|
Ilvaite |
 |
Ghose S, Sen Gupta P K, Schlemper E O |
 |
American Mineralogist 70 (1985) 1248-1252 |
|
Electron ordering in ilvaite, a mixed-valence iron |
|
silicate: crystal structure refinement at 138 K |
|
Sample: T = 138 K |
|
_database_code_amcsd 0001003 |
|
13.008 8.784 5.836 90 90.21 90 P2_1/a |
|
atom x y z Biso |
|
Fe1Ao .89001 .05004 .00852 .320 |
|
Fe2Am .88996 .05218 .49051 .307 |
|
Fe3B .94134 .74089 .24923 .307 |
|
Ca .81261 .37020 .75256 .316 |
|
Si1 .95954 .36916 .2492 .233 |
|
Si2 .67914 .22764 .2518 .231 |
|
O1 .0090 .0294 .7379 .51 |
|
O2o .9369 .2722 .0159 .35 |
|
O2m .9354 .2728 .4829 .34 |
|
O3 .7774 .1102 .2553 .33 |
|
O4o .6706 .3289 .0179 .37 |
|
O4m .6703 .3318 .4830 .36 |
|
O5 .5848 .1008 .2524 .33 |
|
O6 .6018 .0264 .7519 .43 |
|
O7 .7980 .1096 .7441 .36 |
|
H .741 .098 .743 3.2 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at room temperature |
|
_database_code_amcsd 0002317 |
|
13.006 8.808 5.850 90 90.34 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .81285 .37021 .75327 .00855 |
|
Fe11 .89018 .04961 .00734 .97 .00736 |
|
Mg11 .89018 .04961 .00734 .03 .00736 |
|
Fe12 .88999 .05200 .49267 .96 .00662 |
|
Al12 .88999 .05200 .49267 .04 .00662 |
|
Fe2 .94076 .74006 .24863 .95 .00770 |
|
Mn2 .94076 .74006 .24863 .05 .00770 |
|
Si1 .95950 .36859 .24925 .00589 |
|
Si2 .67948 .22718 .25216 .00601 |
|
H .7381 .0770 .7381 .036 |
|
O1 .00992 .02941 .73668 .01007 |
|
O21 .93723 .27240 .01584 .00851 |
|
O22 .93527 .27256 .48251 .00822 |
|
O3 .77743 .10907 .25657 .00817 |
|
O41 .67131 .32760 .01900 .00836 |
|
O42 .67037 .33147 .48218 .00786 |
|
O5 .58487 .10063 .25333 .00816 |
|
O6 .60183 .02559 .75255 .01070 |
|
O7 .79796 .10924 .74425 .00849 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 400 deg C |
|
_database_code_amcsd 0002318 |
|
13.015 8.803 5.842 90 90.16 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .81287 .37024 .75082 .01025 |
|
Fe11 .89008 .05063 .00746 .97 .00869 |
|
Mg11 .89008 .05063 .00746 .03 .00869 |
|
Fe12 .89002 .05112 .49256 .96 .00844 |
|
Al12 .89002 .05112 .49256 .04 .00844 |
|
Fe2 .94072 .74001 .24967 .95 .00910 |
|
Mn2 .94072 .74001 .24967 .05 .00910 |
|
Si1 .95950 .36867 .24978 .00756 |
|
Si2 .67940 .22725 .25048 .00770 |
|
H .7368 .0734 .7501 .034 |
|
O1 .00972 .02937 .74624 .01339 |
|
O21 .93673 .27236 .01684 .00988 |
|
O22 .93618 .27256 .48296 .01017 |
|
O3 .77741 .10954 .25153 .01054 |
|
O41 .67091 .32943 .01879 .01017 |
|
O42 .67071 .33023 .48127 .01023 |
|
O5 .58492 .10079 .25082 .00920 |
|
O6 .60185 .02546 .75058 .01232 |
|
O7 .79802 .10917 .74867 .01041 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 450 deg C |
|
_database_code_amcsd 0002319 |
|
13.014 8.807 5.846 90 90.10 90 P2_1/a |
|
atom x y z occ Uiso |
|
Ca .81287 .37029 .75072 .00958 |
|
Fe11 .89007 .05073 .00734 .97 .00807 |
|
Mg11 .89007 .05073 .00734 .03 .00807 |
|
Fe12 .89000 .05119 .49276 .96 .00799 |
|
Al12 .89000 .05119 .49276 .04 .00799 |
|
Fe2 .94063 .74003 .24975 .95 .00857 |
|
Mn2 .94063 .74003 .24975 .05 .00857 |
|
Si1 .95958 .36863 .24986 .00688 |
|
Si2 .67950 .22731 .25047 .00689 |
|
H .7394 .0789 .7417 .047 |
|
O1 .00985 .02910 .74651 .01293 |
|
O21 .93651 .27249 .01682 .00920 |
|
O22 .93628 .27240 .48262 .00913 |
|
O3 .77748 .10944 .25130 .00967 |
|
O41 .67102 .32928 .01863 .00942 |
|
O42 .67084 .33013 .48177 .00935 |
|
O5 .58485 .10108 .25056 .00907 |
|
O6 .60163 .02554 .75061 .01173 |
|
O7 .79821 .10931 .74935 .00948 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 500 deg C |
|
_database_code_amcsd 0002320 |
|
13.005 8.800 5.847 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81303 .37050 .75 .00956 |
|
Fe1 .88996 .05113 .00695 .93 .00802 |
|
Mg1 .88996 .05113 .00695 .03 .00802 |
|
Al1 .88996 .05113 .00695 .04 .00802 |
|
Fe2 .94045 .73995 .25 .95 .00853 |
|
Mn2 .94045 .73995 .25 .05 .00853 |
|
Si1 .95973 .36848 .25 .00683 |
|
Si2 .67954 .22764 .25 .00685 |
|
H .7420 .0727 .75 .062 |
|
O1 .01009 .02908 .75 .01288 |
|
O2 .93650 .27246 .01687 .00907 |
|
O3 .77766 .10957 .25 .00910 |
|
O4 .67089 .33005 .01854 .00920 |
|
O5 .58510 .10122 .25 .00884 |
|
O6 .60152 .02558 .75 .01173 |
