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 *** *********************** OLGITE 1, f-fillowite, DF Na(Sr,Ba)[PO(4)] Hexagonal P 3 Z = 1 P3 12 .12 .1989 Ref.Str.: Sokolova E.V., Egorov-Tismenko Yu.K., Yamnova H.A., Simonov M.A. (1984) * Kristallogr., 29, 6, 1079-1083 Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 5.565 alpha = 90.0 b = 5.565 beta = 90.0 c = 7.05 gamma = 120.0 Unit cell volume (cub. angs.) = 189.08 Molar volume ( cub.cm/mol.) = 113.89 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 1.96 Sr = 0.52, Ba = 0.48 2 0.6667 0.3333 0.3268 1.7 Sr = 0.58, Na = 0.42 3 0.3333 0.6667 0.649 0.5 Na = 0.81, Sr = 0.19 4 0.0 0.0 0.491 1.5 Na = 1.00 5 0.3333 0.6667 0.214 0.6 P = 0.76, P = 0.0 6 0.6667 0.3333 0.7778 0.5 P = 1.00 7 0.823 0.191 0.691 2.2 O = 0.8 , O = 0.0 8 0.198 0.816 0.291 2.2 O = 1.00 9 0.3333 0.6667 0.996 1.7 O = 0.88, O = 0.0 10 0.6667 0.3333 0.993 1.6 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 0.6667 0.3333 0.3268 3 3 0.3333 0.6667 0.649 4 4 0.0 0.0 0.491 5 5 0.3333 0.6667 0.214 6 6 0.6667 0.3333 0.7778 7 7 0.823 0.191 0.691 8 8 0.198 0.816 0.291 9 9 0.3333 0.6667 0.996 10 10 0.6667 0.3333 0.993 11 7 0.809 0.632 0.691 12 7 0.368 0.177 0.691 13 8 0.184 0.382 0.291 14 8 0.618 0.802 0.291 X-ray density (g/cm cub.) = 3.52 MU (1/cm) = 375.801 Mass attenuation coefficient (cm**2/g) = 106.692 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Sr ,Ba 3.288 12 2.8094 7 2.7568 8 3.2131 9 3.213 9 3.2131 9 3.2133 10 3.2133 10 3.2133 10 2.8094 7 2.8094 7 2.7567 8 2.7567 8 2 Sr ,Na 3.072 10 2.9438 7 2.8424 8 2.7651 8 2.3533 10 2.9438 7 2.9438 7 2.7651 8 2.8424 8 2.7651 8 2.8424 8 3 Na ,Sr 3.072 10 2.8419 7 2.7645 7 2.8729 8 2.4464 9 2.7646 7 2.8418 7 2.7645 7 2.8419 7 2.873 8 2.873 8 4 Na 2.808 6 2.2661 7 2.3193 8 2.2661 7 2.2661 7 2.3192 8 2.3192 8 5 P ,P 2.232 4 1.4759 8 1.5369 9 1.476 8 1.476 8 6 P 2.232 4 1.5645 7 1.5174 10 1.5645 7 1.5645 7 7 O ,O 3.264 5 2.5703 10 2.494 7 3.0727 7 3.0727 7 2.494 7 8 O 3.264 5 2.4918 9 3.1894 8 2.3773 8 2.3773 8 3.1894 8 9 O ,O 3.264 6 2.4918 8 3.213 10 3.2131 10 3.213 10 2.4918 8 2.4918 8 10 O 3.264 6 2.5703 7 3.213 9 3.2131 9 3.213 9 2.5703 7 2.5703 7 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 0 1 6.273 