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Beryl |
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Gatta G D, Nestola F, Bromiley G D, Mattauch S |
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American Mineralogist 91 (2006) 29-34 |
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The real topological configuration of the extra-framework content in |
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alkali-poor beryl: a multi-methodological study |
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Locality: Shengus, Haramosh Mts, Gilgit, Northern Areas, Pakistan |
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_database_code_amcsd 0003994 |
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9.2099 9.2099 9.1894 90 90 120 P6/mcc |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al 2/3 1/3 .25 .0029 .0018 .0018 .0052 .0009 0 0 |
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Be .5 0 .25 .0057 .0065 .0039 .0059 .0019 0 0 |
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Si .3870 .1157 0 .0032 .0035 .0029 .0042 .0023 0 0 |
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O1 .3096 .2361 0 .0079 .0075 .0074 .0119 .0059 0 0 |
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O2 .4987 .1454 .1452 .0056 .0064 .0046 .0056 .0027 -.0031 -.0016 |
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Ow 0 0 .25 .34 .071 |
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H -.0287 -.0709 .3327 .056 .04 |
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Topaz |
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Diego Gatta G, Nestola F, Bromiley G D, Loose A |
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American Mineralogist 91 (2006) 1839-1846 |
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New insight into crystal chemistry of topaz: a multi-methodological study |
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Locality: Ouro Preto, Minas Gerias, Brazil |
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Sample: X-ray refinement at T = 298 K |
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Note: x(F4) corrected |
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_database_code_amcsd 0004243 |
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4.6601 8.8260 8.3778 90 90 90 Pbnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al .9053 .13131 .0816 .0039 .0034 .0040 .00436 .00008 -.00010 .00008 |
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Si .39976 .94088 .25 .0033 .0027 .0036 .0038 .0001 0 0 |
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O1 .7064 .0311 .25 .005 .0041 .0054 .0054 .0017 0 0 |
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O2 .4516 .7564 .25 .0049 .0059 .0037 .0050 .0009 0 0 |
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O3 .2114 .98979 .09284 .0047 .0046 .0047 .0047 .0007 -.0011 -.0003 |
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F4 .5982 .25263 .05988 .0083 .0075 .0084 .0089 -.0023 .0005 .0013 |
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Topaz |
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Diego Gatta G, Nestola F, Bromiley G D, Loose A |
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American Mineralogist 91 (2006) 1839-1846 |
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New insight into crystal chemistry of topaz: a multi-methodological study |
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Locality: Ouro Preto, Minas Gerias, Brazil |
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Sample: Neutron refinement at T = 298 K |
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_database_code_amcsd 0004244 |
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4.667 8.834 8.395 90 90 90 Pbnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al .9051 .13123 .0817 .0037 .0037 .0026 .0048 .0002 -.00001 .0002 |
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Si .3996 .94088 .25 .0030 .0026 .0020 .0045 .0003 0 0 |
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O1 .7059 .03129 .25 .0045 .0038 .0041 .0054 -.0011 0 0 |
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O2 .4529 .75627 .25 .0046 .0055 .0026 .0057 .0008 0 0 |
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O3 .2114 .98961 .09270 .0045 .0043 .0037 .0054 .0008 -.0011 -.0002 |
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F4 .5976 .25265 .05971 .78 .0067 .0060 .0056 .0084 .0022 -.0008 .0010 |
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O4 .5976 .25265 .05971 .22 .0067 .0060 .0056 .0084 .0022 -.0008 .0010 |
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H4 .495 .252 .1629 .22 .037 .041 .049 .019 .026 .015 .014 |
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Topaz |
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Diego Gatta G, Nestola F, Bromiley G D, Loose A |
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American Mineralogist 91 (2006) 1839-1846 |
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New insight into crystal chemistry of topaz: a multi-methodological study |
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Locality: Ouro Preto, Minas Gerias, Brazil |
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Sample: Neutron refinement at T = 10 K |
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_database_code_amcsd 0004245 |
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4.657 8.838 8.426 90 90 90 Pbnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al .9056 .1313 .0817 .0029 .0028 .0013 .00472 .0003 -.0005 .0006 |
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Si .3996 .9409 .25 .0027 .0018 .0011 .0052 .0003 0 0 |
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O1 .7069 .0312 .25 .0038 .0039 .0026 .0050 -.0004 0 0 |
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O2 .4528 .7562 .25 .0039 .0042 .0014 .0062 .0012 0 0 |
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O3 .2117 .9899 .0926 .0037 .0031 .0020 .0061 .0006 -.0006 .0001 |
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F4 .5973 .2525 .05992 .79 .0047 .0040 .0028 .0072 .0008 -.0003 -.0001 |
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O4 .5973 .2525 .05992 .21 .0047 .0040 .0028 .0072 .0008 -.0003 -.0001 |
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H4 .492 .251 .1637 .21 .025 .027 .027 .022 .010 .015 .008 |
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Hedenbergite |
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Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K |
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Physics and Chemistry of Minerals 32 (2005) 552-563 |
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Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) |
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solid solution series by X-ray single crystal diffraction |
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Sample: hd10hk1a |
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_database_code_amcsd 0008998 |
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9.8672 9.0469 5.2584 90 104.794 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM2 0 .30034 .25 .01223 .01026 .00927 0 .00011 0 |
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FeM1 0 .90742 .25 .00847 .00832 .00774 0 .00122 0 |
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Si .28782 .09250 .23271 .00685 .00779 .00650 -.00032 .00137 -.00033 |
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O1 .11941 .09020 .15227 .00705 .01168 .00877 .00003 .00115 .00003 |
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O2 .36288 .24625 .32396 .01347 .00860 .01159 -.00281 .00259 -.00104 |
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O3 .35027 .01981 .99298 .00967 .01276 .00794 -.00055 .00247 -.00260 |
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Hedenbergite |
