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 *** *********************** BARWOODITE 1, DN Mn''(6)Nb'''''[SiO(4)](2)O(3)(OH)(3) Hexagonal P 3 Z = 1 R =0.0246 NR =746 26 .3 .19 Ref.Str.: Kampf A.R., Celestian A.J., Nash B.P. (2018) * Canad. Mineral., 56, 799-809 L: $Mn2+6 Nb5+0.94 Fe3+0.18 Mn3+0.11 Si4 O14 H2.42$ R: Locality - Granite Mountain, Little Rock, Pulaski County, Arkansas, USA. IMA2017-046. N.A.D. Initial data from BDM-file Lattice parameters (cub. angs.,degr.): a = 8.2139 alpha = 90.0 b = 8.2139 beta = 90.0 c = 4.8117 gamma = 120.0 Unit cell volume (cub. angs.) = 281.14 Molar volume ( cub.cm/mol.) = 169.34 Co-ordinates, thermal parameters, occupation for atomic positions: NoP x/a y/b z/c B(j) atom / occupation 1 0.5856 0.8902 0.0 0.0 Mn = 1.00 2 0.415 0.1095 0.5001 0.0 Mn = 1.00 3 0.0 0.0 0.9657 0.0 Nb = 0.45, Nb = 0.0 4 0.0 0.0 0.4663 0.0 Nb = 0.47, Nb = 0.0 5 0.3333 0.6667 0.4377 0.0 Si = 1.00 6 0.6667 0.3333 0.9366 0.0 Si = 1.00 7 0.3708 0.8653 0.2976 0.0 O = 1.00 8 0.6295 0.1344 0.7983 0.0 O = 1.00 9 0.3333 0.6667 0.7706 0.0 O = 1.00 10 0.6667 0.3333 0.2711 0.0 O = 1.00 11 0.7798 0.8321 0.7752 0.0 OH = 1.00 12 0.2209 0.1676 0.2751 0.0 OH = 1.00 Co-ordinates for all atomic positions : No NoP x/a y/b z/c 1 1 0.5856 0.8902 0.0 2 2 0.415 0.1095 0.5001 3 3 0.0 0.0 0.9657 4 4 0.0 0.0 0.4663 5 5 0.3333 0.6667 0.4377 6 6 0.6667 0.3333 0.9366 7 7 0.3708 0.8653 0.2976 8 8 0.6295 0.1344 0.7983 9 9 0.3333 0.6667 0.7706 10 10 0.6667 0.3333 0.2711 11 11 0.7798 0.8321 0.7752 12 12 0.2209 0.1676 0.2751 13 1 0.1098 0.6953 0.0 14 1 0.3047 0.4145 0.0 15 2 0.8905 0.3055 0.5001 16 2 0.6945 0.585 0.5001 17 7 0.1347 0.5055 0.2976 18 7 0.4945 0.6292 0.2976 19 8 0.8656 0.4951 0.7983 20 8 0.5049 0.3705 0.7983 21 11 0.1679 0.9477 0.7752 22 11 0.0523 0.2202 0.7752 23 12 0.8324 0.0533 0.2751 24 12 0.9467 0.7791 0.2751 X-ray density (g/cm cub.) = 4.14 MU (1/cm) = 667.37 Mass attenuation coefficient (cm**2/g) = 161.232 Selected interatomic distances (cation-anion,anion-anion): NoP Atom Rad.sph. C.N. Distance NoP N. (angs.) (angs.) 1 Mn 2.772 6 2.2006 7 2.0907 8 2.2535 9 2.1692 11 2.3671 7 2.223 12 2 Mn 2.772 6 2.092 7 2.201 8 2.251 