|
O7 .79861 .10947 .75 .00965 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 550 deg C |
|
_database_code_amcsd 0002321 |
|
13.013 8.802 5.849 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81328 .37080 .75 .00891 |
|
Fe1 .88981 .05150 .00594 .93 .00758 |
|
Mg1 .88981 .05150 .00594 .03 .00758 |
|
Al1 .88981 .05150 .00594 .04 .00758 |
|
Fe2 .93991 .73990 .25 .95 .00791 |
|
Mn2 .93991 .73990 .25 .05 .00791 |
|
Si1 .96007 .36831 .25 .00600 |
|
Si2 .67993 .22798 .25 .00632 |
|
H .7438 .0535 .75 .196 |
|
O1 .01067 .02862 .75 .01195 |
|
O2 .93683 .27212 .01684 .00854 |
|
O3 .77793 .10975 .25 .00858 |
|
O4 .67116 .33030 .01831 .00839 |
|
O5 .58548 .10167 .25 .00779 |
|
O6 .60102 .02553 .75 .01138 |
|
O7 .79899 .10990 .75 .00954 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 600 deg C |
|
_database_code_amcsd 0002322 |
|
13.015 8.802 5.847 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81393 .37154 .75 .00945 |
|
Fe1 .88955 .05225 .00369 .93 .00790 |
|
Mg1 .88955 .05225 .00369 .03 .00790 |
|
Al1 .88955 .05225 .00369 .04 .00790 |
|
Fe2 .93864 .73969 .25 .95 .00819 |
|
Mn2 .93864 .73969 .25 .05 .00819 |
|
Si1 .96097 .36795 .25 .00618 |
|
Si2 .68078 .22868 .25 .00629 |
|
H .7611 .0717 .75 .088 |
|
O1 .01197 .02755 .75 .01270 |
|
O2 .93765 .27167 .01674 .00887 |
|
O3 .77888 .11065 .25 .00821 |
|
O4 .67178 .33119 .01805 .00882 |
|
O5 .58608 .10232 .25 .00848 |
|
O6 .60011 .02480 .75 .01257 |
|
O7 .80060 .11071 .75 .01066 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 615 deg C |
|
_database_code_amcsd 0002323 |
|
13.012 8.801 5.850 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81437 .37215 .75 .00880 |
|
Fe1 .88933 .05276 .00182 .93 .00750 |
|
Mg1 .88933 .05276 .00182 .03 .00750 |
|
Al1 .88933 .05276 .00182 .04 .00750 |
|
Fe2 .93779 .73957 .25 .95 .00779 |
|
Mn2 .93779 .73957 .25 .05 .00779 |
|
Si1 .96151 .36769 .25 .00573 |
|
Si2 .68148 .22939 .25 .00576 |
|
H .7629 .0549 .75 .115 |
|
O1 .01277 .02720 .75 .01215 |
|
O2 .93804 .27138 .01656 .00855 |
|
O3 .77963 .11118 .25 .00752 |
|
O4 .67208 .33193 .01836 .00826 |
|
O5 .58682 .10303 .25 .00818 |
|
O6 .59924 .02467 .75 .01283 |
|
O7 .80151 .11156 .75 .01056 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 625 deg C |
|
_database_code_amcsd 0002324 |
|
13.007 8.805 5.844 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81461 .37226 .75 .00996 |
|
Fe1 .88925 .05298 .00143 .93 .00840 |
|
Mg1 .88925 .05298 .00143 .03 .00840 |
|
Al1 .88925 .05298 .00143 .04 .00840 |
|
Fe2 .93739 .73945 .25 .95 .00859 |
|
Mn2 .93739 .73945 .25 .05 .00859 |
|
Si1 .96180 .36767 .25 .00661 |
|
Si2 .68167 .22961 .25 .00658 |
|
O1 .01293 .02673 .75 .01315 |
|
O2 .93843 .27132 .01651 .00963 |
|
O3 .77989 .11128 .25 .00862 |
|
O4 .67217 .33186 .01774 .00924 |
|
O5 .58696 .10293 .25 .00962 |
|
O6 .59906 .02465 .75 .01432 |
|
O7 .80173 .11110 .75 .01189 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 660 deg C |
|
_database_code_amcsd 0002325 |
|
13.008 8.802 5.842 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81562 .37326 .75 .00957 |
|
Fe1 .88880 .05419 -.00169 .93 .00773 |
|
Mg1 .88880 .05419 -.00169 .03 .00773 |
|
Al1 .88880 .05419 -.00169 .04 .00773 |
|
Fe2 .93565 .73917 .25 .95 .00830 |
|
Mn2 .93565 .73917 .25 .05 .00830 |
|
Si1 .96320 .36724 .25 .00639 |
|
Si2 .68289 .23103 .25 .00589 |
|
O1 .01464 .02588 .75 .01118 |
|
O2 .93945 .27077 .01623 .00937 |
|
O3 .78146 .11217 .25 .00818 |
|
O4 .67292 .33335 .01754 .00901 |
|
O5 .58862 .10440 .25 .00950 |
|
O6 .59678 .02416 .75 .01465 |
|
O7 .80392 .11225 .75 .01128 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 675 deg C |
|
_database_code_amcsd 0002326 |
|
13.013 8.804 5.841 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81593 .37354 .75 .01083 |
|
Fe1 .88868 .05457 -.00250 .93 .00878 |
|
Mg1 .88868 .05457 -.00250 .03 .00878 |
|
Al1 .88868 .05457 -.00250 .04 .00878 |
|
Fe2 .93508 .73909 .25 .95 .00950 |
|
Mn2 .93508 .73909 .25 .05 .00950 |
|
Si1 .96364 .36719 .25 .00757 |
|
Si2 .68322 .23152 .25 .00695 |
|
O1 .01507 .02534 .75 .01265 |
|
O2 .93994 .27073 .01641 .01065 |
|
O3 .78199 .11239 .25 .00939 |
