|
BaSi4O9 |
| |
Hazen R M, Yang H, Finger L W, Fursenko B A |
 |
American Mineralogist 84 (1999) 987-989 |
|
Crystal chemistry of high-pressure BaSi4O9 in the trigonal (P3) barium |
|
tetragermanate structure |
|
_database_code_amcsd 0002249 |
|
11.2469 11.2469 4.4851 90 90 120 P3 |
|
atom x y z Biso |
|
Ba .3333 .3323 .0103 .82 |
|
Si1 0 0 .9158 .54 |
|
Si2 2/3 1/3 .1115 .39 |
|
Si3 1/3 2/3 .0130 .43 |
|
Si4 .8162 .8142 .4251 .55 |
|
Si5 .6688 .5195 .6014 .40 |
|
Si6 .5144 .6671 .5115 .52 |
|
O1 .9349 .0817 .1427 .69 |
|
O2 .5921 .4080 .3382 .77 |
|
O3 .8046 .6666 .5151 .85 |
|
O4 .5465 .5546 .6853 .70 |
|
O5 .4827 .7446 .7797 .69 |
|
O6 .8519 .9261 .6882 .48 |
|
O7 .6584 .7776 .3441 .85 |
|
O8 .4040 .5879 .2476 .59 |
|
O9 .7306 .4808 .8823 .66 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leonhardite |
| |
Baur W H, Joswig W, Fursenko B A, Belitsky I A |
| |
European Journal of Mineralogy 9 (1997) 1173-1182 |
|
Symmetry reduction of the aluminosilicate framework of LAU topology |
|
by ordering of exchangeable cations: the crystal structure of primary leonhardite |
|
with a primitive Bravais lattice |
|
_database_code_amcsd 0006703 |
|
14.556 13.206 7.513 90 110.75 90 P2/a |
|
atom x y z occ Uiso |
|
K1 1/4 .56843 0 .795 .0393 |
|
Na11 3/4 .0867 0 .342 .194 |
|
Na12 .6833 .1219 .8918 .139 .030 |
|
Ca1 .51639 .24748 .73635 .638 .0190 |
|
Si11 .48790 .36713 .14686 .962 .0071 |
|
Al11 .48790 .36713 .14686 .038 .0071 |
|
Si12 .48996 .13338 .15051 .968 .0072 |
|
Al12 .48996 .13338 .15051 .032 .0072 |
|
Si21 .32884 .13316 .32172 .971 .0082 |
|
Al21 .32884 .13316 .32172 .029 .0082 |
|
Si22 .32755 .36450 .31796 .969 .0081 |
|
Al22 .32755 .36450 .31796 .031 .0081 |
|
Al11 .38114 .05784 .73368 .954 .0082 |
|
Si11 .38114 .05784 .73368 .046 .0082 |
|
Al12 .38373 .44011 .72875 .952 .0085 |
|
Si12 .38373 .44011 .72875 .048 .0085 |
|
O1 .51440 .25064 .2169 .0156 |
|
O21 .46730 .37487 .9220 .0153 |
|
O22 .46477 .12368 .9246 .0153 |
|
O31 .39297 .12852 .5461 .0165 |
|
O32 .39619 .37078 .5403 .0157 |
|
O41 .39034 .40191 .1883 .0167 |
|
O42 .39638 .09655 .2020 .0174 |
|
O51 .41977 .56544 .7300 .0156 |
|
O52 .58505 .06826 .2692 .0162 |
|
O6 .29354 .24850 .2640 .0168 |
|
O71 .26227 .05763 .7319 .0165 |
|
O72 .26536 .43752 .7307 .0161 |
|
Wat1 .6150 .1213 .6730 .0525 |
|
Wat2 .6336 .3375 .6421 .0503 |
|
Wat3 .6628 .2514 .0273 .0290 |
|
Wat4 3/4 .1932 1/2 .97 .0482 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
 |
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-20, T = 20 deg C |
|
_database_code_amcsd 0006990 |
|
13.666 13.623 13.531 90 90.50 90 I2/a |
|
atom x y z occ Uiso |
|
CaM2 .01193 .24673 .11485 .959 .0255 |
|