10 2.1685 12 2.3699 8 2.2227 11 3 Nb ,Nb 2.484 6 1.8759 11 2.2149 12 1.876 11 1.8759 11 2.2149 12 2.2149 12 4 Nb ,Nb 2.484 6 2.2109 11 1.8804 12 2.211 11 2.2109 11 1.8804 12 1.8804 12 5 Si 2.148 4 1.6456 7 1.6018 9 1.6459 7 1.6464 7 6 Si 2.148 4 1.645 8 1.6095 10 1.6453 8 1.6457 8 7 O 3.312 11 3.2417 8 3.2367 8 2.7264 9 2.9468 9 3.2788 12 2.6008 7 2.6008 7 3.1056 11 3.2683 11 3.3041 12 3.1908 12 8 O 3.312 11 3.2367 7 3.2417 7 2.7274 10 2.9493 10 3.2814 11 2.6063 8 2.6063 8 3.3053 11 3.1816 11 3.0976 12 3.2664 12 9 O 3.312 9 2.9468 7 2.7264 7 3.2116 11 2.9469 7 2.7266 7 2.9472 7 2.7269 7 3.2107 11 3.2114 11 10 O 3.312 9 2.9493 8 2.7274 8 3.2058 12 2.9494 8 2.7276 8 2.9497 8 2.7278 8 3.2052 12 3.2057 12 11 OH 3.36 12 3.2814 8 3.2116 9 3.2683 7 3.1056 7 3.1816 8 3.3053 8 2.835 11 2.835 11 2.9135 12 2.9143 12 2.9072 12 2.908 12 12 OH 3.36 12 3.2788 7 3.2058 10 3.1908 7 3.3041 7 3.2664 8 3.0976 8 2.908 11 2.9072 11 2.9143 11 2.9135 11 2.8405 12 2.8405 12 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 0 0 6.216 12.433 0.07 167.6 6 4.2 22.8 2 0 0 1 9.212 18.424 0.104 75.11 2 0.9 0.1 3 1 1 0 10.81 21.62 0.122 53.95 6 34.9 499.2 4 1 0 -1 11.144 22.287 0.125 50.65 6 25.3 245.7 5 1 0 1 11.144 22.287 0.125 50.65 6 26.2 264.9 6 2 0 0 12.508 25.015 0.141 39.77 6 12.4 46.8 7 1 1 -1 14.276 28.551 0.16 30.06 6 72.1 1186.1 8 1 1 1 14.276 28.551 0.16 30.06 6 71.9 1180.3 9 2 0 -1 15.623 31.247 0.175 24.78 6 66.0 819.2 10 2 0 1 15.623 31.247 0.175 24.78 6 65.9 816.1 11 1 2 0 16.648 33.297 0.186 21.6 6 19.1 59.9 12 2 1 0 16.648 33.297 0.186 21.6 6 86.2 1217.5 13 0 0 2 18.673 37.346 0.208 16.81 2 98.9 415.6 14 3 0 0 18.957 37.914 0.211 16.26 6 52.3 338.1 15 1 2 -1 19.159 38.318 0.213 15.88 6 68.4 564.1 16 1 2 1 19.159 38.318 0.213 15.88 6 68.6 567.9 17 2 1 -1 19.159 38.318 0.213 15.88 6 54.4 356.9 18 2 1 1 19.159 38.318 0.213 15.88 6 53.0 338.3 19 1 0 -2 19.754 39.508 0.219 14.84 6 3.4 1.3 20 1 0 2 19.754 39.508 0.219 14.84 6 3.2 1.1 21 3 0 -1 21.233 42.466 0.235 12.63 6 23.6 53.3 22 3 0 1 21.233 42.466 0.235 12.63 6 23.3 52.1 23 1 1 -2 21.781 43.562 0.241 11.93 6 27.6 69.1 24 1 1 2 21.781 43.562 0.241 11.93 6 27.6 68.9 25 2 2 0 22.031 