|
O4 .67321 .33364 .01744 .01038 |
|
O5 .58908 .10482 .25 .01108 |
|
O6 .59638 .02413 .75 .01602 |
|
O7 .80464 .11229 .75 .01247 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 84 (1999) 1604-1612 |
|
Structural adjustments induced by heat treatment in ilvaite |
|
Sample: RM at T = 700 deg C |
|
_database_code_amcsd 0002327 |
|
13.006 8.804 5.836 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
Ca .81636 .37376 .75 .01285 |
|
Fe1 .88856 .05505 -.00357 .93 .01016 |
|
Mg1 .88856 .05505 -.00357 .03 .01016 |
|
Al1 .88856 .05505 -.00357 .04 .01016 |
|
Fe2 .93421 .73921 .25 .95 .01120 |
|
Mn2 .93421 .73921 .25 .05 .01120 |
|
Si1 .96437 .36704 .25 .00966 |
|
Si2 .68385 .23199 .25 .00801 |
|
O1 .01573 .02467 .75 .01451 |
|
O2 .94065 .27065 .01616 .01267 |
|
O3 .78262 .11255 .25 .01139 |
|
O4 .67356 .33367 .01641 .01305 |
|
O5 .58968 .10488 .25 .01315 |
|
O6 .59543 .02378 .75 .01897 |
|
O7 .80613 .11229 .75 .01357 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from Perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-RT, Crystal at room temperature |
|
_database_code_amcsd 0002848 |
|
13.014 8.867 5.838 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81315 .37051 .75 .98 .0087 |
|
MnA .81315 .37051 .75 .02 .0087 |
|
FeM1 .89039 .05037 .00620 .0072 |
|
MnM2 .93911 .73858 .25 .72 .0075 |
|
FeM2 .93911 .73858 .25 .28 .0075 |
|
Si1 .95892 .36652 .25 .0060 |
|
Si2 .67992 .22666 .25 .0060 |
|
O1 .0093 .0250 .75 .0124 |
|
O2 .9367 .2712 .0152 .0086 |
|
O3 .7771 .1081 .25 .0088 |
|
O4 .6716 .3292 .0183 .0086 |
|
O5 .5844 .1025 .25 .0085 |
|
O6 .6039 .0207 .75 .0121 |
|
O7 .7978 .1100 .75 .0087 |
|
H .737 .068 .75 .026 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-400, Crystal at room temperature, annealed at 400 C for 48 hrs |
|
_database_code_amcsd 0002849 |
|
13.015 8.868 5.842 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81319 .37053 .75 .98 .0084 |
|
MnA .81319 .37053 .75 .02 .0084 |
|
FeM1 .89034 .05046 .00585 .0071 |
|
MnM2 .93914 .73861 .25 .72 .0072 |
|
FeM2 .93914 .73861 .25 .28 .0072 |
|
Si1 .95900 .36670 .25 .0057 |
|
Si2 .67995 .22664 .25 .0059 |
|
O1 .0096 .0257 .75 .0123 |
|
O2 .9367 .2714 .0155 .0085 |
|
O3 .7771 .1080 .25 .0086 |
|
O4 .6716 .3292 .0186 .0082 |
|
O5 .5846 .1022 .25 .0081 |
|
O6 .6036 .0211 .75 .0121 |
|
O7 .7978 .1101 .75 .0085 |
|
H .740 .071 .75 .018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-500, Crystal at room temperature, annealed at 500 C for 48 hrs |
|
_database_code_amcsd 0002850 |
|
13.008 8.865 5.845 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81372 .37114 .75 .98 .0089 |
|
MnA .81372 .37114 .75 .02 .0089 |
|
FeM1 .89014 .05101 .00451 .0074 |
|
MnM2 .93837 .73842 .25 .72 .0077 |
|
FeM2 .93837 .73842 .25 .28 .0077 |
|
Si1 .95958 .36646 .25 .0060 |
|
Si2 .68051 .22740 .25 .0062 |
|
O1 .0100 .0252 .75 .01231 |
|
O2 .9372 .2711 .0155 .0088 |
|
O3 .7776 .1089 .25 .0085 |
|
O4 .6720 .3299 .0184 .0083 |
|
O5 .5850 .1031 .25 .0082 |
|
O6 .6028 .0208 .75 .0128 |
|
O7 .7983 .1113 .75 .0094 |
|
H .746 .070 .75 .05 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-600, Crystal at room temperature, annealed at 600 C for 48 hrs |
|
_database_code_amcsd 0002851 |
|
12.993 8.864 5.837 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81602 .37350 .75 .98 .0102 |
|
MnA .81602 .37350 .75 .02 .0102 |
|
FeM1 .88944 .05336 -.00094 .0086 |
|
MnM2 .93451 .73764 .25 .72 .0092 |
|
FeM2 .93451 .73764 .25 .28 .0092 |
|
Si1 .9623 .3655 .25 .0069 |
|
Si2 .6829 .2303 .25 .0071 |
|
O1 .0132 .0229 .75 .0127 |
|
O2 .9393 .2699 .0151 .0105 |
|
O3 .7809 .1111 .25 .0085 |
|
O4 .6734 .3326 .0184 .0094 |
|
O5 .5880 .1054 .25 .0111 |
|
O6 .5995 .0195 .75 .0172 |
|
O7 .8026 .1140 .75 .0121 |
|
H .788 .058 .75 .07 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-650, Crystal at room temperature, annealed at 650 C for 48 hrs |
|
_database_code_amcsd 0002852 |
|
12.983 8.868 5.822 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81841 .37552 .75 .98 .0108 |
|
MnA .81841 .37552 .75 .02 .0108 |
|
FeM1 .88865 .05553 -.00472 .0081 |
|
MnM2 .93070 .73692 .25 .72 .0094 |
|
