|
Bikitaite |
 |
Kocman V, Gait R I, Rucklidge J C |
 |
American Mineralogist 59 (1974) 71-78 |
|
The crystal structure of bikitaite, Li[AlSi2O6].H2O |
|
_database_code_amcsd 0000394 |
|
8.613 4.962 7.600 90 114.45 90 P2_1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .10364 .86463 .09564 .5 .00263 .00608 .00410 .00014 .00188 .00013 |
|
Al1 .10364 .86463 .09564 .5 .00263 .00608 .00410 .00014 .00188 .00013 |
|
Si2 .10577 .79994 .50849 .00254 .00715 .00358 -.00036 .00091 -.00026 |
|
Si3 .38093 .87443 .93740 .5 .00175 .00661 .00359 -.00002 .00086 .00009 |
|
Al3 .38093 .87443 .93740 .5 .00175 .00661 .00359 -.00002 .00086 .00009 |
|
Li .30409 .36460 .13412 .00669 .00956 .01345 -.00045 .00493 .00013 |
|
O1 .26662 .74342 .05003 .00339 .00786 .00822 .00013 .00217 .00045 |
|
O2 .07630 .69636 -.03344 .00462 .00957 .00990 .00173 .00388 .00109 |
|
O3 .15760 .82766 .33043 .00656 .02274 .00455 .00027 .00293 .00157 |
|
O4 .05937 .48682 .52684 .00465 .00709 .01551 -.00046 .00430 .00125 |
|
O5 .26459 .89502 .69869 .00485 .01770 .00329 -.00171 -.00050 -.00020 |
|
O6 .55519 .68878 .97699 .00341 .01027 .00726 -.00007 .00306 -.00012 |
|
Wat7 .40402 .32446 .42167 .00883 .02326 .01777 -.00022 .00385 .00211 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Natroapophyllite |
|
Miura Y, Kato T, Rucklidge J C, Matsueda H |
|
American Mineralogist 66 (1981) 410-423 |
|
Natroapophyllite, a new orthorhombic sodium analog of apophyllite |
|
II. Crystal structure |
|
_database_code_amcsd 0000829 |
|
8.875 8.881 15.79 90 90 90 Pnnm |
|
atom x y z Biso |
|
Si1 .2289 .0833 .1890 1.12 |
|
Si2 .4161 .2708 .3108 1.13 |
|
Ca1 .1143 .2465 0 1.20 |
|
Ca2 .7537 .1148 0 1.25 |
|
Na 0 0 .5 2.84 |
|
F 0 0 0 1.87 |
|
O1 .3671 .1322 .2513 1.36 |
|
O2 .0882 .1902 .2162 1.63 |
|
O21 .3099 .4123 .2839 1.59 |
|
O3 .2696 .0987 .0921 1.75 |
|
O31 .4016 .2305 .4079 1.66 |
|
O4 .2286 .4505 .0887 2.45 |
|
O41 .5502 .2253 .0890 2.70 |
|
H1 .47 .17 .05 1.60 |
|
H11 .17 .54 .08 1.40 |
|
H2 .16 .43 .14 0.80 |
|
H21 .56 .31 .14 3.20 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Apophyllite-(NaF) |
|
Miura Y, Kato T, Rucklidge J C, Matsueda H |
|
American Mineralogist 66 (1981) 410-423 |
|
Natroapophyllite, a new orthorhombic sodium analog of apophyllite |
|
II. Crystal structure |
|
_database_code_amcsd 0000830 |
|
8.875 8.881 15.79 90 90 90 Pnnm |
|
atom x y z Biso |
|
Si1 .2289 .0833 .1890 1.12 |
|
Si2 .4161 .2708 .3108 1.13 |
|
Ca1 .1143 .2465 0 1.20 |
|
Ca2 .7537 .1148 0 1.25 |
|
Na 0 0 .5 2.84 |
|
F 0 0 0 1.87 |
|
O1 .3671 .1322 .2513 1.36 |
|
O2 .0882 .1902 .2162 1.63 |
|
O21 .3099 .4123 .2839 1.59 |
|
O3 .2696 .0987 .0921 1.75 |
|
O31 .4016 .2305 .4079 1.66 |
|
O4 .2286 .4505 .0887 2.45 |
|
O41 .5502 .2253 .0890 2.70 |
|
H1 .47 .17 .05 1.60 |