44.062 0.243 11.63 6 12.2 13.0 26 2 0 -2 22.739 45.478 0.251 10.82 6 20.1 33.1 27 2 0 2 22.739 45.478 0.251 10.82 6 20.1 33.1 28 1 3 0 22.981 45.962 0.253 10.57 6 6.1 3.0 29 3 1 0 22.981 45.962 0.253 10.57 6 23.2 43.1 30 2 2 -1 24.069 48.139 0.265 9.52 6 22.4 36.2 31 2 2 1 24.069 48.139 0.265 9.52 6 22.2 35.7 32 1 3 -1 24.959 49.918 0.274 8.76 6 40.9 111.3 33 1 3 1 24.959 49.918 0.274 8.76 6 41.2 113.0 34 3 1 -1 24.959 49.918 0.274 8.76 6 27.7 51.0 35 3 1 1 24.959 49.918 0.274 8.76 6 27.7 50.9 36 1 2 -2 25.445 50.889 0.279 8.39 6 14.4 13.1 37 1 2 2 25.445 50.889 0.279 8.39 6 14.6 13.7 38 2 1 -2 25.445 50.889 0.279 8.39 6 132.7 1121.8 39 2 1 2 25.445 50.889 0.279 8.39 6 132.8 1122.1 40 4 0 0 25.667 51.334 0.281 8.22 6 32.1 64.2 41 3 0 -2 27.137 54.273 0.296 7.24 6 57.8 183.7 42 3 0 2 27.137 54.273 0.296 7.24 6 57.8 183.9 43 4 0 -1 27.502 55.004 0.3 7.03 6 57.3 175.3 44 4 0 1 27.502 55.004 0.3 7.03 6 57.2 174.8 45 2 3 0 28.164 56.329 0.306 6.66 6 52.8 140.9 46 3 2 0 28.164 56.329 0.306 6.66 6 31.7 50.7 47 0 0 3 28.702 57.404 0.312 6.38 2 0.9 0.0 48 1 0 -3 29.493 58.985 0.32 6.0 6 34.2 53.3 49 1 0 3 29.493 58.985 0.32 6.0 6 35.3 56.7 50 2 2 -2 29.549 59.098 0.32 5.97 6 24.0 26.1 51 2 2 2 29.549 59.098 0.32 5.97 6 23.9 26.0 52 1 4 0 29.751 59.501 0.322 5.88 6 153.9 1057.2 53 4 1 0 29.751 59.501 0.322 5.88 6 43.9 86.0 54 2 3 -1 29.895 59.79 0.324 5.82 6 9.9 4.4 55 2 3 1 29.895 59.79 0.324 5.82 6 7.8 2.7 56 3 2 -1 29.895 59.79 0.324 5.82 6 74.9 248.1 57 3 2 1 29.895 59.79 0.324 5.82 6 74.4 244.6 58 1 3 -2 30.326 60.652 0.328 5.64 6 3.7 0.6 59 1 3 2 30.326 60.652 0.328 5.64 6 3.1 0.4 60 3 1 -2 30.326 60.652 0.328 5.64 6 14.9 9.6 61 3 1 2 30.326 60.652 0.328 5.64 6 14.9 9.6 62 1 1 -3 31.036 62.072 0.335 5.35 6 49.0 97.4 63 1 1 3 31.036 62.072 0.335 5.35 6 48.5 95.7 64 1 4 -1 31.427 62.853 0.338 5.21 6 2.0 0.2 65 1 4 1 31.427 62.853 0.338 5.21 6 2.3 0.2 66 4 1 -1 31.427 62.853 0.338 5.21 6 27.2 29.3 67 4 1 1 31.427 62.853 0.338 5.21 6 27.6 30.2 68 2 0 -3 31.791 63.583 0.342 5.08 6 39.6 60.3 69 2 0 3 31.791 63.583 0.342 5.08 6 39.7 60.7 70 4 0 -2 32.59 65.18 0.35 4.81 6 14.1 7.2 71 4 0 2 32.59 65.18 0.35 4.81 6 14.3 7.4 72 5 0 0 