FeM2 .93070 .73692 .25 .28 .0094 |
|
Si1 .9647 .3644 .25 .0075 |
|
Si2 .6853 .2333 .25 .0066 |
|
O1 .0149 .0214 .75 .0112 |
|
O2 .9423 .2690 .0147 .0103 |
|
O3 .7832 .1139 .25 .0092 |
|
O4 .6757 .3351 .0168 .0101 |
|
O5 .5908 .1083 .25 .0109 |
|
O6 .5959 .0184 .75 .0173 |
|
O7 .8067 .1147 .75 .0113 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-675, Crystal at room temperature, annealed at 675 C for 48 hrs |
|
_database_code_amcsd 0002853 |
|
12.992 8.869 5.820 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81901 .37614 .75 .98 .0114 |
|
MnA .81901 .37614 .75 .02 .0114 |
|
FeM1 .88846 .05634 -.00567 .0081 |
|
MnM2 .92967 .73665 .25 .72 .0097 |
|
FeM2 .92967 .73665 .25 .28 .0097 |
|
Si1 .9654 .3644 .25 .0080 |
|
Si2 .6861 .2343 .25 .0065 |
|
O1 .0154 .0212 .75 .0114 |
|
O2 .9430 .2687 .0147 .0109 |
|
O3 .7838 .1148 .25 .0095 |
|
O4 .6761 .3359 .0164 .0103 |
|
O5 .5917 .1089 .25 .0107 |
|
O6 .5951 .0183 .75 .0182 |
|
O7 .8074 .1149 .75 .0110 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Bonazzi P, Bindi L |
|
American Mineralogist 87 (2002) 845-852 |
|
Structural properties and heat-induced oxidation-dehydrogenation of |
|
manganoan ilvaite from perda Niedda mine, Sardinia, Italy |
|
Sample: PN6-690, Crystal at room temperature, annealed at 690 C for 48 hrs |
|
_database_code_amcsd 0002854 |
|
13.015 8.873 5.816 90 90 90 Pnam |
|
atom x y z occ Uiso |
|
CaA .81955 .37599 .75 .98 .0132 |
|
MnA .81955 .37599 .75 .02 .0132 |
|
FeM1 .88830 .05682 -.00600 .0094 |
|
MnM2 .92869 .73676 .25 .72 .01110 |
|
FeM2 .92869 .73676 .25 .28 .01110 |
|
Si1 .9666 .3638 .25 .0095 |
|
Si2 .6869 .2349 .25 .0073 |
|
O1 .0162 .0198 .75 .0137 |
|
O2 .9439 .2683 .0143 .0125 |
|
O3 .7850 .1144 .25 .0120 |
|
O4 .6761 .3358 .0159 .0135 |
|
O5 .5922 .1091 .25 .0128 |
|
O6 .5928 .0181 .75 .0219 |
|
O7 .8095 .1151 .75 .0114 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Cinco Villas X-2 |
|
_database_code_amcsd 0006537 |
|
13.006 8.808 5.858 90 90.31 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81287 .37026 .75330 .60 |
|
FeM(1,1) .89018 .04952 .00719 .98 .54 |
|
MgM(1,1) .89018 .04952 .00719 .02 .54 |
|
FeM(1,2) .89003 .05202 .49290 .91 .52 |
|
AlM(1,2) .89003 .05202 .49290 .09 .52 |
|
FeM2 .94077 .74012 .24857 .90 .55 |
|
MnM2 .94077 .74012 .24857 .10 .55 |
|
Si1 .95951 .36858 .24920 .38 |
|
Si2 .67950 .22718 .25221 .39 |
|
O1 .00997 .02960 .73627 .74 |
|
O(2,1) .93719 .27247 .01617 .59 |
|
O(2,2) .93539 .27243 .48228 .56 |
|
O3 .77758 .10909 .25666 .56 |
|
O(4,1) .67137 .32746 .01901 .61 |
|
O(4,2) .67059 .33169 .48166 .57 |
|
O5 .58489 .10060 .25347 .53 |
|
O6 .60186 .02562 .75206 .74 |
|
O7 .79826 .10932 .74367 .56 |
|
H .74387 .07248 .74665 3.53 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Cinco Villas X-3 |
|
_database_code_amcsd 0006538 |
|
13.014 8.811 5.852 90 90.07 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81281 .37027 .75054 .64 |
|
FeM(1,1) .89015 .05056 .00723 .97 .54 |
|
MgM(1,1) .89015 .05056 .00723 .02 .54 |
|
FeM(1,2) .89004 .05102 .49284 .91 .54 |
|
AlM(1,2) .89004 .05102 .49284 .09 .54 |
|
FeM2 .94078 .74002 .24978 .90 .56 |
|
MnM2 .94078 .74002 .24978 .10 .56 |
|
Si1 .95959 .36858 .25003 .41 |
|
Si2 .67946 .22716 .25048 .40 |
|
O1 .01000 .02948 .74689 .90 |
|
O(2,1) .93655 .27239 .01681 .61 |
|
O(2,2) .93605 .27229 .48288 .58 |
|
O3 .77749 .10947 .25167 .62 |
|
O(4,1) .67091 .32906 .01912 .63 |
|
O(4,2) .67074 .32998 .48142 .62 |
|
O5 .58487 .10085 .25111 .53 |
|
O6 .60170 .02555 .74962 .78 |
|
O7 .79821 .10881 .74916 .63 |
|
H .74548 .06407 .73988 2.04 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Seriphos X-3.1 |
|
_database_code_amcsd 0006539 |
|
13.013 8.802 5.857 90 90.28 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81274 .37021 .75348 .59 |
|
FeM(1,1) .89014 .04958 .00758 .98 .51 |
|
MgM(1,1) .89014 .04958 .00758 .02 .51 |
|
FeM(1,2) .88993 .05222 .49237 .95 .52 |
|
AlM(1,2) .88993 .05222 .49237 .05 .52 |
|
FeM2 .94105 .74026 .24859 .98 .55 |
|
MnM2 .94105 .74026 .24859 .02 .55 |
|
Si1 .95956 .36897 .24916 .38 |
|
Si2 .67934 .22717 .25225 .37 |
|
O1 .00965 .03024 .73575 .63 |
|