|
H11 .17 .54 .08 1.40 |
|
H2 .16 .43 .14 0.80 |
|
H21 .56 .31 .14 3.20 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Hydroxylclinohumite |
| |
Kocman V, Rucklidge J C |
|
The Canadian Mineralogist 12 (1973) 39-45 |
|
The crystal structure of a titaniferous clinohumite |
|
_database_code_amcsd 0005091 |
|
4.753 10.269 13.724 100.90 90 90 P2_1/b |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
MgM1A .5 0 .5 .806 .00392 .00191 .00051 0 0 .00044 |
|
FeM1A .5 0 .5 .194 .00392 .00191 .00051 0 0 .00044 |
|
MgM1B .00294 .44596 .27424 .803 .00454 .00163 .00041 -.00009 -.00012 .00015 |
|
FeM1B .00294 .44596 .27424 .197 .00454 .00163 .00041 -.00009 -.00012 .00015 |
|
MgM25 .01258 .13989 .16997 .840 .00509 .00135 .00056 .00009 -.00003 .00033 |
|
FeM25 .01258 .13989 .16997 .160 .00509 .00135 .00056 .00009 -.00003 .00033 |
|
MgM26 .98872 .75089 .38792 .759 .00565 .00135 .00054 .00009 .00006 .00029 |
|
FeM26 .98872 .75089 .38792 .241 .00565 .00135 .00054 .00009 .00006 .00029 |
|
MgM3 .00599 .38156 .04182 .810 .00357 .00201 .00034 -.00064 .00028 -.00011 |
|
TiM3 .00599 .38156 .04182 .13 .00357 .00201 .00034 -.00064 .00028 -.00011 |
|
FeM3 .00599 .38156 .04182 .060 .00357 .00201 .00034 -.00064 .00028 -.00011 |
|
Si1 .42699 .56673 .38952 .00159 .00103 .00022 .00004 -.00005 .00022 |
|
Si2 .57563 .32317 .16460 .00175 .00095 .00022 .00006 .00007 .00019 |
|
O11 .76733 .56471 .38786 .00431 .00183 .00058 -.00003 -.00023 .00033 |
|
O12 .28089 .42086 .38774 .00603 .00106 .00080 -.00024 -.00030 .00024 |
|
O13 .27872 .61312 .29395 .00518 .00214 .00067 -.00016 -.00008 .00054 |
|
O14 .27941 .65899 .48633 .00486 .00158 .00080 .00039 .00017 .00001 |
|
O21 .23539 .32279 .16273 .00411 .00178 .00071 -.00010 -.00003 .00050 |
|
O22 .72116 .46805 .16273 .00677 .00163 .00067 -.00034 -.00026 .00034 |
|
O23 .72219 .27913 .26181 .00587 .00220 .00063 .00031 .00020 .00059 |
|
O24 .72579 .22776 .06969 .00651 .00179 .00073 -.00014 .00041 .00003 |
|
OH .24213 .54469 .05394 .54 .00536 .00207 .00077 -.00025 -.00091 .00002 |
|
O .24213 .54469 .05394 .26 .00536 .00207 .00077 -.00025 -.00091 .00002 |
|
F .24213 .54469 .05394 .20 .00536 .00207 .00077 -.00025 -.00091 .00002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
|
The Canadian Mineralogist 13 (1975) 15-21 |
|
The crystal structures of three Canadian vesuvianites |
|
Sample: #1 Great Slave Lake |
|
_database_code_amcsd 0005100 |
|
15.516 15.516 11.769 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 -.25 .25 0 .00062 .00062 .00084 0 0 0 |
|
Si2 -.18095 .04039 .87113 .00046 .00046 .00086 -.00001 -.00004 .00007 |
|
Si3 -.08263 -.15099 .36485 .00086 .00037 .00090 .00004 .00000 -.00003 |
|
Ca1 -.25 .25 .25 .00127 .00067 .00063 0 0 0 |
|