NaM2 .01193 .24673 .11485 .041 .0255 |
|
SiT11A .11226 .15742 .41763 .0074 |
|
SiT11B .87163 .33854 .40589 .0093 |
|
SiT12A .42243 .13119 .15962 .0086 |
|
SiT12B .59705 .37346 .16780 .0089 |
|
AlT2A .17585 .41138 .13758 .0087 |
|
AlT2B .84746 .08517 .11737 .0076 |
|
O11A .1096 .3467 .2278 .0152 |
|
O11B .9093 .1461 .2135 .0166 |
|
O12A .3829 .1374 .4660 .0167 |
|
O12B .5983 .3498 .4796 .0131 |
|
O21A .2014 .1169 .3564 .0201 |
|
O21B .7760 .4009 .3800 .0174 |
|
O22A .1281 .4620 .3866 .0178 |
|
O22B .8353 .0353 .3540 .0169 |
|
O31A .3995 .2236 .0893 .0209 |
|
O31B .6446 .2788 .1150 .0211 |
|
O32A .4874 .3901 .1279 .0195 |
|
O32B .5405 .1214 .1638 .0229 |
|
WatA .1352 .1282 .1361 .95 .077 |
|
WatB .8872 .3726 .1156 .87 .072 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-170, T = 170 deg C |
|
_database_code_amcsd 0006991 |
|
13.712 13.712 13.681 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
NaM1 .1218 0 1/4 .03 .051 |
|
CaM2 0 1/4 1/8 .928 .0355 |
|
SiT1 .12073 .16198 .41366 .0125 |
|
AlT2 .16264 .41264 1/8 .0123 |
|
O1 .10301 .35191 .22066 .0231 |
|
O2 .21462 .10635 .37673 .0303 |
|
O3 .37198 .22138 .10178 .0345 |
|
Wat .1231 .1269 1/8 .0943 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-210, T = 210 deg C |
|
_database_code_amcsd 0006992 |
|
13.713 13.713 13.687 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
NaM1 .1263 0 1/4 .04 .060 |
|
CaM2 0 1/4 1/8 .922 .0378 |
|
SiT1 .12073 .16202 .41367 .0130 |
|
AlT2 .16263 .41263 1/8 .0128 |
|
O1 .10304 .35175 .22073 .0240 |
|
O2 .21462 .10642 .37686 .0315 |
|
O3 .37197 .22126 .10174 .0360 |
|
Wat .1231 .1269 1/8 .100 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-400, T = 400 deg C |
|
_database_code_amcsd 0006993 |
|
13.662 13.662 13.555 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
CaM21 .0193 .2307 1/8 .238 .0595 |
|
CaM22 .0320 .2180 1/8 .235 .0452 |
|
SiT1 .12024 .16414 .41459 .0186 |
|
AlT2 .16080 .41080 1/8 .0182 |
|
O1 .1034 .3450 .2207 .0347 |
|
O2 .2179 .1118 .3829 .0413 |
|
O3 .3750 .2183 .0962 .0455 |
|
Wat .1454 .1046 1/8 .31 .184 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wairakite |
|
Seryotkin Y V, Joswig W, Bakakin V V, Belitsky I A, Fursenko B A |
| |
European Journal of Mineralogy 15 (2003) 475-484 |
|
High-temperature crystal structure of wairakite |
|
Sample: Wai-600, T = 600 deg C |
|
_database_code_amcsd 0006994 |
|
13.645 13.645 13.515 90 90 90 *I4_1/acd |
|
0 -.25 .125 |
|
atom x y z occ Uiso |
|
CaM22 .0280 .2220 1/8 .324 .0716 |
|
CaM23 .0087 .2587 1/8 .155 .148 |
|
SiT1 .12007 .16420 .41447 .0252 |
|
AlT2 .16113 .41113 1/8 .0247 |
|
O1 .1044 .3437 .2208 .0472 |
|
O2 .2181 .1125 .3834 .0545 |
|