O(2,1) .93716 .27253 .01596 .55 |
|
O(2,2) .93533 .27308 .48212 .57 |
|
O3 .77743 .10920 .25698 .52 |
|
O(4,1) .67110 .32749 .01885 .58 |
|
O(4,2) .67040 .33146 .48210 .61 |
|
O5 .58477 .10074 .25389 .52 |
|
O6 .60150 .02631 .75219 .72 |
|
O7 .79811 .10891 .74316 .57 |
|
H .74290 .07049 .73277 2.16 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Seriphos X-3.2 |
|
_database_code_amcsd 0006540 |
|
13.008 8.802 5.855 90 90.27 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81274 .37022 .75346 .59 |
|
FeM(1,1) .89013 .04965 .00750 .98 .55 |
|
MgM(1,1) .89013 .04965 .00750 .02 .55 |
|
FeM(1,2) .88993 .05218 .49243 .96 .51 |
|
AlM(1,2) .88993 .05218 .49243 .05 .51 |
|
FeM2 .94104 .74022 .24861 .92 .55 |
|
MnM2 .94104 .74022 .24861 .01 .55 |
|
CaM2 .94104 .74022 .24861 .03 .55 |
|
Si1 .95961 .36890 .24914 .38 |
|
Si2 .67941 .22729 .25224 .39 |
|
O1 .00989 .03006 .73592 .68 |
|
O(2,1) .93733 .27242 .01646 .56 |
|
O(2,2) .93537 .27271 .48175 .57 |
|
O3 .77729 .10923 .25667 .55 |
|
O(4,1) .67143 .32756 .01891 .57 |
|
O(4,2) .67057 .33168 .48184 .57 |
|
O5 .58492 .10066 .25349 .56 |
|
O6 .60174 .02627 .75230 .76 |
|
O7 .79826 .10911 .74343 .60 |
|
H .74494 .06949 .75518 2.41 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Oridda X-2.3 |
|
_database_code_amcsd 0006541 |
|
12.993 8.825 5.846 90 90.03 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81235 .36834 .75013 .90 .70 |
|
Mn .81235 .36834 .75013 .09 .70 |
|
Mg .81235 .36834 .75013 .01 .70 |
|
FeM(1,1) .88978 .04999 .00708 .92 .56 |
|
MnM(1,1) .88978 .04999 .00708 .07 .56 |
|
MgM(1,1) .88978 .04999 .00708 .01 .56 |
|
FeM(1,2) .88976 .05010 .49295 .92 .57 |
|
MnM(1,2) .88976 .05010 .49295 .06 .57 |
|
AlM(1,2) .88976 .05010 .49295 .01 .57 |
|
FeM2 .94081 .73950 .24993 .64 .60 |
|
MnM2 .94081 .73950 .24993 .36 .60 |
|
Si1 .95813 .36819 .24996 .44 |
|
Si2 .67920 .22555 .24996 .45 |
|
O1 .00945 .02719 .74912 .92 |
|
O(2,1) .93515 .27233 .01585 .67 |
|
O(2,2) .93495 .27229 .48408 .68 |
|
O3 .77630 .10594 .25002 .73 |
|
O(4,1) .67140 .32857 .01843 .67 |
|
O(4,2) .67154 .32878 .48137 .66 |
|
O5 .58368 .10080 .25005 .62 |
|
O6 .60346 .02419 .75038 .90 |
|
O7 .79809 .11024 .74959 .66 |
|
H .74640 .06418 .74611 5.98 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Oridda X-3.3 |
|
_database_code_amcsd 0006542 |
|
13.006 8.842 5.844 90 90.19 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81240 .37002 .75248 .96 .65 |
|
Mn .81240 .37002 .75248 .02 .65 |
|
Mg .81240 .37002 .75248 .01 .65 |
|
FeM(1,1) .89018 .04958 .00673 .91 .54 |
|
MnM(1,1) .89018 .04958 .00673 .08 .54 |
|
FeM(1,2) .89011 .05121 .49363 .96 .54 |
|
MnM(1,2) .89011 .05121 .49363 .04 .54 |
|
AlM(1,2) .89011 .05121 .49363 .01 .54 |
|
FeM2 .93992 .73912 .24874 .58 .58 |
|
MnM2 .93992 .73912 .24874 .42 .58 |
|
Si1 .95890 .36733 .24970 .41 |
|
Si2 .67967 .22661 .25158 .40 |
|
O1 .00947 .02678 .74135 .81 |
|
O(2,1) .93675 .27156 .01537 .61 |
|
O(2,2) .93547 .27193 .48362 .61 |
|
O3 .77715 .10809 .25441 .60 |
|
O(4,1) .67183 .32790 .01872 .58 |
|
O(4,2) .67103 .33069 .48192 .60 |
|
O5 .58430 .10168 .25225 .57 |
|
O6 .60319 .02255 .75146 .87 |
|
O7 .79794 .11001 .74613 .60 |
|
H .74617 .06107 .75287 4.49 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Oridda X-3.4 |
|
Note: O(2,1) y-coordinate changed in order to match reported bond lengths |
|
_database_code_amcsd 0006543 |
|
13.009 8.838 5.843 90 90.16 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81294 .36997 .75199 .96 .60 |
|
Mn .81294 .36997 .75199 .02 .60 |
|
Mg .81294 .36997 .75199 .01 .60 |
|
FeM(1,1) .89018 .04974 .00664 .92 .50 |
|
MnM(1,1) .89018 .04974 .00664 .08 .50 |
|
FeM(1,2) .89012 .05101 .49354 .95 .50 |
|
MnM(1,2) .89012 .05101 .49354 .04 .50 |
|
AlM(1,2) .89012 .05101 .49354 .01 .50 |
|
FeM2 .93993 .73913 .24896 .58 .53 |
|
MnM2 .93993 .73913 .24896 .42 .53 |
|
Si1 .95888 .36741 .24976 .37 |
|
Si2 .67969 .22656 .25131 .36 |
|
O1 .00952 .02681 .74280 .80 |
|
O(2,1) .93673 .27190 .01562 .54 |
|
O(2,2) .93572 .27185 .48352 .58 |
|
O3 .77704 .10783 .25363 .59 |
|
O(4,1) .67167 .32807 .01898 .55 |
|
O(4,2) .67129 .33032 .48157 .56 |
|