32.781 65.561 0.351 4.75 6 14.3 7.4 73 1 2 -3 34.002 68.003 0.363 4.4 6 49.7 82.6 74 1 2 3 34.002 68.003 0.363 4.4 6 50.0 83.5 75 2 1 -3 34.002 68.003 0.363 4.4 6 50.4 84.7 76 2 1 3 34.002 68.003 0.363 4.4 6 50.8 86.1 77 3 3 0 34.24 68.481 0.365 4.33 6 14.6 7.0 78 5 0 -1 34.374 68.748 0.366 4.3 6 12.1 4.7 79 5 0 1 34.374 68.748 0.366 4.3 6 11.5 4.3 80 2 3 -2 34.774 69.549 0.37 4.2 6 29.5 27.8 81 2 3 2 34.774 69.549 0.37 4.2 6 29.9 28.4 82 3 2 -2 34.774 69.549 0.37 4.2 6 7.7 1.9 83 3 2 2 34.774 69.549 0.37 4.2 6 7.9 2.0 84 2 4 0 34.959 69.918 0.372 4.15 6 42.1 55.9 85 4 2 0 34.959 69.918 0.372 4.15 6 55.8 98.2 86 3 0 -3 35.437 70.874 0.376 4.04 6 15.5 7.3 87 3 0 3 35.437 70.874 0.376 4.04 6 15.3 7.2 88 3 3 -1 35.803 71.605 0.38 3.96 6 47.4 67.5 89 3 3 1 35.803 71.605 0.38 3.96 6 47.9 69.0 90 1 4 -2 36.196 72.392 0.383 3.88 6 68.2 136.9 91 1 4 2 36.196 72.392 0.383 3.88 6 68.2 137.0 92 4 1 -2 36.196 72.392 0.383 3.88 6 39.3 45.5 93 4 1 2 36.196 72.392 0.383 3.88 6 39.3 45.4 94 2 4 -1 36.508 73.016 0.386 3.81 6 18.8 10.2 95 2 4 1 36.508 73.016 0.386 3.81 6 18.9 10.4 96 4 2 -1 36.508 73.016 0.386 3.81 6 25.6 18.9 97 4 2 1 36.508 73.016 0.386 3.81 6 26.5 20.3 98 1 5 0 37.078 74.157 0.391 3.71 6 1.0 0.0 99 5 1 0 37.078 74.157 0.391 3.71 6 47.6 63.8 100 2 2 -3 37.545 75.09 0.396 3.62 6 8.8 2.1 101 2 2 3 37.545 75.09 0.396 3.62 6 8.5 2.0 102 1 3 -3 38.238 76.476 0.402 3.51 6 36.7 35.8 103 1 3 3 38.238 76.476 0.402 3.51 6 37.7 37.8 104 3 1 -3 38.238 76.476 0.402 3.51 6 9.9 2.6 105 3 1 3 38.238 76.476 0.402 3.51 6 9.8 2.6 106 1 5 -1 38.594 77.188 0.405 3.45 6 29.7 23.0 107 1 5 1 38.594 77.188 0.405 3.45 6 29.5 22.7 108 5 1 -1 38.594 77.188 0.405 3.45 6 24.8 16.1 109 5 1 1 38.594 77.188 0.405 3.45 6 25.5 17.0 110 5 0 -2 38.977 77.954 0.408 3.39 6 11.8 3.6 111 5 0 2 38.977 77.954 0.408 3.39 6 11.4 3.4 112 0 0 4 39.817 79.634 0.416 3.28 2 112.7 105.3 113 4 0 -3 40.295 80.59 0.42 3.22 6 47.7 55.7 114 4 0 3 40.295 80.59 0.42 3.22 6 48.8 58.2 115 3 3 -2 40.344 80.689 0.42 3.21 6 21.8 11.6 116 3 3 2 40.344 80.689 0.42 3.21 6 22.6 12.4 117 1 0 -4 40.499 80.997 0.422 3.19 6 12.4 3.7 118 1 0 4 40.499 80.997 0.422 3.19 6 12.1 3.5 119 6 0 0 40.52 