Ca2 -.18893 .04379 .37938 .00055 .00071 .00091 .00006 -.00007 .00000 |
|
Ca3 -.10047 -.17982 .88629 .00078 .00068 .00212 .00016 -.00044 -.00016 |
|
CaC -.25 -.25 .14092 .460 .00109 .00109 .00216 0 0 0 |
|
FeC -.25 -.25 .14092 .040 .00109 .00109 .00216 0 0 0 |
|
FeB -.25 -.25 .05702 .558 .00062 .00062 .00860 0 0 0 |
|
Al -.11319 .12107 .12631 .876 .00064 .00067 .00112 -.00003 .00009 -.00002 |
|
Fe -.11319 .12107 .12631 .124 .00064 .00067 .00112 -.00003 .00009 -.00002 |
|
AlA 0 0 0 .998 .00043 .00043 .00118 .00013 -.00001 .00001 |
|
FeA 0 0 0 .002 .00043 .00043 .00118 .00013 -.00001 .00001 |
|
O1 -.22040 .17294 .08628 .00122 .00073 .00118 -.00010 -.00003 .00008 |
|
O2 -.11681 .15987 .27910 .00078 .00099 .00166 -.00030 -.00036 .00006 |
|
O3 -.04907 .22158 .07539 .00089 .00070 .00121 .00000 .00017 -.00016 |
|
O4 -.06169 .10677 .47056 .00085 .00081 .00150 -.00004 -.00028 .00040 |
|
O5 -.16969 .01546 .17907 .00087 .00132 .00138 .00045 -.00002 .00007 |
|
O6 -.11719 -.27076 .05942 .00200 .00091 .00189 .00034 .00029 .00047 |
|
O7 .05622 .17440 .32233 .00073 .00105 .00188 .00011 .00003 .00005 |
|
O8 -.06063 -.09039 .06656 .00072 .00078 .00177 -.00003 .00029 .00017 |
|
O9 -.14457 -.14457 .25 .00134 .00134 .00097 -.00057 -.00024 .00024 |
|
O10 -.25 -.25 .86625 .00111 .00111 .00422 0 0 0 |
|
OH -.00425 .06216 .13628 .61 .00074 .00088 .00093 -.00013 -.00019 -.00007 |
|
F -.00425 .06216 .13628 .39 .00074 .00088 .00093 -.00013 -.00019 -.00007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
|
The Canadian Mineralogist 13 (1975) 15-21 |
|
The crystal structures of three Canadian vesuvianites |
|
Sample: #2 Bancroft |
|
_database_code_amcsd 0005101 |
|
15.558 15.558 11.810 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 -.25 .25 0 .00064 .00064 .00085 0 0 0 |
|
Si2 -.18077 .03960 .87142 .00058 .00062 .00095 .00001 -.00001 .00003 |
|
Si3 -.08349 -.15075 .36462 .00097 .00043 .00092 .00000 -.00003 -.00007 |
|
Ca1 -.25 .25 .25 .94 .00202 .00128 .00190 0 0 0 |
|
Na1 -.25 .25 .25 .06 .00202 .00128 .00190 0 0 0 |
|
Ca2 -.18907 .04441 .37936 .94 .00071 .00093 .00115 .00005 -.00005 .00002 |
|
Na2 -.18907 .04441 .37936 .06 .00071 .00093 .00115 .00005 -.00005 .00002 |
|
Ca3 -.10067 -.17941 .88598 .94 .00091 .00085 .00271 .00011 -.00054 .00031 |
|
Na3 -.10067 -.17941 .88598 .06 .00091 .00085 .00271 .00011 -.00054 .00031 |
|
CaC -.25 -.25 .14123 .524 .00087 .00087 .00383 0 0 0 |
|
FeB -.25 -.25 .04521 .431 .00032 .00032 .00709 0 0 0 |
|
CaB -.25 -.25 .04521 .068 .00032 .00032 .00709 0 0 0 |
|
Al -.11095 .12038 .12775 .743 .00066 .00057 .00076 -.00012 .00015 -.00008 |
|
Fe -.11095 .12038 .12775 .257 .00066 .00057 .00076 -.00012 .00015 -.00008 |
|
AlA 0 0 0 .00019 .00016 .00075 .00010 .00004 .00006 |
|
O1 -.21967 .17240 .08474 .00087 .00081 .00143 -.00002 .00004 .00034 |
