|
Pyrope |
 |
Merli M, Ungaretti L, Oberti R |
 |
American Mineralogist 85 (2000) 532-542 |
|
Leverage analysis and structure refinement of minerals |
|
Sample: from Dora Maira 3 |
|
_database_code_amcsd 0002417 |
|
11.4573 11.4573 11.4573 90 90 90 Ia-3d |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg .125 0 .25 .00490 .01063 .01063 0 0 .00281 |
|
Al 0 0 0 .00377 .00377 .00377 .00001 .00001 .00001 |
|
Si .375 0 .25 .00304 .00354 .00354 0 0 0 |
|
O .0330 .0503 .6533 .00551 .00674 .00443 .00078 -.00118 -.00017 |
|
|
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View JMOL 3-D Structure
|
| |
|
Tremolite |
|
Merli M, Ungaretti L, Oberti R |
|
American Mineralogist 85 (2000) 532-542 |
|
Leverage analysis and structure refinement of minerals |
|
Sample: from Val Tremola 9527 |
|
_database_code_amcsd 0002418 |
|
9.8359 18.0450 5.2752 90 104.750 90 C2/m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
SiT1 .2806 .0839 .2972 .00421 .00403 .00460 -.00037 .00105 -.00017 |
|
SiT2 .2884 .1711 -.1953 .00423 .00464 .00443 -.00078 .00124 -.00018 |
|
MgM1 0 .0878 .5 .00656 .00535 .00577 0 .00191 0 |
|
MgM2 0 .1765 0 .00608 .00557 .00628 0 .00190 0 |
|
MgM3 0 0 0 .00656 .00491 .00576 0 .00125 0 |
|
CaM4 0 .2780 .5 .00970 .00605 .01011 0 .00610 0 |
|
H .196 0 .764 .00015 |
|
O1 .1119 .0857 .2180 .00447 .00607 .00649 -.00030 .00117 -.00019 |
|
O2 .1187 .1709 .7244 .00459 .00722 .00646 -.00037 .00140 -.00045 |
|
O3 .1085 0 .7155 .00834 .00656 .00733 0 .00218 0 |
|
O4 .1351 .2519 .2069 .00872 .00579 .00860 -.00276 .00313 -.00083 |
|
O5 .3466 .1344 .1005 .00664 .00921 .00646 -.00065 .00165 .00271 |
|
O6 .3440 .1188 .5891 .00680 .00878 .00592 .00016 .00139 -.00256 |
|
O7 .3377 0 .2928 .00787 .00407 .01318 0 .00294 0 |
|
|
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|
| |
|
Olivine |
| |
Merli M, Oberti R, Caucia F, Ungaretti L |
|
American Mineralogist 86 (2001) 55-65 |
|
Determination of site population in olivine: Warnings on X-ray data |
|
treatment and refinement |
|
Sample: F-refinement using CRYSTALS, the "best" model |
|
Fo92Fa08 |
|
_database_code_amcsd 0002600 |
|
4.7579 10.2151 5.9890 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .92 .00473 .00639 .00506 -.00015 -.00060 -.00109 |
|
Fe1 0 0 0 .08 .00473 .00639 .00506 -.00015 -.00060 -.00109 |
|
Mg2 .9901 .2776 .25 .92 .00618 .00431 .00596 .00016 0 0 |
|
Fe2 .9901 .2776 .25 .08 .00618 .00431 .00596 .00016 0 0 |
|
Si .4267 .0943 .25 .00309 .00374 .00447 .00011 0 0 |
|
O1 .7659 .0917 .25 .00361 .00651 .00605 .00013 0 0 |
|
O2 .2208 .4475 .25 .00551 .00385 .00647 -.00008 0 0 |
|
O3 .2781 .1633 .0333 .00545 .00620 .00573 .00028 -.00015 .00156 |
|
|
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|
| |
|
Olivine |
| |
Merli M, Oberti R, Caucia F, Ungaretti L |
|
American Mineralogist 86 (2001) 55-65 |
|
Determination of site population in olivine: Warnings on X-ray data |
|
treatment and refinement |
|
Sample: F**2-refinement using SHELX-97 |
|
Fo92Fa08 |
|
_database_code_amcsd 0002602 |
|
4.7579 10.2151 5.9890 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .92 .00476 .00643 .00511 -.00014 -.00064 -.00110 |
|
Fe1 0 0 0 .08 .00476 .00643 .00511 .00014 -.00064 -.00110 |
|
Mg2 .9901 .2776 .25 .93 .00621 .00433 .00599 .00014 0 0 |
|
Fe2 .9901 .2776 .25 .07 .00621 .00433 .00599 .00014 0 0 |
|
Si .4267 .0943 .25 .00314 .00379 .00450 .00010 0 0 |
|
O1 .7661 .0917 .25 .00361 .00649 .00603 .00011 0 0 |
|
O2 .2208 .4475 .25 .00554 .00385 .00645 -.00010 0 0 |
|