81.04 0.422 3.19 6 25.5 15.7 120 2 4 -2 41.024 82.048 0.426 3.14 6 26.9 17.2 121 2 4 2 41.024 82.048 0.426 3.14 6 26.6 16.8 122 4 2 -2 41.024 82.048 0.426 3.14 6 78.3 145.8 123 4 2 2 41.024 82.048 0.426 3.14 6 78.3 145.8 124 3 4 0 41.199 82.397 0.428 3.12 6 4.8 0.5 125 4 3 0 41.199 82.397 0.428 3.12 6 3.8 0.3 126 1 1 -4 41.855 83.709 0.433 3.05 6 27.1 17.1 127 1 1 4 41.855 83.709 0.433 3.05 6 27.0 16.9 128 6 0 -1 42.001 84.002 0.434 3.04 6 41.6 39.9 129 6 0 1 42.001 84.002 0.434 3.04 6 41.8 40.3 130 2 3 -3 42.328 84.656 0.437 3.01 6 18.8 8.1 131 2 3 3 42.328 84.656 0.437 3.01 6 17.6 7.1 132 3 2 -3 42.328 84.656 0.437 3.01 6 67.3 103.3 133 3 2 3 42.328 84.656 0.437 3.01 6 67.1 102.7 134 2 0 -4 42.53 85.059 0.439 2.99 6 10.9 2.7 135 2 0 4 42.53 85.059 0.439 2.99 6 11.2 2.8 136 2 5 0 42.551 85.101 0.439 2.99 6 21.8 10.8 137 5 2 0 42.551 85.101 0.439 2.99 6 26.8 16.3 138 3 4 -1 42.676 85.351 0.44 2.98 6 36.4 30.0 139 3 4 1 42.676 85.351 0.44 2.98 6 36.5 30.2 140 4 3 -1 42.676 85.351 0.44 2.98 6 11.7 3.1 141 4 3 1 42.676 85.351 0.44 2.98 6 12.1 3.3 142 1 5 -2 43.051 86.101 0.443 2.95 6 3.7 0.3 143 1 5 2 43.051 86.101 0.443 2.95 6 3.7 0.3 144 5 1 -2 43.051 86.101 0.443 2.95 6 48.7 53.1 145 5 1 2 43.051 86.101 0.443 2.95 6 48.6 52.9 146 1 4 -3 43.675 87.35 0.448 2.91 6 1.7 0.1 147 1 4 3 43.675 87.35 0.448 2.91 6 1.3 0.0 148 4 1 -3 43.675 87.35 0.448 2.91 6 26.2 15.1 149 4 1 3 43.675 87.35 0.448 2.91 6 26.4 15.4 150 2 5 -1 44.022 88.043 0.451 2.88 6 58.2 74.1 151 2 5 1 44.022 88.043 0.451 2.88 6 58.0 73.5 152 5 2 -1 44.022 88.043 0.451 2.88 6 10.8 2.5 153 5 2 1 44.022 88.043 0.451 2.88 6 10.7 2.5 154 1 2 -4 44.548 89.096 0.455 2.85 6 14.2 4.4 155 1 2 4 44.548 89.096 0.455 2.85 6 14.5 4.6 156 2 1 -4 44.548 89.096 0.455 2.85 6 68.5 101.5 157 2 1 4 44.548 89.096 0.455 2.85 6 68.4 101.2 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 1 1 0 10.81 21.62 4.10695 499.2 21.1 21.2 5.6 2 1 0 1 11.144 22.287 3.98554 510.6 21.6 21.7 5.6 3 2 0 0 12.508 25.015 3.55672 46.8 2.0 2.0 5.6 4 1 1 1 14.276 28.551 3.12379 2366.4 100.0 100.0 5.6 5 2 0 1 15.623 31.247 2.86016 1635.3 69.1 68.9 5.6 6 2 1 0 16.648 33.297 2.68863 1277.4 54.0 53.8 5.6 7 