12.545 0.071 164.57 2 22.1 449.3 2 1 0 0 9.197 18.394 0.104 75.36 6 16.4 341.7 3 1 0 -1 11.163 22.326 0.126 50.46 6 35.7 1076.9 4 1 0 1 11.163 22.326 0.126 50.46 6 25.2 536.6 5 0 0 2 12.622 25.244 0.142 39.02 2 7.9 13.6 6 1 0 -2 15.708 31.416 0.176 24.49 6 79.6 2605.7 7 1 0 2 15.708 31.416 0.176 24.49 6 30.7 387.6 8 1 1 0 16.071 32.142 0.18 23.32 6 97.7 3733.0 9 1 1 -1 17.314 34.628 0.193 19.83 6 26.4 231.8 10 1 1 1 17.314 34.628 0.193 19.83 6 25.9 222.8 11 2 0 0 18.642 37.284 0.207 16.87 6 10.7 32.4 12 0 0 3 19.134 38.268 0.213 15.92 2 75.9 513.0 13 2 0 -1 19.744 39.487 0.219 14.86 6 56.8 805.2 14 2 0 1 19.744 39.487 0.219 14.86 6 3.9 3.8 15 1 1 -2 20.652 41.303 0.229 13.44 6 24.2 132.0 16 1 1 2 20.652 41.303 0.229 13.44 6 24.6 136.9 17 1 0 -3 21.387 42.774 0.237 12.43 6 13.0 35.0 18 1 0 3 21.387 42.774 0.237 12.43 6 28.8 173.0 19 2 0 -2 22.781 45.562 0.251 10.78 6 20.7 77.4 20 2 0 2 22.781 45.562 0.251 10.78 6 93.1 1569.2 21 1 2 0 25.016 50.031 0.274 8.72 6 20.2 59.9 22 2 1 0 25.016 50.031 0.274 8.72 6 19.8 57.6 23 1 1 -3 25.407 50.813 0.278 8.42 6 41.2 239.2 24 1 1 3 25.407 50.813 0.278 8.42 6 41.5 243.4 25 1 2 -1 25.897 51.794 0.284 8.06 6 24.5 81.2 26 1 2 1 25.897 51.794 0.284 8.06 6 15.6 32.8 27 2 1 -1 25.897 51.794 0.284 8.06 6 15.5 32.4 28 2 1 1 25.897 51.794 0.284 8.06 6 24.5 81.1 29 0 0 4 25.915 51.83 0.284 8.04 2 44.4 88.5 30 2 0 -3 27.248 54.496 0.297 7.18 6 4.8 2.8 31 2 0 3 27.248 54.496 0.297 7.18 6 9.1 10.1 32 1 0 -4 27.733 55.465 0.302 6.89 6 10.9 13.6 33 1 0 4 27.733 55.465 0.302 6.89 6 50.6 296.7 34 1 2 -2 28.424 56.848 0.309 6.52 6 13.4 19.5 35 1 2 2 28.424 56.848 0.309 6.52 6 57.2 358.2 36 2 1 -2 28.424 56.848 0.309 6.52 6 57.6 362.7 37 2 1 2 28.424 56.848 0.309 6.52 6 14.3 22.3 38 3 0 0 28.652 57.303 0.311 6.4 6 70.4 532.0 39 3 0 -1 29.457 58.915 0.319 6.01 6 9.8 9.7 40 3 0 1 29.457 58.915 0.319 6.01 6 25.6 66.0 41 1 1 -4 31.154 62.308 0.336 5.31 6 31.3 87.5 42 1 1 4 31.154 62.308 0.336 5.31 6 31.4 88.0 43 3 0 -2 31.798 63.597 0.342 5.08 6 20.6 36.2 44 3 0 2 31.798 63.597 0.342 5.08 6 11.6 11.4 45 1 2 -3 32.346 64.691 0.347 4.89 6 25.1 51.6 46 1 2 3 32.346 64.691 0.347 4.89 6 5.0 2.0 47 2 1 -3 32.346 64.691 0.347 4.89 6 6.0 3.0 48 2 1 3 32.346 64.691 0.347 4.89 6 24.8 50.5 