Marsturite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R141122 Nagashima M, Armbruster T, Kolitsch U, Pettke T American Mineralogist 99 (2014) 1462-1470 The relation between Li <-> Na substitution and hydrogen bonding in five-periodic single-chain silicates nambulite and marsturite: A single-crystal X-ray study Locality: Molinello mine, Liguria, Italy _database_code_amcsd 0020225 CELL PARAMETERS: 7.6440 11.7890 6.6840 92.390 94.080 105.640 SPACE GROUP: P-1 ATOM X Y Z OCCUPANCY ISO(B) Na 0.67530 0.14660 0.37100 0.938 2.361 Li 0.67530 0.14660 0.37100 0.062 2.361 Mn 0.59347 0.64999 0.06289 1.000 1.437 Mn 0.80504 0.94011 0.12446 0.851 1.540 Ca 0.80504 0.94011 0.12446 0.149 1.540 Mn 0.03951 0.23533 0.17309 0.820 1.382 Fe 0.03951 0.23533 0.17309 0.110 1.382 Mg 0.03951 0.23533 0.17309 0.070 1.382 Ca 0.23215 0.52332 0.27776 0.763 1.855 Mn 0.23215 0.52332 0.27776 0.237 1.855 Si 0.26700 0.05745 0.35570 1.000 1.461 Si 0.45770 0.32818 0.42513 1.000 1.255 Si 0.80561 0.45012 0.21690 1.000 1.184 Si -0.00550 0.72249 0.30730 1.000 1.295 Si 0.34147 0.85220 0.12200 1.000 1.311 O 0.18080 0.00620 0.55890 1.000 1.879 O 0.11690 0.06510 0.18140 1.000 1.650 O 0.41760 0.18310 0.42640 1.000 1.603 O 0.32300 0.35250 0.24910 1.000 1.390 O 0.53990 0.61240 0.35920 1.000 1.658 O 0.67710 0.37310 0.37760 1.000 1.563 O 0.95900 0.39090 0.16550 1.000 1.824 O 0.67630 0.47070 0.03290 1.000 1.358 O 0.92260 0.57810 0.33860 1.000 1.745 O 0.87410 0.76360 0.13490 1.000 1.421 O -0.00690 0.20800 0.48100 1.000 1.674 O 0.20600 0.74400 0.24110 1.000 1.642 O 0.52600 0.82140 0.07840 1.000 1.769 O 0.77070 0.11880 0.07130 1.000 1.571 O 0.38870 0.97070 0.28390 1.000 1.705 H 0.09300 -0.07400 0.53600 1.000 3.948 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 6 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 8.837846517 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 7.80 1.51 11.3297 0 1 0 12.07 2.18 7.3339 1 0 0 12.46 20.42 7.1068 -1 1 0 13.31 18.47 6.6537 0 0 1 17.21 2.24 5.1523 -1 0 1 17.86 1.51 4.9654 -1 1 1 18.66 10.53 4.7557 1 -1 1 21.59 4.81 4.1159 -1 2 1 22.30 1.23 3.9866 1 2 0 23.36 3.93 3.8081 -1 3 0 23.37 3.89 3.8071 -2 1 0 25.06 8.68 3.5534 -2 2 0 26.17 1.35 3.4052 -2 1 1 26.73 5.09 3.3345 -2 0 1 26.75 2.29 3.3331 1 -3 1 26.80 7.11 3.3268 0 0 2 27.54 3.38 3.2389 2 1 0 27.77 2.65 3.2122 2 -1 1 28.44 14.82 3.1387 0 1 2 28.50 40.13 3.1323 -1 0 2 28.93 5.46 3.0863 -2 3 0 28.99 26.55 3.0796 2 -2 1 29.14 5.85 3.0643 -1 1 2 29.41 1.78 3.0365 1 3 0 30.03 25.74 2.9757 -1 -1 2 30.15 51.46 2.9642 1 -1 2 30.28 13.77 2.9516 0 -2 2 30.44 1.60 2.9366 1 0 2 30.57 100.00 2.9247 -1 4 0 31.92 2.24 2.8035 1 -2 2 32.05 1.50 2.7925 0 2 2 32.22 1.49 2.7783 2 -3 1 32.51 89.53 2.7539 2 2 0 32.75 5.32 2.7348 1 1 2 33.07 1.19 2.7088 1 -4 1 33.59 1.76 2.6678 0 -4 1 33.86 17.96 2.6471 -1 4 1 34.03 6.57 2.6346 -2 -2 1 34.58 25.12 2.5935 -2 1 2 34.83 2.07 2.5761 -2 0 2 35.38 8.88 2.5370 -3 1 0 35.80 24.38 2.5079 -3 2 0 36.18 1.08 2.4827 -2 2 2 36.48 2.18 2.4631 2 2 1 36.73 19.80 2.4469 1 2 2 37.13 3.53 2.4214 0 3 2 37.84 2.78 2.3778 2 -2 2 37.98 2.03 2.3689 -3 3 0 38.05 1.33 2.3652 2 0 2 38.37 2.82 