0 0 2 18.673 37.346 2.40585 415.6 17.6 17.4 5.7 8 3 0 0 18.957 37.914 2.37115 338.1 14.3 14.2 5.7 9 1 2 1 19.159 38.318 2.34708 1827.3 77.2 76.6 5.7 10 3 0 1 21.233 42.466 2.12692 105.4 4.5 4.4 5.7 11 1 1 2 21.781 43.562 2.07589 138.0 5.8 5.8 5.7 12 2 0 2 22.739 45.478 1.99277 66.3 2.8 2.8 5.7 13 3 1 0 22.981 45.962 1.97292 46.1 1.9 1.9 5.7 14 2 2 1 24.069 48.139 1.88867 71.9 3.0 3.0 5.7 15 1 3 1 24.959 49.918 1.82543 326.2 13.8 13.5 5.7 16 2 1 2 25.445 50.889 1.79286 2270.7 96.0 93.8 5.8 17 4 0 0 25.667 51.334 1.77836 64.2 2.7 2.7 5.8 18 3 0 2 27.137 54.273 1.68879 367.6 15.5 15.1 5.8 19 4 0 1 27.502 55.004 1.66808 350.1 14.8 14.4 5.8 20 2 3 0 28.164 56.329 1.63194 191.6 8.1 7.9 5.8 21 1 0 3 29.493 58.985 1.56462 110.0 4.6 4.5 5.8 22 2 2 2 29.549 59.098 1.5619 52.1 2.2 2.1 5.8 23 1 4 0 29.751 59.501 1.55228 1143.2 48.3 46.7 5.8 24 3 2 1 29.895 59.79 1.54547 499.8 21.1 20.4 5.8 25 1 1 3 31.036 62.072 1.49401 193.1 8.2 7.9 5.8 26 4 1 1 31.427 62.853 1.47731 59.4 2.5 2.4 5.9 27 2 0 3 31.791 63.583 1.46211 121.0 5.1 4.9 5.9 28 2 1 3 34.002 68.003 1.37743 336.9 14.2 13.6 5.9 29 2 3 2 34.774 69.549 1.35055 60.1 2.5 2.4 5.9 30 4 2 0 34.959 69.918 1.34431 154.1 6.5 6.2 5.9 31 3 3 1 35.803 71.605 1.31673 136.4 5.8 5.5 5.9 32 1 4 2 36.196 72.392 1.30435 364.9 15.4 14.6 5.9 33 4 2 1 36.508 73.016 1.29473 59.8 2.5 2.4 6.0 34 5 1 0 37.078 74.157 1.27761 63.8 2.7 2.5 6.0 35 1 3 3 38.238 76.476 1.24453 78.7 3.3 3.1 6.0 36 1 5 1 38.594 77.188 1.23483 78.8 3.3 3.1 6.0 37 0 0 4 39.817 79.634 1.20292 105.3 4.4 4.1 6.0 38 4 0 3 40.295 80.59 1.19105 113.8 4.8 4.5 6.1 39 3 3 2 40.344 80.689 1.18984 24.1 1.0 0.9 6.1 40 4 2 2 41.024 82.048 1.17354 325.6 13.8 12.8 6.1 41 1 1 4 41.855 83.709 1.15442 34.0 1.4 1.3 6.1 42 6 0 1 42.001 84.002 1.15115 80.2 3.4 3.1 6.1 43 3 2 3 42.328 84.656 1.14391 221.2 9.3 8.6 6.1 44 5 2 0 42.551 85.101 1.13906 32.6 1.4 1.3 6.1 45 3 4 1 42.676 85.351 1.13636 66.6 2.8 2.6 6.1 46 5 1 2 43.051 86.101 1.12838 106.0 4.5 4.1 6.1 47 4 1 3 43.675 87.35 1.11543 30.5 1.3 1.2 6.2 48 2 5 1 44.022 88.043 1.10843 152.6 6.4 5.9 6.2 49 2 1 4 44.548 89.096 1.09803 211.6 8.9 8.1 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) |