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Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K |
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Physics and Chemistry of Minerals 32 (2005) 552-563 |
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Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) |
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solid solution series by X-ray single crystal diffraction |
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Sample: hd8b41a |
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_database_code_amcsd 0008999 |
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9.8605 9.0304 5.2690 90 105.138 90 C2/c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM2 0 .30041 .25 .01256 .00984 .00939 0 .00040 0 |
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ZnM1 0 .90678 .25 .21074 .00829 .00837 .00765 0 .00148 0 |
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FeM1 0 .90678 .25 .78926 .00829 .00837 .00765 0 .00148 0 |
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Si .28740 .09254 .23154 .00657 .00760 .00657 -.00015 .00162 -.00036 |
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O1 .11852 .08959 .14970 .00735 .01107 .00897 .00040 .00174 .00039 |
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O2 .36186 .24688 .32321 .01315 .00954 .01101 -.00279 .00283 -.00104 |
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O3 .35024 .01947 .99333 .00877 .01272 .00868 -.00057 .00221 -.00315 |
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Hedenbergite |
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Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K |
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Physics and Chemistry of Minerals 32 (2005) 552-563 |
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Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) |
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solid solution series by X-ray single crystal diffraction |
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Sample: hd7gb21 |
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_database_code_amcsd 0009000 |
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9.8502 9.0294 5.2584 90 105.052 90 C2/c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM2 0 .30011 .25 .01081 .00853 .00734 0 .00030 0 |
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ZnM1 0 .90676 .25 .16518 .00639 .00583 .00560 0 .00091 0 |
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FeM1 0 .90676 .25 .83482 .00639 .00583 .00560 0 .00091 0 |
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Si .28753 .09231 .23216 .00491 .00557 .00458 -.00008 .00112 -.00025 |
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O1 .11884 .08931 .15016 .00525 .00945 .00728 .00004 .00105 -.00025 |
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O2 .36196 .24713 .32272 .01248 .00605 .00941 -.00279 .00220 -.00102 |
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O3 .34997 .01949 .99382 .00723 .01045 .00649 -.00076 .00271 -.00356 |
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Hedenbergite |
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Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K |
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Physics and Chemistry of Minerals 32 (2005) 552-563 |
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Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) |
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solid solution series by X-ray single crystal diffraction |
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Sample: hd4gb31 |
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_database_code_amcsd 0009001 |
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9.8447 9.0175 5.2614 90 105.342 90 C2/c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM2 0 .30028 .25 .01205 .00861 .00856 0 .00059 0 |
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ZnM1 0 .90626 .25 .49610 .00813 .00739 .00706 0 .00185 0 |
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FeM1 0 .90626 .25 .50380 .00813 .00739 .00706 0 .00185 0 |
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Si .28698 .09254 .23096 .00656 .00648 .00619 .00009 .00202 -.00020 |
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O1 .11790 .08924 .14787 .00669 .00933 .00838 -.00003 .00173 .00045 |
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O2 .36135 .24721 .32224 .01223 .00699 .01064 -.00297 .00273 -.00072 |
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O3 .35023 .01935 .99344 .00865 .01046 .00805 -.00060 .00340 -.00263 |
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| Download AMC data (View Text File)
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Hedenbergite |
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Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K |
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Physics and Chemistry of Minerals 32 (2005) 552-563 |
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Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) |
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solid solution series by X-ray single crystal diffraction |
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Sample: hd3gb31 |
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_database_code_amcsd 0009002 |
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9.8369 9.0043 5.2605 90 105.435 90 C2/c |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM2 0 .30010 .25 .01122 .00797 .00753 0 .00041 0 |
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ZnM1 0 .90608 .25 .58678 .00730 .00733 .00576 0 .00151 0 |
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FeM1 0 .90608 .25 .41322 .00730 .00733 .00576 0 .00151 0 |
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Si .28691 .09250 .23055 .00538 .00571 .00495 .00023 .00159 .00012 |
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O1 .11724 .08901 .14690 .00572 .00965 .00709 .00013 .00170 .00054 |
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O2 .36128 .24775 .32200 .01158 .00780 .00866 -.00230 .00245 -.00102 |
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O3 .35015 .01897 .99320 .00789 .01024 .00663 -.00008 .00306 -.00253 |
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| Download AMC data (View Text File)
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Petedunnite |
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Heuer M, Huber A L, Bromiley G D, Fehr K T, Bente K |
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Physics and Chemistry of Minerals 32 (2005) 552-563 |
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Characterization of synthetic hedenbergite (CaFeSi2O6)-petedunnite (CaZnSi2O6) |
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solid solution series by X-ray single crystal diffraction |
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Sample: pd9_1b |
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_database_code_amcsd 0009003 |
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9.8243 8.9939 5.2608 90 105.794 90 C2/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaM2 0 .30002 .25 .01122 .00946 .00867 0 -.00002 0 |
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ZnM1 0 .90578 .25 .00806 .00874 .00762 0 .00132 0 |
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Si .28641 .09253 .22926 .00549 .00702 .00656 -.00003 .00125 -.00019 |
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O1 .11631 .08909 .14432 .00532 .00993 .00717 .00041 .00029 .00105 |
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O2 .36023 .24824 .32158 .01013 .00828 .01002 -.00251 .00135 -.00069 |
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O3 .34991 .01895 .99359 .00762 .01077 .00798 -.00052 .00173 -.00215 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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