O5 .58444 .10175 .25188 .54 |
|
O6 .60307 .02253 .75122 .84 |
|
O7 .79805 .11013 .74626 .58 |
|
H .75081 .07153 .75901 5.49 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Carrozzini B |
| |
European Journal of Mineralogy 6 (1994) 465-479 |
|
Crystal structure refinements of ilvaite: new relationships |
|
between chemical composition and crystallographic parameters |
|
Sample: Rio Marina X |
|
_database_code_amcsd 0006544 |
|
13.012 8.809 5.849 90 90.02 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .81278 .37024 .75039 .64 |
|
FeM(1,1) .89015 .05073 .00773 .97 .57 |
|
MgM(1,1) .89015 .05073 .00773 .03 .57 |
|
FeM(1,2) .89010 .05099 .49227 .96 .60 |
|
AlM(1,2) .89010 .05099 .49227 .04 .60 |
|
FeM2 .94082 .74010 .24982 .92 .61 |
|
MnM2 .94082 .74010 .24982 .08 .61 |
|
Si1 .95948 .36887 .24998 .42 |
|
Si2 .67939 .22717 .25025 .43 |
|
O1 .00995 .02989 .74868 .90 |
|
O(2,1) .93619 .27203 .01701 .62 |
|
O(2,2) .93611 .27192 .48285 .59 |
|
O3 .77741 .10968 .25054 .63 |
|
O(4,1) .67086 .32954 .01833 .64 |
|
O(4,2) .67082 .33004 .48163 .63 |
|
O5 .58484 .10091 .25027 .58 |
|
O6 .60174 .02566 .75030 .80 |
|
O7 .79840 .10925 .74904 .63 |
|
H .74451 .06193 .74989 2.42 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 5 K |
|
_database_code_amcsd 0007361 |
|
13.0229 8.7977 5.8428 90 90.234 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8134 .3705 .7313 1.90 |
|
FeM11 .8890 .0554 .0101 .48 |
|
FeM12 .8896 .0470 .4944 .48 |
|
FeM2 .9410 .7438 .2416 .925 .63 |
|
MnM2 .9410 .7438 .2416 .075 .63 |
|
Si1 .9649 .3681 .2223 .56 |
|
Si2 .6792 .2291 .2561 .56 |
|
O1 .0102 .0285 .7339 .90 |
|
O21 .9379 .2731 .0111 .90 |
|
O22 .9339 .2725 .4853 .90 |
|
O5 .5857 .1030 .2607 .90 |
|
O6 .6004 .0260 .7526 .90 |
|
O3 .7784 .1086 .2639 .90 |
|
O41 .6670 .3280 .0159 .90 |
|
O42 .6716 .3368 .4790 .90 |
|
O7 .7977 .1051 .7381 .90 |
|
H .7336 .0610 .7386 1.48 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 80 K |
|
_database_code_amcsd 0007362 |
|
13.0230 8.7994 5.8422 90 90.231 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8128 .3693 .7364 1.67 |
|
FeM11 .8888 .0553 .0088 .975 .48 |
|
MnM11 .8888 .0553 .0088 .025 .48 |
|
FeM12 .8889 .0471 .4920 .95 .48 |
|
MnM12 .8889 .0471 .4920 .05 .48 |
|
FeM2 .9413 .7426 .2437 .9 .52 |
|
MnM2 .9413 .7426 .2437 .1 .52 |
|
Si1 .9623 .3662 .2261 .80 |
|
Si2 .6784 .2300 .2540 .80 |
|
O1 .0098 .0291 .7319 1.01 |
|
O21 .9380 .2730 .0139 1.01 |
|
O22 .9343 .2750 .4863 1.01 |
|
O5 .5853 .1028 .2606 1.01 |
|
O6 .6006 .0248 .7525 1.01 |
|
O3 .7781 .1087 .2586 1.01 |
|
O41 .6676 .3307 .0167 1.01 |
|
O42 .6726 .3334 .4770 1.01 |
|
O7 .7956 .1047 .7380 1.01 |
|
H .7375 .0605 .7412 1.62 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 150 K |
|
_database_code_amcsd 0007363 |
|
13.0244 8.8006 5.8445 90 90.233 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8141 .3683 .7489 2.49 |
|
FeM11 .8883 .0520 .0101 .925 .66 |
|
MnM11 .8883 .0520 .0101 .075 .66 |
|
FeM12 .8904 .0502 .4891 .975 .66 |
|
MnM12 .8904 .0502 .4891 .025 .66 |
|
FeM2 .9414 .7444 .2496 .9 .54 |
|
MnM2 .9414 .7444 .2496 .1 .54 |
|
Si1 .9596 .3675 .2426 1.04 |
|
Si2 .6773 .2296 .2471 1.04 |
|
O1 .0066 .0262 .7319 1.46 |
|
O21 .9376 .2727 .0117 1.46 |
|
O22 .9333 .2731 .4856 1.46 |
|
O5 .5855 .1036 .2584 1.46 |
|
O6 .6002 .0271 .7520 1.46 |
|
O3 .7776 .1078 .2562 1.46 |
|
O41 .6684 .3312 .0162 1.46 |
|
O42 .6721 .3311 .4789 1.46 |
|
O7 .7961 .1060 .7425 1.46 |
|
H .7377 .0607 .7378 2.04 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Hewat A W, Marezio M |
| |
Physics and Chemistry of Minerals 11 (1984) 67-74 |
|
A neutron powder diffraction study of the crystal and |
|
magnetic structures of ilvaite from 305 K to 5 K - a mixed |
|
valence iron silicate with an electronic transition |
|
Sample: T = 305 K |
|
_database_code_amcsd 0007364 |
|
13.0207 8.8121 5.8609 90 90.249 90 P2_1/a |
|
atom x y z occ Biso |
|
Ca .8092 .3662 .7558 1.63 |
|
FeM11 .8890 .0494 .0095 .95 .63 |
|
MnM11 .8890 .0494 .0095 .05 .63 |
|
FeM12 .8900 .0548 .4903 .95 .63 |
|
MnM12 .8900 .0548 .4903 .05 .63 |
|
FeM2 .9406 .7396 .2481 .85 .00 |
|
MnM2 .9406 .7396 .2481 .15 .00 |