49 2 0 -4 32.783 65.567 0.351 4.75 6 59.4 281.4 50 2 0 4 32.783 65.567 0.351 4.75 6 10.1 8.2 51 0 0 5 33.113 66.227 0.355 4.65 2 12.0 3.7 52 2 2 0 33.618 67.237 0.359 4.5 6 78.9 470.1 53 2 2 -1 34.356 68.713 0.366 4.3 6 10.8 8.4 54 2 2 1 34.356 68.713 0.366 4.3 6 10.5 8.0 55 1 0 -5 34.694 69.389 0.369 4.22 6 35.3 88.3 56 1 0 5 34.694 69.389 0.369 4.22 6 13.4 12.8 57 1 3 0 35.188 70.377 0.374 4.1 6 8.8 5.3 58 3 1 0 35.188 70.377 0.374 4.1 6 7.4 3.8 59 3 0 -3 35.508 71.015 0.377 4.03 6 34.4 79.8 60 3 0 3 35.508 71.015 0.377 4.03 6 26.6 47.7 61 1 3 -1 35.911 71.823 0.381 3.94 6 16.3 17.5 62 1 3 1 35.911 71.823 0.381 3.94 6 20.0 26.6 63 3 1 -1 35.911 71.823 0.381 3.94 6 19.8 25.9 64 3 1 1 35.911 71.823 0.381 3.94 6 16.6 18.2 65 2 2 -2 36.529 73.057 0.386 3.81 6 2.1 0.3 66 2 2 2 36.529 73.057 0.386 3.81 6 2.5 0.4 67 1 2 -4 37.454 74.908 0.395 3.64 6 45.7 127.6 68 1 2 4 37.454 74.908 0.395 3.64 6 5.4 1.8 69 2 1 -4 37.454 74.908 0.395 3.64 6 4.7 1.4 70 2 1 4 37.454 74.908 0.395 3.64 6 45.7 127.3 71 1 1 -5 37.766 75.532 0.398 3.58 6 26.6 42.5 72 1 1 5 37.766 75.532 0.398 3.58 6 26.4 41.9 73 1 3 -2 38.047 76.094 0.4 3.54 6 51.0 154.4 74 1 3 2 38.047 76.094 0.4 3.54 6 16.3 15.7 75 3 1 -2 38.047 76.094 0.4 3.54 6 16.2 15.5 76 3 1 2 38.047 76.094 0.4 3.54 6 51.0 154.1 77 2 0 -5 39.268 78.536 0.411 3.35 6 8.8 4.4 78 2 0 5 39.268 78.536 0.411 3.35 6 36.8 76.4 79 4 0 0 39.741 79.481 0.415 3.29 6 5.2 1.5 80 2 2 -3 40.047 80.093 0.418 3.25 6 37.0 74.6 81 2 2 3 40.047 80.093 0.418 3.25 6 37.1 75.1 82 4 0 -1 40.435 80.869 0.421 3.2 6 7.5 3.0 83 4 0 1 40.435 80.869 0.421 3.2 6 27.0 39.1 84 3 0 -4 40.449 80.898 0.421 3.2 6 20.0 21.4 85 3 0 4 40.449 80.898 0.421 3.2 6 28.7 44.2 86 0 0 6 40.962 81.924 0.426 3.14 2 42.5 31.7 87 1 3 -3 41.526 83.053 0.43 3.08 6 7.0 2.6 88 1 3 3 41.526 83.053 0.43 3.08 6 17.0 15.0 89 3 1 -3 41.526 83.053 0.43 3.08 6 17.3 15.5 90 3 1 3 41.526 83.053 0.43 3.08 6 6.8 2.4 91 1 0 -6 42.435 84.871 0.438 3.0 6 19.4 19.0 92 1 0 6 42.435 84.871 0.438 3.0 6 9.5 4.5 93 4 0 -2 42.503 85.006 0.439 2.99 6 53.1 141.7 94 4 0 2 42.503 85.006 0.439 2.99 6 11.7 6.9 95 1 2 -5 43.696 87.393 0.448 2.9 6 15.3 11.4 96 1 2 5 43.696 87.393 0.448 2.9 6 24.8 29.9 97 2 1 -5 43.696 87.393 0.448 2.9 6 25.0 30.4 