O3 .2781 .1633 .0333 .00543 .00619 .00573 .00029 -.00015 .00154 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Merli M, Oberti R, Caucia F, Ungaretti L |
|
American Mineralogist 86 (2001) 55-65 |
|
Determination of site population in olivine: Warnings on X-ray data |
|
treatment and refinement |
|
Sample: F-refinement using CRYSTALS on the 2491 reflections with Fo/sFo>1 |
|
Fo92Fa08 |
|
_database_code_amcsd 0002603 |
|
4.7579 10.2151 5.9890 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .92 .00474 .00639 .00509 -.00014 -.00061 -.00110 |
|
Fe1 0 0 0 .08 .00474 .00639 .00509 -.00014 -.00061 -.00110 |
|
Mg2 .9901 .2776 .25 .93 .00618 .00432 .00596 .00017 0 0 |
|
Fe2 .9901 .2776 .25 .07 .00618 .00432 .00596 .00017 0 0 |
|
Si .4267 .0943 .25 .00309 .00374 .00447 .00011 0 0 |
|
O1 .7660 .0917 .25 .00361 .00651 .00605 .00013 0 0 |
|
O2 .2208 .4475 .25 .00551 .00385 .00647 -.00008 0 0 |
|
O3 .2781 .1633 .0333 .00545 .00620 .00573 .00027 -.00015 .00156 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Olivine |
| |
Merli M, Oberti R, Caucia F, Ungaretti L |
|
American Mineralogist 86 (2001) 55-65 |
|
Determination of site population in olivine: Warnings on X-ray data |
|
treatment and refinement |
|
Sample: F-refinement using CRYSTALS on the 463 reflections with sin(theta)/lambda>.7 |
|
Fo92Fa08 |
|
_database_code_amcsd 0002604 |
|
4.7579 10.2151 5.9890 90 90 90 Pbnm |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 0 .92 .00640 .00805 .00621 .00000 -.00060 -.00091 |
|
Fe1 0 0 0 .08 .00640 .00805 .00621 .00000 -.00060 -.00091 |
|
Mg2 .9904 .2776 .25 .93 .00810 .00640 .00728 .00013 0 0 |
|
Fe2 .9904 .2776 .25 .07 .00810 .00640 .00728 .00013 0 0 |
|
Si .4265 .0943 .25 .00480 .00585 .00579 .00000 0 0 |
|
O1 .7664 .0917 .25 .00670 .00850 .00720 .00000 0 0 |
|
O2 .2205 .4477 .25 .00730 .00610 .00720 .00070 0 0 |
|
O3 .2782 .1632 .0334 .00800 .00800 .00740 .00027 -.00007 .00120 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Periclase |
|
Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
| |
European Journal of Mineralogy 13 (2001) 871-881 |
|
Crystal-chemical reasons for the immiscibility of periclase and wustite |
|
under lithospheric P,T conditions |
|
Sample: Per.synt |
|
_database_code_amcsd 0006901 |
|
4.2113 4.2113 4.2113 90 90 90 Fm-3m |
|
atom x y z Biso |
|
Mg 0 0 0 .35 |
|
O .5 .5 .5 .36 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Periclase |
|
Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
| |
European Journal of Mineralogy 13 (2001) 871-881 |
|
Crystal-chemical reasons for the immiscibility of periclase and wustite |
|
under lithospheric P,T conditions |
|
Sample: Per.4041 |
|
_database_code_amcsd 0006902 |
|
4.2154 4.2154 4.2154 90 90 90 Fm-3m |
|
atom x y z occ Biso |
|
Mg 0 0 0 .974 .35 |
|
Fe 0 0 0 .026 .35 |
|
O .5 .5 .5 .36 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Periclase |
|
Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
| |
European Journal of Mineralogy 13 (2001) 871-881 |
|
Crystal-chemical reasons for the immiscibility of periclase and wustite |
|
under lithospheric P,T conditions |
|
Sample: Per.3363 |
|
_database_code_amcsd 0006903 |
|
4.2178 4.2178 4.2178 90 90 90 Fm-3m |
|
atom x y z occ Biso |
|
Mg 0 0 0 .958 .34 |
|
Fe 0 0 0 .042 .34 |
|
O .5 .5 .5 .37 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Periclase |
|
Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
| |
European Journal of Mineralogy 13 (2001) 871-881 |
|
Crystal-chemical reasons for the immiscibility of periclase and wustite |
|
under lithospheric P,T conditions |
|
Sample: after heating to 1100 deg C |
|