|
Si1 .9585 .3669 .2451 1.57 |
|
Si2 .6785 .2260 .2464 1.57 |
|
O1 .0085 .0306 .7309 1.57 |
|
O21 .9348 .2736 .0106 1.57 |
|
O22 .9363 .2751 .4795 1.57 |
|
O5 .5854 .1004 .2605 1.57 |
|
O6 .6006 .0214 .7543 1.57 |
|
O3 .7770 .1098 .2545 1.57 |
|
O41 .6721 .3277 .0191 1.57 |
|
O42 .6709 .3320 .4771 1.57 |
|
O7 .7963 .1069 .7492 1.57 |
|
H .7355 .0621 .7402 3.06 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007453 |
|
13.0387 8.8204 5.8640 90 90.266 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89019 .04983 .00727 .0072 .0067 .0064 .0086 -.0002 -.0003 .0006 |
|
FeAm .89004 .05172 .49272 .0067 .0060 .0061 .0080 -.0002 .0003 -.0004 |
|
FeB .94063 .73996 .24886 .0076 .0081 .0061 .0087 -.0007 -.0001 -.0003 |
|
Ca .81296 .37035 .75267 .0077 .0066 .0060 .0107 .0006 .0000 -.0001 |
|
Si1 .95955 .36831 .24296 .0052 .0054 .0047 .0057 .0000 .0003 .0002 |
|
Si2 .67949 .22724 .25156 .0053 .0047 .0055 .0058 .0002 .0001 .0001 |
|
O1 .00986 .02900 .73935 .0102 .0079 .0095 .0134 .0017 -.0005 -.0002 |
|
O2o .93712 .27206 .01614 .0076 .0090 .0069 .0072 -.0009 -.0003 -.0014 |
|
O2m .93547 .27264 .48315 .0080 .0089 .0075 .0077 -.0011 -.0006 .0006 |
|
O3 .77717 .10951 .25521 .0072 .0057 .0064 .0097 .0017 .0003 -.0001 |
|
O4o .67137 .32852 .01910 .0078 .0087 .0069 .0079 .0000 .0004 .0007 |
|
O4m .67068 .33130 .48206 .0080 .0086 .0075 .0080 .0000 .0005 -.0020 |
|
O5 .58481 .10087 .25308 .0074 .0051 .0064 .0107 .0001 .0001 -.0017 |
|
O6 .60193 .02508 .75216 .0104 .0075 .0065 .0174 -.0022 .0004 .0008 |
|
OH7 .79767 .10973 .74510 .0077 .0069 .0082 .0081 .0011 .0009 .0001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 320 K |
|
_database_code_amcsd 0007454 |
|
13.0398 8.8217 5.8644 90 90.244 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89024 .05003 .00716 .0079 .0074 .0073 .0091 -.0001 -.0005 .0007 |
|
FeAm .89007 .05154 .49299 .0076 .0072 .0068 .0088 -.0001 .0003 -.0007 |
|
FeB .94058 .73980 .24900 .0085 .0089 .0070 .0096 -.0007 -.0001 -.0001 |
|
Ca .81289 .37050 .75215 .0086 .0076 .0068 .0114 .0005 -.0001 .0000 |
|
Si1 .95949 .36835 .24943 .0060 .0064 .0059 .0058 .0001 -.0001 -.0001 |
|
Si2 .67946 .22724 .25129 .0059 .0060 .0055 .0063 .0006 .0001 -.0001 |
|
O1 .00994 .02927 .74147 .0108 .0087 .0091 .0149 .0016 -.0010 .0002 |
|
O2o .93690 .27210 .01664 .0084 .0095 .0089 .0070 -.0020 -.0012 .0018 |
|
O2m .93553 .27220 .48305 .0080 .0096 .0071 .0074 -.0017 .0005 .0013 |
|
O3 .77724 .10954 .25435 .0094 .0082 .0068 .0104 .0016 -.0003 -.0006 |
|
O4o .67128 .32886 .01924 .0089 .0099 .0078 .0090 -.0005 -.0001 .0004 |
|
O4m .67086 .33099 .48207 .0090 .0114 .0070 .0086 .0021 -.0005 -.0016 |
|
O5 .58489 .10080 .25203 .0082 .0054 .0074 .0121 .0002 -.0004 -.0008 |
|
O6 .60183 .02472 .75188 .0112 .0098 .0073 .0166 -.0018 .0002 .0003 |
|
OH7 .79822 .10942 .74629 .0086 .0078 .0090 .0091 .0004 -.0004 .0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 340 K |
|
_database_code_amcsd 0007455 |
|
13.0466 8.8268 5.8647 90 90.124 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89022 .05037 .00712 .0084 .0082 .0083 .0088 -.0001 -.0005 .0006 |
|
FeAm .89011 .05127 .49289 .0081 .0080 .0079 .0085 -.0002 .0005 -.0008 |
|
FeB .94053 .73975 .24935 .0089 .0097 .0081 .0091 -.0006 -.0001 -.0002 |
|
Ca .81296 .37036 .75122 .0091 .0086 .0077 .0113 .0008 -.0001 -.0001 |
|
Si1 .95950 .36829 .24980 .0060 .0065 .0061 .0055 .0001 -.0002 -.0002 |
|
Si2 .67950 .22704 .25058 .0063 .0065 .0065 .0059 .0005 -.0003 .0000 |
|
O1 .01030 .02886 .74514 .0118 .0101 .0106 .0149 .0025 -.0006 .0014 |
|
O2o .93663 .27240 .01596 .0085 .0097 .0097 .0062 -.0014 .0001 -.0012 |
|
O2m .93591 .27184 .48365 .0086 .0110 .0097 .0053 -.0012 -.0002 .0015 |
|
O3 .77721 .10951 .25205 .0086 .0079 .0081 .0101 .001 .0003 .0001 |
|
O4o .67103 .32924 .01881 .0091 .0105 .0092 .0077 .0002 .0004 .0006 |
|
O4m .67094 .33020 .48194 .0093 .0112 .0094 .0076 .0007 -.0005 -.0020 |
|
O5 .58484 .10095 .25066 .0089 .0079 .0089 .0099 .0011 -.0003 .0001 |
|
O6 .60165 .02469 .75094 .0116 .0103 .0093 .0154 -.0024 .0005 .0007 |
|
OH7 .79813 .10918 .74803 .0087 .0091 .0088 .0085 .0006 -.0003 -.0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 360 K |