2.3460 -1 -3 2 38.62 1.09 2.3314 2 3 0 38.93 1.65 2.3137 3 -1 1 39.79 11.78 2.2653 3 1 0 40.26 1.07 2.2401 2 -3 2 40.49 1.68 2.2280 -2 -2 2 40.50 15.31 2.2275 0 -4 2 40.59 1.08 2.2228 1 4 1 40.68 17.69 2.2178 -2 5 0 40.97 3.18 2.2031 0 -1 3 41.27 1.46 2.1877 0 -5 1 41.52 24.48 2.1752 -1 0 3 41.68 4.82 2.1669 -3 4 0 41.76 1.25 2.1632 -1 4 2 42.00 1.60 2.1510 0 1 3 42.15 1.01 2.1437 -1 1 3 42.26 2.48 2.1387 2 3 1 42.84 2.20 2.1112 0 -2 3 42.85 13.01 2.1105 2 -5 1 43.36 17.33 2.0867 3 1 1 43.89 4.79 2.0628 -3 2 2 45.94 3.82 1.9754 -2 1 3 47.07 5.14 1.9306 0 -5 2 48.05 1.32 1.8934 -4 1 0 48.11 1.20 1.8915 3 -3 2 48.19 1.31 1.8885 1 4 2 48.20 5.36 1.8878 -1 5 2 48.77 2.86 1.8672 1 2 3 48.93 1.40 1.8616 0 3 3 48.93 3.68 1.8615 -4 3 0 49.14 2.15 1.8542 2 -5 2 49.57 1.12 1.8389 -3 4 2 49.73 1.05 1.8335 4 0 0 49.82 3.40 1.8304 2 3 2 50.00 3.34 1.8241 -3 -2 2 50.12 1.62 1.8199 0 5 2 50.15 1.75 1.8191 -4 3 1 50.16 3.25 1.8186 -2 3 3 50.81 3.77 1.7971 3 1 2 50.92 1.32 1.7933 3 -4 2 51.23 2.60 1.7830 -2 -4 2 51.73 2.89 1.7673 4 -3 1 52.12 2.86 1.7549 2 1 3 52.92 2.80 1.7301 4 0 1 53.30 1.30 1.7189 -4 -1 1 53.30 24.38 1.7187 1 6 0 54.17 5.56 1.6933 -2 4 3 54.22 11.07 1.6916 -3 5 2 54.46 6.77 1.6847 3 -6 1 54.76 5.88 1.6763 -3 -3 2 55.08 2.13 1.6673 -4 0 2 55.15 1.80 1.6653 -4 5 0 55.22 1.45 1.6634 0 0 4 55.31 12.41 1.6610 0 -1 4 55.85 5.02 1.6461 1 -5 3 56.32 5.92 1.6336 1 6 1 56.68 1.86 1.6241 0 -2 4 56.89 1.57 1.6185 0 7 0 57.60 9.33 1.6002 -4 -1 2 57.64 3.95 1.5993 0 6 2 57.76 1.13 1.5961 0 -7 1 58.20 5.46 1.5852 3 -3 3 58.25 2.13 1.5839 1 -2 4 58.33 3.48 1.5819 -3 -2 3 59.08 1.97 1.5635 -2 1 4 59.63 6.66 1.5506 4 0 2 59.85 1.33 1.5453 -3 6 2 59.94 1.89 1.5431 -4 6 0 59.99 4.90 1.5421 3 -6 2 61.24 2.10 1.5136 -1 3 4 61.27 1.55 1.5130 -4 -2 2 61.40 2.54 1.5100 -4 6 1 61.49 1.03 1.5081 -5 1 0 62.07 1.83 1.4953 -4 2 3 62.17 1.86 1.4931 0 -7 2 62.76 2.42 1.4806 2 5 2 63.07 6.43 1.4740 -3 5 3 63.13 2.77 1.4726 -1 7 2 63.42 1.73 1.4668 5 0 0 63.63 1.28 1.4623 -2 8 0 63.80 1.34 1.4589 -5 0 1 64.67 1.13 1.4413 -3 1 4 65.07 2.08 1.4335 -3 0 4 65.15 2.71 1.4319 -4 -1 3 65.32 4.12 1.4286 -2 -6 2 65.41 10.83 1.4268 5 -4 1 65.43 12.93 1.4263 2 1 4 65.48 1.03 1.4255 -5 2 2 65.76 2.22 1.4201 3 4 2 65.82 2.73 1.4190 -2 8 1 65.85 1.43 1.4183 -2 -3 4 66.18 1.58 1.4121 -5 3 2 66.48 1.03 1.4065 5 1 0 67.05 2.41 1.3958 -3 -5 2 67.11 1.55 1.3948 0 6 3 67.71 7.90 1.3838 1 -5 4 68.10 1.77 1.3769 4 4 0 68.65 1.29 1.3672 1 -8 2 69.96 1.42 1.3448 2 -7 3 70.33 1.34 1.3386 -2 -4 4 70.58 3.06 1.3345 3 -3 4 70.99 1.43 1.3277 1 7 2 71.17 3.33 1.3248 5 -4 2 71.25 1.24 1.3235 -2 8 2 71.25 1.11 1.3235 3 0 4 71.64 1.10 1.3173 -4 -4 2 72.07 2.50 1.3104 -1 7 3 73.41 1.51 1.2899 -2 -7 2 73.47 3.77 1.2889 -5 3 3 73.61 1.26 1.2869 -1 -7 3 75.02 1.78 1.2660 4 5 0 75.10 1.28 1.2650 2 -6 4 75.28 1.19 1.2624 -6 3 1 76.45 2.48 1.2459 -6 4 1 77.23 4.39 1.2353 1 5 4 78.87 1.14 1.2137 5 3 1 80.85 1.40 1.1889 4 -4 4 83.54 1.62 1.1573 -1 -7 4 85.76 1.15 1.1330 0 10 0 88.82 1.52 1.1017 3 8 0 88.99 1.45 1.1000 6 2 1 89.44 2.74 1.0957 4 -10 1 89.56 1.03 1.0944 -1 -2 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.