|
O2 -.11603 .15938 .27942 .00094 .00090 .00140 -.00021 -.00013 .00012 |
|
O3 -.04876 .22176 .07560 .00102 .00060 .00095 .00014 .00012 .00007 |
|
O4 -.06110 .10669 .47051 .00078 .00076 .00109 .00011 -.00018 .00007 |
|
O5 -.17054 .01480 .17936 .00086 .00111 .00146 .00023 .00023 .00025 |
|
O6 -.11913 -.27181 .05890 .00169 .00090 .00185 .00030 .00024 .00052 |
|
O7 .05680 .17486 .32239 .00087 .00113 .00187 .00012 .00007 -.00016 |
|
O8 -.06083 -.09074 .06683 .00064 .00075 .00175 .00000 .00022 .00013 |
|
O9 -.14482 -.14482 .25 .00121 .00121 .00089 .00022 .00001 -.00001 |
|
O10 -.25 -.25 .86738 .00115 .00115 .00327 0 0 0 |
|
OH -.00463 .06174 .13521 .00085 .00081 .00106 -.00002 -.00007 -.00011 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Rucklidge J C, Kocman V, Whitlow S H, Gabe E J |
|
The Canadian Mineralogist 13 (1975) 15-21 |
|
The crystal structures of three Canadian vesuvianites |
|
Sample: #3 Wakefield |
|
_database_code_amcsd 0005102 |
|
15.5430 15.5430 11.7905 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 -.25 .25 0 .00046 .00046 .00141 0 0 0 |
|
Si2 -.18083 .04058 .87117 .00041 .00050 .00124 .00001 -.00003 -.00007 |
|
Si3 -.08275 -.15068 .36481 .00080 .00043 .00129 .00005 .00005 -.00003 |
|
Ca1 -.25 .25 .25 .00081 .00047 .00122 0 0 0 |
|
Ca2 -.18903 .04377 .37959 .00037 .00059 .00103 .00005 -.00005 .00001 |
|
Ca3 -.10024 -.17980 .88584 .00073 .00066 .00278 -.00021 -.00049 .00022 |
|
CaC -.25 -.25 .13959 .00032 .00032 .00273 0 0 0 |
|
FeB -.25 -.25 .04842 .00045 .00045 .00910 0 0 0 |
|
Al -.11252 .12111 .12645 .73 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
Mg -.11252 .12111 .12645 .17 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
Fe -.11252 .12111 .12645 .06 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
Ti -.11252 .12111 .12645 .04 .00048 .00047 .00131 .00001 .00011 -.00002 |
|
AlA 0 0 0 .00048 .00052 .00148 .00003 -.00001 -.00004 |
|
O1 -.22031 .17320 .08583 .00086 .00044 .00131 -.00002 -.00008 -.00012 |
|
O2 -.11715 .15951 .27837 .00061 .00072 .00179 -.00009 -.00027 .00008 |
|
O3 -.04932 .22170 .07689 .00076 .00055 .00144 .00003 .00001 -.00006 |
|
O4 -.06174 .10611 .47074 .00072 .00042 .00156 -.00002 -.00020 .00010 |
|
O5 -.16955 .01587 .17879 .00073 .00100 .00164 -.00029 .00025 .00011 |
|
O6 -.11777 -.27110 .05877 .00172 .00076 .00227 -.00038 .00034 -.00042 |
|
O7 .05603 .17329 .32195 .00051 .00097 .00217 .00012 -.00004 .00015 |
|
O8 -.06090 -.09017 .06540 .00047 .00056 .00213 -.00008 .00048 -.00016 |
|
O9 -.14406 -.14406 .25 .00102 .00102 .00107 -.00017 -.00022 .00021 |
|
O10 -.25 -.25 .86066 .00043 .00043 .01229 0 0 0 |
|
OH -.00441 .06214 .13594 .00053 .00049 .00113 .00007 .00001 .00012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Omphacite |
