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Cryolite |
 |
Hawthorne F C, Ferguson R B |
 |
The Canadian Mineralogist 13 (1975) 377-382 |
|
Refinement of the crystal structure of cryolite |
|
_database_code_amcsd 0005118 |
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5.4024 5.5959 7.7564 90 90.278 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .00558 .00521 .00286 0 .00002 0 |
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Na1 0 0 .5 .00919 .00855 .00448 0 -.00025 0 |
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Na2 .5133 -.0519 .2474 .01234 .01114 .00758 -.00175 .00002 .00015 |
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F1 .1026 .0455 .2194 .01306 .01275 .00339 .00036 -.00162 -.00077 |
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F2 -.2732 .1737 .0462 .00935 .01091 .00647 .00438 .00177 .00083 |
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F3 .1634 .2690 -.0630 .01139 .00847 .00737 -.00335 -.00063 .00239 |
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| Download AMC data (View Text File)
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Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
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Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
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fluoride perovskite: high temperature single crystal X-ray |
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diffraction study and symmetry analysis of the transition mechanism |
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Sample: T = 295 K |
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_database_code_amcsd 0007739 |
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5.4139 5.6012 7.7769 90 90.183 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .01234 .01058 .00980 .00007 .00043 -.00006 |
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Na1 0 0 .5 .01907 .01714 .01560 -.00279 -.00015 .00219 |
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Na2 -.0121 .4492 .2526 .02640 .02251 .02763 -.00478 .00075 .00036 |
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F1 .1016 .0442 .2188 .02684 .02513 .01207 .00032 -.00368 -.00188 |
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F2 .2278 .3267 .5450 .02001 .01993 .02650 -.00912 .00377 -.00025 |
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F3 .1622 .2687 .9383 .02120 .01781 .02973 -.00597 .00077 .00602 |
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| Download AMC data (View Text File)
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Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
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Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
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fluoride perovskite: high temperature single crystal X-ray |
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diffraction study and symmetry analysis of the transition mechanism |
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Sample: T = 373 K |
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_database_code_amcsd 0007740 |
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5.4306 5.6069 7.7944 90 90.155 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .01247 .01059 .00988 .00007 .00044 -.00006 |
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Na1 0 0 .5 .01929 .01716 .01572 -.00281 -.00013 .00220 |
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Na2 -.0121 .4492 .2526 .02666 .02254 .02782 -.00480 .00078 .00036 |
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F1 .1016 .0442 .2188 .02711 .02517 .01218 .00032 -.00369 -.00189 |
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F2 .2278 .3267 .5450 .02025 .01995 .02668 -.00917 .00381 -.00025 |
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F3 .1622 .2687 .9383 .02144 .01783 .02993 -.00599 .00079 .00604 |
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| Download AMC data (View Text File)
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Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
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fluoride perovskite: high temperature single crystal X-ray |
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diffraction study and symmetry analysis of the transition mechanism |
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Sample: T = 473 K |
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_database_code_amcsd 0007741 |
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5.4544 5.6155 7.8220 90 90.118 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .01445 .01304 .01227 -.00018 .00065 -.00026 |
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Na1 0 0 .5 .02344 .02155 .01941 -.00373 -.00017 .00232 |
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Na2 -.0111 .4510 .2521 .03310 .02923 .03424 -.00608 .00130 .00122 |
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F1 .0998 .0432 .2184 .03351 .03298 .01463 .00059 -.00371 -.00283 |
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F2 .2286 .3266 .5442 .02516 .02502 .03253 -.01167 .00488 .00053 |
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F3 .1630 .2678 .9398 .02678 .02256 .03817 -.00775 .00202 .00754 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
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| |
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Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
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Sample: T = 573 K |
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_database_code_amcsd 0007742 |
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5.4766 5.6227 7.8461 90 90.089 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .01613 .01573 .01457 -.00051 -.00011 -.00040 |
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Na1 0 0 .5 .02796 .02697 .02514 -.00450 -.00108 .00241 |
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Na2 -.0096 .4542 .2519 .03989 .03667 .04245 -.00621 -.00067 .00024 |
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F1 .0967 .0418 .2182 .04174 .04682 .01739 .00146 -.00569 -.00507 |
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F2 .2299 .3264 .5433 .02909 .03345 .04014 -.01292 .00537 -.00037 |
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F3 .1640 .2680 .9413 .03321 .02779 .04851 -.01068 -.00001 .00770 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
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Sample: T = 673 K |
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_database_code_amcsd 0007743 |
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5.5022 5.6284 7.8725 90 90.055 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .01945 .01900 .01648 -.00025 .00024 -.00100 |