O3 .3759 .2179 .0946 .0580 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Seryotkin Y V, Bakakin V V, Fursenko B A, Belitsky I A, Joswig W, Radaelli P G |
| |
European Journal of Mineralogy 17 (2005) 305-313 |
|
Structural evolution of natrolite during over-hydration: a high-pressure |
|
neutron diffraction study |
|
Note: Zeolite |
|
Sample: Khibiny massif, Kola Peninsula, Russia; P = .9 GPa |
|
_database_code_amcsd 0007098 |
|
18.2126 18.5695 6.5741 90 90 90 Fdd2 |
|
atom x y z occ Uiso |
|
Na -.0254 .2162 .389 .96 .019 |
|
Mg -.0254 .2162 .389 .03 .019 |
|
Ca -.0254 .2162 .389 .01 .019 |
|
Al .0344 .0940 .609 .008 |
|
Si1 0 0 0 .007 |
|
Si2 -.0985 .0370 .365 .003 |
|
O1 .0229 .0687 .866 .007 |
|
O2 .0695 .1823 .612 .003 |
|
O3 .0984 .0353 .497 .018 |
|
O4 -.0476 .0971 .468 .010 |
|
O5 -.0687 .0238 .137 .037 |
|
Ow6 .0557 .1916 .111 .74 .015 |
|
D61 .0520 .1472 .058 .74 .015 |
|
D62 .1065 .1901 .178 .74 .015 |
|
Ow7' .118 .354 .399 .18 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Seryotkin Y V, Bakakin V V, Fursenko B A, Belitsky I A, Joswig W, Radaelli P G |
| |
European Journal of Mineralogy 17 (2005) 305-313 |
|
Structural evolution of natrolite during over-hydration: a high-pressure |
|
neutron diffraction study |
|
Note: Zeolite |
|
Sample: Khibiny massif, Kola Peninsula, Russia; P = 1.0 GPa |
|
_database_code_amcsd 0007099 |
|
18.8971 19.3142 6.4833 90 91.5835 90 Fd |
|
atom x y z occ Uiso |
|
Na1 -.0209 .2180 .386 .96 .035 |
|
Mg1 -.0209 .2180 .386 .03 .035 |
|
Ca1 -.0209 .2180 .386 .01 .035 |
|
Na10 .0329 .2862 .876 .96 .029 |
|
Mg10 .0329 .2862 .876 .03 .029 |
|
Ca10 .0329 .2862 .876 .01 .029 |
|
Al1 .0472 .0857 .6125 .010 |
|
Al10 -.0393 -.0883 .6036 .016 |
|
Si1 0 .0047 0 .006 |
|
Si2 -.0885 .0432 .3580 .018 |
|
Si20 .0942 -.0433 .3761 .005 |
|
O1 .0236 .0706 .8678 .012 |
|
O10 -.0185 -.0609 .856 .024 |
|
O2 .0867 .1676 .603 .014 |
|
O20 -.0802 -.1700 .599 .016 |
|
O3 .1042 .0203 .5325 .017 |
|
O30 -.0960 -.0264 .490 .018 |
|
O4 -.0290 .0932 .455 .025 |
|
O40 .0361 -.0972 .455 .019 |
|
O5 -.0699 .0232 .1252 .015 |
|
O50 .0637 -.0188 .1539 .016 |
|
Ow6 .0550 .1935 .117 .018 |
|
Ow60 -.1036 .3337 .599 .5 .046 |
|
Ow7 .0331 .3171 .521 .071 |
|
Ow70 -.0606 .1973 .767 .043 |
|
D61 .0520 .1526 .051 .064 |
|
D62 .0994 .2007 .191 .054 |
|
D601 -.055 .328 .630 .40 .09 |
|
D602 -.069 .368 .545 .35 .04 |
|
D603 -.123 .318 .715 .18 .046 |
|
D604 -.141 .350 .484 .12 .046 |
|
D71 .014 .368 .469 .60 .071 |
|
D72 .092 .315 .493 .50 .071 |
|
D73 .055 .357 .411 .44 .071 |
|
D74 .064 .309 .387 .40 .071 |
|
D701 -.0518 .1550 .828 .079 |
|
D702 -.1072 .2111 .809 .070 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