|
_database_code_amcsd 0007456 |
|
13.0497 8.8291 5.8652 90 90.029 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89027 .05067 .00689 .0095 .0109 .0087 .0090 -.0001 -.0008 .0009 |
|
FeAm .89017 .05094 .49302 .0092 .0107 .0085 .0086 -.0003 .0004 -.0005 |
|
FeB .94047 .73949 .24974 .0102 .0128 .0087 .0093 -.0007 -.0003 -.0002 |
|
Ca .81298 .37052 .75032 .0102 .0112 .0082 .0114 .0010 -.0006 .0000 |
|
Si1 .95956 .36835 .24987 .0069 .0089 .0068 .0052 .0000 -.0002 -.0004 |
|
Si2 .67949 .22708 .25028 .0072 .0092 .0071 .0055 .0003 -.0004 .0003 |
|
O1 .00982 .02881 .74902 .0137 .0146 .0116 .0149 .0004 .0000 -.0003 |
|
O2o .93645 .27245 .01641 .0093 .0124 .0102 .0053 -.0013 .0006 -.0014 |
|
O2m .93615 .27195 .48393 .0090 .0121 .0102 .0049 -.0005 -.0008 .0015 |
|
O3 .77704 .10967 .25046 .0096 .0102 .0092 .0097 .0019 -.0005 -.0006 |
|
O4o .67093 .32970 .01853 .0096 .0117 .0091 .0082 .0003 .0000 .0013 |
|
O4m .67097 .32959 .48165 .0104 .0127 .0110 .0076 .0008 -.0001 -.0026 |
|
O5 .58527 .10120 .25028 .0094 .0105 .0071 .0109 .0017 .0004 -.0006 |
|
O6 .60194 .02447 .74977 .0128 .0129 .0102 .0154 -.0028 -.0003 -.0004 |
|
OH7 .79794 .10926 .74962 .0097 .0113 .0090 .0090 .0014 .0007 .0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 380 K |
|
_database_code_amcsd 0007457 |
|
13.05330 8.83450 5.86740 90 90 90 Pnam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89027 .05075 .00665 .0089 .0087 .0087 .0094 -.0001 -.0007 .0008 |
|
FeB .94035 .73943 .25 .0095 .0106 .0086 .0095 -.0006 0 0 |
|
Ca .81299 .37056 .75 .0097 .0089 .0082 .0121 .0007 0 0 |
|
Si1 .95958 .36809 .25 .0063 .0068 .0067 .0055 .0001 0 0 |
|
Si2 .67942 .22704 .25 .0063 .0067 .0068 .0057 .0006 0 0 |
|
O1 .01020 .02930 .75 .0131 .0137 .0112 .0144 .0003 0 0 |
|
O2o .93631 .27187 .01664 .0091 .0104 .0098 .0072 -.0013 -.0001 -.0017 |
|
O3 .77705 .10968 .25 .0094 .0097 .0088 .0097 .0011 0 0 |
|
O4o .67107 .32947 .01850 .0098 .0107 .0108 .0080 .0001 .0004 .0016 |
|
O5 .58481 .10132 .25 .0089 .0083 .0091 .0095 .0005 0 0 |
|
O6 .60190 .02427 .75 .0127 .0116 .0089 .0177 -.0029 0 0 |
|
OH7 .79761 .10879 .75 .0088 .0090 .0094 .0081 .0015 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 400 K |
|
_database_code_amcsd 0007458 |
|
13.0531 8.8344 5.8692 90 90 90 Pnam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89033 .05069 .00646 .0093 .0093 .0090 .0097 -.0002 -.0008 .0010 |
|
FeB .94032 .73939 .25 .0101 .0111 .0090 .0104 -.0007 0 0 |
|
Ca .81294 .37062 .75 .0102 .0095 .0085 .0127 .0009 0 0 |
|
Si1 .95960 .36816 .25 .0065 .0071 .0068 .0059 0 0 0 |
|
Si2 .67956 .22704 .25 .0067 .0072 .0069 .0062 .0008 0 0 |
|
O1 .01034 .02908 .75 .0131 .0139 .0113 .0143 .0014 0 0 |
|
O2o .93618 .27203 .01676 .0094 .0120 .0093 .0071 -.0023 -.0007 -.0019 |
|
O3 .77722 .10929 .25 .0094 .0076 .0094 .0113 .0020 0 0 |
|
O4o .67096 .32975 .01886 .0104 .0118 .0098 .0098 .0006 .0007 .0015 |
|
O5 .58469 .10115 .25 .0092 .0076 .0084 .0118 .0005 0 0 |
|
O6 .60171 .02444 .75 .0133 .0122 .0096 .0183 -.0027 0 0 |
|
OH7 .79764 .10918 .75 .0095 .0105 .0095 .0088 .0005 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
|
Ilvaite |
|
Beran A, Bittner H |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 21 (1974) 11-29 |
|
Untersuchungen zur kristallchemie des ilvaits |
|
_database_code_amcsd 0015644 |
|
8.800 13.019 5.852 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Fe1 .05099 .11001 .00789 .0015 .0007 .0038 .0000 .0003 .0000 |
|
Fe2 .74029 .05888 .25 .0020 .0009 .0053 -.0001 0 0 |
|
Ca .37056 .18712 .75 .0018 .0010 .0057 -.0001 0 0 |
|
Si1 .36913 .04051 .25 .0014 .0010 .0016 -.0001 0 0 |
|
Si2 .22740 .32012 .25 .0025 .0005 .0044 -.0002 0 0 |
|
O1 .0303 -.0092 .75 .0027 .0015 .0101 -.0005 0 0 |
|
O2 .2731 .0642 .0182 .0016 .0011 .0034 .0001 .0009 -.0013 |
|
O3 .1086 .2212 .25 .0012 .0010 .0085 .0000 0 0 |
|
O4 .3287 .3293 .0200 .0022 .0007 .0074 -.0002 -.0001 -.0005 |
|
O5 .1020 .4160 .25 .0022 .0011 .0001 .0002 0 0 |
|
O6 .0269 .3987 .75 .0042 .0004 .0132 .0000 0 0 |
|
OH7 .1097 .2034 .75 .0033 .0003 .0043 .0000 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