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Na1 0 0 .5 .03430 .03111 .02897 -.00549 -.00115 .00182 |
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Na2 -.0093 .4576 .2517 .04924 .04434 .04934 -.00780 .00013 .00104 |
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F1 .0944 .0398 .2180 .05013 .05849 .02056 .00215 -.00719 -.00530 |
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F2 .2310 .3262 .5423 .03498 .03957 .04757 -.01588 .00704 -.00164 |
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F3 .1651 .2668 .9430 .04057 .03349 .05550 -.01306 .00131 .00830 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 800 K |
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_database_code_amcsd 0007744 |
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5.5395 5.6378 7.9085 90 90.011 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .02440 .02331 .02191 .00044 -.00004 .00027 |
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Na1 0 0 .5 .04294 .04042 .03838 -.00589 -.00093 .00132 |
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Na2 -.0075 .4645 .2510 .06223 .05993 .06305 -.00725 .00058 .00153 |
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F1 .0888 .0342 .2179 .06940 .08527 .02738 .00166 -.00963 -.00789 |
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F2 .2335 .3250 .5399 .04816 .05065 .06356 -.02192 .00990 -.00340 |
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F3 .1679 .2646 .9476 .05498 .04227 .07949 -.01621 .00266 .01558 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 820 K |
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Note: beta angle has been altered in order to reproduce bond lengths |
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_database_code_amcsd 0007745 |
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5.5443 5.6391 7.9127 90 90.098 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .02405 .02436 .02194 .00052 -.00013 -.00005 |
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Na1 0 0 .5 .04382 .04116 .04030 -.00662 -.00035 .00070 |
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Na2 -.0074 .4657 .2511 .06227 .06293 .06527 -.00784 .00090 .00238 |
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F1 .0873 .0331 .2177 .07062 .09145 .02857 .00344 -.00926 -.00786 |
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F2 .2341 .3247 .5399 .04837 .05190 .06694 -.02314 .01093 -.00289 |
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F3 .1680 .2642 .9486 .05589 .04528 .07890 -.01709 .00129 .01477 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
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Sample: T = 840 K |
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_database_code_amcsd 0007746 |
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5.5558 5.6437 7.9263 90 90.001 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .02563 .02502 .02326 .00082 .00040 .00045 |
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Na1 0 0 .5 .04577 .04314 .04277 -.00544 -.00116 .00212 |
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Na2 -.0072 .4675 .2509 .06496 .06740 .06875 -.00792 .00129 .00306 |
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F1 .0858 .0317 .2179 .07351 .09534 .03171 .00326 -.00877 -.00838 |
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F2 .2351 .3240 .5388 .04939 .05567 .07315 -.02429 .01265 -.00352 |
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F3 .1684 .2637 .9500 .05921 .04693 .08735 -.01838 .00123 .01652 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 860 K |
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_database_code_amcsd 0007747 |
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5.5659 5.6420 7.9322 90 89.989 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .02525 .02643 .02471 .00104 -.00011 .00038 |
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Na1 0 0 .5 .04714 .04335 .04392 -.00400 -.00164 .00102 |
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Na2 -.0065 .4694 .2520 .06677 .07038 .07084 -.00877 -.00089 .00240 |
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F1 .0838 .0313 .2170 .07780 .09965 .03284 .00312 -.01190 -.00855 |
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F2 .2356 .3231 .5387 .05290 .05871 .07926 -.02581 .01333 -.00187 |
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F3 .1687 .2638 .9507 .06351 .04812 .09296 -.02010 .00034 .01992 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 880 K |
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_database_code_amcsd 0007748 |
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5.5732 5.6414 7.9365 90 89.990 90 P2_1/n |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .02643 .02647 .02491 .00150 .00038 -.00036 |
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Na1 0 0 .5 .05031 .04616 .04514 -.00526 .00017 .00036 |
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Na2 -.0060 .4715 .2517 .07099 .07352 .07286 -.00949 .00010 .00177 |
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F1 .0816 .0295 .2172 .08614 .10322 .03367 .00525 -.01038 -.00778 |
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F2 .2374 .3224 .5388 .05455 .06488 .08424 -.02609 .01380 -.00251 |
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F3 .1704 .2628 .9521 .06731 .05133 .09447 -.02153 -.00110 .01937 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 890 K |
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_database_code_amcsd 0007749 |
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5.6323 5.6270 7.9580 90 90 90 Immm |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .02372 .02176 .02917 0 0 0 |
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Na1 0 0 .5 .10646 .04986 .04427 0 0 0 |
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Na2 0 .5 .2515 .10782 .07195 .08872 0 0 0 |
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F1 0 0 .2192 .26249 .19499 .02296 0 0 0 |
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F2 .2335 .2166 0 .15988 .11268 .21482 -.07917 0 0 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Yang H, Ghose S, Hatch D M |
| |
Physics and Chemistry of Minerals 19 (1993) 528-544 |
|
Ferroelastic phase transition in cryolite, Na3AlF6, a mixed |
|
fluoride perovskite: high temperature single crystal X-ray |
|
diffraction study and symmetry analysis of the transition mechanism |
|
Sample: T = 900 K |
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_database_code_amcsd 0007750 |
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5.6333 5.6273 7.9619 90 90 90 Immm |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Al 0 0 0 .03741 .02865 .03294 0 0 0 |
