0 31 0 4 0 33.924 67.848 0.362 4.42 2 185.1 1832.6 32 3 0 2 34.047 68.093 0.363 4.39 4 13.0 17.8 33 2 2 2 34.663 69.326 0.369 4.23 8 25.2 129.9 34 3 1 2 35.239 70.478 0.375 4.09 8 3.8 2.8 35 4 2 1 35.837 71.674 0.38 3.95 8 44.9 386.6 36 3 3 1 35.979 71.958 0.381 3.92 8 0.1 0.0 37 2 4 0 37.212 74.424 0.393 3.68 4 21.2 40.2 38 1 4 1 37.635 75.27 0.396 3.61 8 8.5 12.6 39 1 3 2 38.063 76.126 0.4 3.53 8 1.0 0.2 40 5 0 1 38.471 76.942 0.404 3.47 4 6.2 3.3 41 3 2 2 38.723 77.446 0.406 3.43 8 11.5 21.8 42 4 3 0 38.78 77.56 0.407 3.42 4 48.2 192.0 43 5 1 1 39.611 79.222 0.414 3.3 8 5.5 4.8 44 4 0 2 39.723 79.447 0.415 3.29 4 145.0 1673.7 45 2 4 1 40.023 80.046 0.417 3.25 8 157.0 3879.7 46 2 3 2 40.444 80.887 0.421 3.2 8 153.7 3661.3 47 4 1 2 40.854 81.708 0.425 3.15 8 41.4 261.8 48 4 3 1 41.561 83.122 0.431 3.08 8 138.5 2857.4 49 1 0 3 41.789 83.579 0.433 3.06 4 10.5 8.2 50 0 1 3 42.129 84.258 0.435 3.03 4 155.1 1761.5 51 1 1 3 42.91 85.819 0.442 2.96 8 6.4 5.9 52 5 2 1 42.987 85.974 0.443 2.96 8 5.6 4.4 53 3 4 1 43.935 87.87 0.45 2.89 8 7.9 8.8 54 2 0 3 44.128 88.256 0.452 2.88 4 132.3 1218.9 55 4 2 2 44.215 88.429 0.453 2.87 8 133.0 2456.8 56 6 0 0 44.338 88.676 0.454 2.86 2 54.5 102.7 57 3 3 2 44.35 88.699 0.454 2.86 8 2.2 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 2 0 0 13.472 26.943 3.30645 430.8 1.1 1.1 5.6 2 0 1 1 15.036 30.072 2.96918 37703.3 100.0 100.0 5.6 3 2 1 0 15.756 31.513 2.83662 29940.9 79.4 79.3 5.6 4 0 2 0 16.203 32.407 2.7604 20443.3 54.2 54.1 5.6 5 2 0 1 18.635 37.27 2.41058 24809.4 65.8 65.4 5.7 6 2 1 1 20.406 40.812 2.20917 813.1 2.2 2.1 5.7 7 2 2 1 25.102 50.204 1.8157 19389.9 51.4 50.4 5.7 8 0 0 2 25.94 51.879 1.76095 3849.5 10.2 10.0 5.8 9 4 0 0 27.77 55.54 1.65322 3414.5 9.1 8.8 5.8 10 0 3 1 28.182 56.363 1.63103 5668.4 15.0 14.6 5.8 11 2 3 0 28.622 57.244 1.60799 4943.2 13.1 12.7 5.8 12 4 1 0 29.102 58.204 1.58374 538.5 1.4 1.4 5.8 13 2 1 2 30.988 61.976 1.49611 9414.4 25.0 24.1 5.8 14 0 2 2 31.255 62.51 1.48459 4083.2 10.8 10.4 5.8 15 4 1 1 32.227 64.455 1.44442 6606.5 17.5 16.8 5.9 16 4 2 0 32.895 65.789 1.41831 3746.0 9.9 9.5 5.9 17 0 4 0 33.924 67.848 1.3802 1832.6 4.9 4.6 5.9 18 4 2 1 35.837 71.674 1.31564 386.6 1.0 1.0 5.9 19 4 0 2 39.723 79.447 1.20529 1673.7 4.4 4.1 6.0 20 2 4 1 40.023 80.046 1.19777 3879.7 10.3 9.6 6.0 21 2 3 2 40.444 80.887 1.18742 3661.3 9.7 9.0 6.1 22 4 3 1 41.561 83.122 1.16108 2857.4 7.6 7.0 6.1 23 0 1 3 42.129 84.258 1.14829 1761.5 4.7 4.3 6.1 24 2 0 3 44.128 88.256 1.1063 1218.9 3.2 3.0 6.2 25 4 2 2 44.215 88.429 1.10459 2456.8 6.5 5.9 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) |