_database_code_amcsd 0006904 |
|
4.212 4.212 4.212 90 90 90 Fm-3m |
|
atom x y z occ Biso |
|
Mg 0 0 0 .99 .35 |
|
Fe 0 0 0 .01 .35 |
|
O .5 .5 .5 .36 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Magnesioferrite |
|
Boiocchi M, Caucia F, Merli M, Prella D, Ungaretti L |
| |
European Journal of Mineralogy 13 (2001) 871-881 |
|
Crystal-chemical reasons for the immiscibility of periclase and wustite |
|
under lithospheric P,T conditions |
|
Sample: after heating to 1100 deg C |
|
_database_code_amcsd 0006905 |
|
8.385 8.385 8.385 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
MgT .125 .125 .125 .30 .43 |
|
FeT .125 .125 .125 .70 .43 |
|
MgM .5 .5 .5 .37 .48 |
|
FeM .5 .5 .5 .63 .48 |
|
O .2566 .2566 .2566 .51 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Pigeonite |
|
Merli M, Camara F |
| |
European Journal of Mineralogy 15 (2003) 903-911 |
|
Topological analysis of the electron density of the clinopyroxene |
|
structure by the maximum entropy method: an exploratory study |
|
Sample: BTS-308 n.13 |
|
Note: Site occupancies are from personal communication with Camara, Dec 2003 |
|
_database_code_amcsd 0007018 |
|
9.716 8.948 5.250 90 108.49 90 P2_1/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 .25042 .65468 .23160 .7600 .00781 .00677 .00795 .00012 .00293 .00042 |
|
Fe2+M1 .25042 .65468 .23160 .2112 .00781 .00677 .00795 .00012 .00293 .00042 |
|
Fe3+M1 .25042 .65468 .23160 .0089 .00781 .00677 .00795 .00012 .00293 .00042 |
|
AlM1 .25042 .65468 .23160 .0031 .00781 .00677 .00795 .00012 .00293 .00042 |
|
MnM1 .25042 .65468 .23160 .0068 .00781 .00677 .00795 .00012 .00293 .00042 |
|
TiM1 .25042 .65468 .23160 .0099 .00781 .00677 .00795 .00012 .00293 .00042 |
|
MgM2 .25528 .01601 .22693 .1511 .00901 .00979 .00739 .00142 .00093 .00032 |
|
FeM2 .25528 .01601 .22693 .6338 .00901 .00979 .00739 .00142 .00093 .00032 |
|
MnM2 .25528 .01601 .22693 .0203 .00901 .00979 .00739 .00142 .00093 .00032 |
|
NaM2 .25488 .04381 .24617 .0029 .00901 .00979 .00739 .00142 .00093 .00032 |
|
CaM2 .25488 .04381 .24617 .1918 .00901 .00979 .00739 .00142 .00093 .00032 |
|
SiA .04270 .34048 .27686 .00590 .00580 .01012 -.00065 .00340 -.00066 |
|
SiB .54958 .83740 .23867 .97 .00629 .00617 .00772 -.00098 .00295 -.00094 |
|
AlB .54958 .83740 .23867 .03 .00629 .00617 .00772 -.00098 .00295 -.00094 |
|
O1A .86743 .33823 .16903 .00613 .00923 .00940 .00063 .00266 -.00006 |
|
O1B .37368 .83676 .13442 .00683 .00948 .00997 .00044 .00275 -.00037 |
|
O2A .12187 .49939 .33255 .01219 .00763 .01294 -.00284 .00609 -.00108 |
|
O2B .62955 .98749 .37462 .01409 .01096 .01890 -.00521 .00890 -.00627 |
|
O3A .10426 .26238 .57898 .00901 .02053 .01960 .00100 .00451 .01259 |
|
O3B .60501 .70835 .47992 .00830 .01959 .01190 .00085 .00365 .00703 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Pigeonite |
|
Merli M, Camara F |
| |
European Journal of Mineralogy 15 (2003) 903-911 |
|
Topological analysis of the electron density of the clinopyroxene |
|
structure by the maximum entropy method: an exploratory study |
|
Sample: Dien2 |
|
Note: c-cell parameter changed by personal communication with author, Dec 2003 |
|
_database_code_amcsd 0007019 |
|
9.651 8.846 5.252 90 108.38 90 P2_1/c |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgM1 .25087 .65380 .22285 .00629 .00653 .00510 .00011 .00159 .00059 |
|
MgM2 .25460 .01964 .22660 .85 .01058 .01924 .00766 .00418 .00203 .00455 |
|
CaM2 .25841 .01087 .20226 .15 .01058 .01924 .00766 .00418 .00203 .00455 |
|
SiA .04238 .34128 .28692 .00439 .00466 .00536 -.00038 .00218 -.00052 |
|