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Na1 0 0 .5 .11585 .05430 .04519 0 0 0 |
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Na2 0 .5 .2501 .12100 .07360 .08645 0 0 0 |
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F1 0 0 .2186 .35950 .16307 .02584 0 0 0 |
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F2 .2335 .2160 0 .17059 .11553 .20592 -.07980 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
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| |
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Cryolite |
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Naray-Szabo S, Sasvari K |
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Zeitschrift fur Kristallographie 99 (1938) 27-31 |
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Die Struktur des Kryoliths Na3 Al F6 |
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_cod_database_code 1010932 |
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_database_code_amcsd 0017654 |
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5.46 5.61 7.8 90 90.18 90 P2_1/n |
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atom x y z |
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Al1 0 0 0 |
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Na1 0 0 .5 |
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Na2 .5 -.055 .24 |
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F1 .065 .06 .22 |
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F2 -.29 .16 .03 |
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F3 .15 .28 -.06 |
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| Download AMC data (View Text File)
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| |
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Cryolite |
|
Ross K C, Mitchell R H, Chakhmouradian A R |
| |
Journal of Solid State Chemistry 172 (2003) 95-101 |
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The crystal structure of synthetic simmonsite, Na2LiAlF6 |
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Locality: natural |
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_database_code_amcsd 0014033 |
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5.4058 5.5926 7.7699 90 90.195 90 P2_1/n |
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atom x y z Biso |
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Na2 .5119 .9489 .2488 2.4 |
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Na1 0 0 .5 1.4 |
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Al 0 0 0 .9 |
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F1 .1036 .0442 .2196 1.3 |
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F2 .7257 .1741 .0425 1.9 |
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F3 .1693 .2683 -.0609 1.8 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
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Cryolite |
|
Ross K C, Mitchell R H, Chakhmouradian A R |
| |
Journal of Solid State Chemistry 172 (2003) 95-101 |
|
The crystal structure of synthetic simmonsite, Na2LiAlF6 |
|
Locality: synthetic |
|
_database_code_amcsd 0014034 |
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5.4054 5.5934 7.7672 90 89.81 90 P2_1/n |
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atom x y z Biso |
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Na2 .5138 .5520 .2518 2.3 |
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Na1 .5 0 .5 1.6 |
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Al1 .5 0 0 1.8 |
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F1 .2255 .1765 .9530 1.6 |
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F2 .3353 .7285 .9362 1.4 |
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F3 .3970 .9564 .2182 1.4 |
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|
| Download AMC data (View Text File)
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|
| |
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Cryolite |
|
Zhou Q, Kennedy B J |
| |
Journal of Solid State Chemistry 177 (2004) 654-659 |
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High-temperature powder synchrotron diffraction studies of synthetic cryolite |
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Na3AlF6 |
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Locality: synthetic |
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Sample: T = room temperature |
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Note: reported and calculated bond lengths disagree |
|
_database_code_amcsd 0014038 |
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5.3956 5.5821 7.7568 90 90.181 90 P2_1/n |
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atom x y z Biso |
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Na1 0 0 .5 .8 |
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Na2 .5140 .9492 .2480 1.5 |
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Al 0 0 0 1.2 |
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F1 .1043 .0471 .2197 .7 |
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F2 .7265 .1773 .0488 1.1 |
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F3 .1645 .2746 .9368 .9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Zhou Q, Kennedy B J |
| |
Journal of Solid State Chemistry 177 (2004) 654-659 |
|
High-temperature powder synchrotron diffraction studies of synthetic cryolite |
|
Na3AlF6 |
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Locality: synthetic |
|
Sample: T = 600 C, ordered model |
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_database_code_amcsd 0014039 |
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7.935 7.935 7.935 90 90 90 Fm3m |
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atom x y z Biso |
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Na1 0 0 0 4.4 |
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Na2 .25 .25 .25 5.5 |
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Al .5 .5 .5 .6 |
|
F 0 0 .2838 9.2 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
|
| |
|
Cryolite |
|
Zhou Q, Kennedy B J |
| |
Journal of Solid State Chemistry 177 (2004) 654-659 |
|
High-temperature powder synchrotron diffraction studies of synthetic cryolite |
|
Na3AlF6 |
|
Locality: synthetic |
|
Sample: T = 600 C, disordered model |
|
_database_code_amcsd 0014040 |
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7.935 7.935 7.935 90 90 90 Fm3m |
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atom x y z occ Biso |
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Na1 0 0 0 3.7 |
|
Na2 .25 .25 .25 6.3 |
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Al .5 .5 .5 2.0 |
|
F .0468 .0468 .2828 .25 2.5 |
|
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| Download AMC data (View Text File)
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