|
Curtis L, Gittins J, Kocman V, Rucklidge J C, Hawthorne F C, Ferguson R B |
|
The Canadian Mineralogist 13 (1975) 62-67 |
|
Two crystal structure refinements of a P2/n titanian ferro-omphacite |
|
Sample: Tronto |
|
_database_code_amcsd 0005103 |
|
9.622 8.826 5.279 90 106.92 90 P2/n |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
FeM1 .75 .6570 .25 .779 .0021 .0022 .0039 0 .0009 0 |
|
AlM1 .75 .6570 .25 .221 .0021 .0022 .0039 0 .0009 0 |
|
FeM11 .75 .8499 .75 .171 .0016 .0013 .0037 0 .0016 0 |
|
AlM11 .75 .8499 .75 .829 .0016 .0013 .0037 0 .0016 0 |
|
CaM2 .75 .0524 .25 .285 .0056 .0036 .0119 0 .0015 0 |
|
NaM2 .75 .0524 .25 .715 .0056 .0036 .0119 0 .0015 0 |
|
CaM21 .75 .4530 .75 .699 .0052 .0029 .0082 0 .0003 0 |
|
NaM21 .75 .4530 .75 .301 .0052 .0029 .0082 0 .0003 0 |
|
Si1 .0402 .8472 .2298 .0023 .0016 .0052 .0001 .0020 -.0002 |
|
Si2 .0381 .6651 .7354 .0019 .0019 .0045 .0000 .0015 .0000 |
|
O11 .8655 .8410 .1223 .0019 .0031 .0098 .0001 .0025 -.0003 |
|
O12 .8622 .6804 .6561 .0027 .0028 .0102 .0004 .0025 -.0006 |
|
O21 .1154 .0091 .3095 .0036 .0027 .0074 -.0007 .0018 .0000 |
|
O22 .1039 .5007 .8052 .0043 .0031 .0113 .0016 .0034 .0018 |
|
O31 .1077 .7660 .0082 .0038 .0032 .0060 .0001 .0021 -.0013 |
|
O32 .0969 .7430 .5019 .0024 .0034 .0082 .0002 .0021 .0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Omphacite |
|
Curtis L, Gittins J, Kocman V, Rucklidge J C, Hawthorne F C, Ferguson R B |
|
The Canadian Mineralogist 13 (1975) 62-67 |
|
Two crystal structure refinements of a P2/n titanian ferro-omphacite |
|
Sample: Winnipeg |
|
_database_code_amcsd 0005104 |
|
9.622 8.826 5.279 90 106.92 90 P2/n |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
FeM1 .75 .6560 .25 .786 .0017 .0021 .0053 0 .0005 0 |
|
AlM1 .75 .6560 .25 .214 .0017 .0021 .0053 0 .0005 0 |
|
FeM11 .75 .8499 .75 .251 .0013 .0016 .0038 0 .0008 0 |
|
AlM11 .75 .8499 .75 .749 .0013 .0016 .0038 0 .0008 0 |
|
CaM2 .75 .0520 .25 .260 .0052 .0035 .0106 0 .0005 0 |
|
NaM2 .75 .0520 .25 .740 .0052 .0035 .0106 0 .0005 0 |
|
CaM21 .75 .4526 .75 .672 .0045 .0033 .0095 0 -.0003 0 |
|
NaM21 .75 .4526 .75 .328 .0045 .0033 .0095 0 -.0003 0 |
|
Si1 .0402 .8464 .2305 .0015 .0020 .0046 .0000 .0011 .0001 |
|
Si2 .0382 .6647 .7353 .0017 .0018 .0035 .0001 .0010 .0001 |
|
O11 .8646 .8400 .1227 .0017 .0030 .0053 -.0001 .0012 -.0001 |
|
O12 .8632 .6798 .6559 .0012 .0030 .0061 -.0003 .0012 -.0003 |
|
O21 .1156 .0088 .3088 .0022 .0019 .0077 -.0003 .0007 -.0004 |
|
O22 .1041 .5002 .8058 .0033 .0022 .0089 .0008 .0019 .0007 |
|
O31 .1072 .7661 .0102 .0018 .0027 .0067 .0003 .0010 -.0012 |
|
O32 .0972 .7428 .5024 .0020 .0027 .0033 -.0001 .0017 .0008 |
|
|
| 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.