98 2 1 5 43.696 87.393 0.448 2.9 6 15.1 11.1 99 2 3 0 44.161 88.322 0.452 2.87 6 4.0 0.8 100 3 2 0 44.161 88.322 0.452 2.87 6 2.8 0.4 101 2 3 -1 44.845 89.69 0.458 2.84 6 13.1 8.2 102 2 3 1 44.845 89.69 0.458 2.84 6 18.0 15.5 103 3 2 -1 44.845 89.69 0.458 2.84 6 18.3 15.9 104 3 2 1 44.845 89.69 0.458 2.84 6 12.9 7.9 105 2 2 -4 44.859 89.718 0.458 2.84 6 25.0 29.8 106 2 2 4 44.859 89.718 0.458 2.84 6 25.0 29.6 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 0 1 6.273 12.545 7.05 449.3 12.0 12.2 5.6 2 1 0 0 9.197 18.394 4.81943 341.7 9.2 9.2 5.6 3 1 0 1 11.163 22.326 3.97863 1613.5 43.2 43.6 5.6 4 1 0 2 15.708 31.416 2.84518 2993.2 80.2 80.2 5.6 5 1 1 0 16.071 32.142 2.7825 3733.0 100.0 100.0 5.6 6 1 1 1 17.314 34.628 2.58821 454.6 12.2 12.2 5.7 7 0 0 3 19.134 38.268 2.35 513.0 13.7 13.7 5.7 8 2 0 1 19.744 39.487 2.2802 809.0 21.7 21.5 5.7 9 1 1 2 20.652 41.303 2.18406 268.9 7.2 7.1 5.7 10 1 0 3 21.387 42.774 2.11227 208.0 5.6 5.5 5.7 11 2 0 2 22.781 45.562 1.98931 1646.5 44.1 43.5 5.7 12 1 2 0 25.016 50.031 1.82157 117.4 3.1 3.1 5.7 13 1 1 3 25.407 50.813 1.79536 482.6 12.9 12.7 5.8 14 0 0 4 25.915 51.83 1.7625 316.1 8.5 8.3 5.8 15 1 0 4 27.733 55.465 1.65528 310.4 8.3 8.1 5.8 16 2 1 2 28.424 56.848 1.61827 762.7 20.4 19.9 5.8 17 3 0 0 28.652 57.303 1.60648 532.0 14.3 13.9 5.8 18 3 0 1 29.457 58.915 1.56633 75.6 2.0 2.0 5.8 19 1 1 4 31.154 62.308 1.48893 175.5 4.7 4.5 5.8 20 3 0 2 31.798 63.597 1.46183 47.5 1.3 1.2 5.9 21 1 2 3 32.346 64.691 1.4397 107.1 2.9 2.8 5.9 22 2 0 4 32.783 65.567 1.42259 289.6 7.8 7.5 5.9 23 2 2 0 33.618 67.237 1.39125 470.1 12.6 12.1 5.9 24 1 0 5 34.694 69.389 1.35327 101.1 2.7 2.6 5.9 25 3 0 3 35.508 71.015 1.32621 127.6 3.4 3.3 5.9 26 3 1 1 35.911 71.823 1.31327 88.2 2.4 2.2 5.9 27 1 2 4 37.454 74.908 1.26665 258.0 6.9 6.5 6.0 28 1 1 5 37.766 75.532 1.25773 84.4 2.3 2.1 6.0 29 1 3 2 38.047 76.094 1.24983 339.7 9.1 8.6 6.0 30 2 0 5 39.268 78.536 1.21697 80.8 2.2 2.0 6.0 31 2 2 3 40.047 80.093 1.19718 149.7 4.0 3.7 6.0 32 3 0 4 40.449 80.898 1.18729 107.6 2.9 2.7 6.1 33 4 0 2 42.503 85.006 1.1401 148.6 4.0 3.7 6.1 34 2 1 5 43.696 87.393 1.11499 82.8 2.2 2.0 6.2 35 2 2 4 44.859 89.718 1.09203 106.9 2.9 2.6 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) |