SiB .55079 .83812 .23265 .00491 .00481 .00547 -.00092 .00206 -.00075 |
|
O1A .86656 .33956 .17880 .00447 .00657 .00625 -.00012 .00095 -.00014 |
|
O1B .37434 .83961 .12751 .00535 .00832 .00567 -.00047 .00234 -.00077 |
|
O2A .12118 .50101 .32222 .00804 .00463 .00796 -.00132 .00253 .00072 |
|
O2B .63168 .98528 .38165 .01038 .00754 .01399 -.00322 .00693 -.00454 |
|
O3A .10512 .27501 .60186 .00514 .01205 .00830 .00057 .00219 .00593 |
|
O3B .60461 .70081 .46414 .00557 .01254 .00884 .00102 .00263 .00384 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Almandine |
|
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
| |
Physics and Chemistry of Minerals 22 (1995) 159-169 |
|
Local structural environment of calcium in garnets: |
|
A combined structure-refinement and XANES investigation |
|
Note: sample MP14 |
|
Locality: metasedimentary rocks of the Ivrea-Verbano Zone, Italy |
|
_database_code_amcsd 0007901 |
|
11.533 11.533 11.533 90 90 90 Ia-3d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaX .125 0 .25 .080 .56 .0006 .0013 .0013 0 0 .0000 |
|
Fe2+X .125 0 .25 .530 .56 .0006 .0013 .0013 0 0 .0000 |
|
Mn2+X .125 0 .25 .013 .56 .0006 .0013 .0013 0 0 .0000 |
|
MgX .125 0 .25 .373 .56 .0006 .0013 .0013 0 0 .0000 |
|
AlY 0 0 0 .995 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
|
CrY 0 0 0 .005 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
|
TiY 0 0 0 .005 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
|
SiZ .375 0 .25 .29 .0006 .0005 .0005 0 0 0 |
|
O .0339 .0489 .6529 .46 .0010 .0010 .0006 .0001 -.0002 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
| |
Physics and Chemistry of Minerals 22 (1995) 159-169 |
|
Local structural environment of calcium in garnets: |
|
A combined structure-refinement and XANES investigation |
|
Note: sample MP18 |
|
Locality: metasedimentary rocks of the Ivrea-Verbano Zone, Italy |
|
_database_code_amcsd 0007902 |
|
11.565 11.565 11.565 90 90 90 Ia-3d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaX .125 0 .25 .170 .70 .0008 .0016 .0016 0 0 .0000 |
|
Fe2+X .125 0 .25 .477 .70 .0008 .0016 .0016 0 0 .0000 |
|
Mn2+X .125 0 .25 .013 .70 .0008 .0016 .0016 0 0 .0000 |
|
MgX .125 0 .25 .340 .70 .0008 .0016 .0016 0 0 .0000 |
|
AlY 0 0 0 .44 .0008 .0008 .0008 .0000 .0000 .0000 |
|
SiZ .375 0 .25 .38 .0008 .0006 .0006 0 0 0 |
|
O .0343 .0484 .6529 .57 .0013 .0011 .0008 .0002 -.0002 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Almandine |
|
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
| |
Physics and Chemistry of Minerals 22 (1995) 159-169 |
|
Local structural environment of calcium in garnets: |
|
A combined structure-refinement and XANES investigation |
|
Note: sample MP12 |
|
Locality: metasedimentary rocks of the Ivrea-Verbano Zone, Italy |
|
_database_code_amcsd 0007903 |
|
11.571 11.571 11.571 90 90 90 Ia-3d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaX .125 0 .25 .170 .63 .0007 .0014 .0014 0 0 .0000 |
|
Fe2+X .125 0 .25 .520 .63 .0007 .0014 .0014 0 0 .0000 |
|
Mn2+X .125 0 .25 .013 .63 .0007 .0014 .0014 0 0 .0000 |
|
MgX .125 0 .25 .307 .63 .0007 .0014 .0014 0 0 .0000 |
|
AlY 0 0 0 .995 .34 .0006 .0006 .0006 .0000 .0000 .0000 |
|
TiY 0 0 0 .005 .34 .0006 .0006 .0006 .0000 .0000 .0000 |
|
SiZ .375 0 .25 .37 .0008 .0006 .0006 0 0 0 |
|
O .0344 .0486 .6528 .58 .0013 .0011 .0008 .0002 -.0002 .0001 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
|
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
| |
Physics and Chemistry of Minerals 22 (1995) 159-169 |
|
Local structural environment of calcium in garnets: |
|
A combined structure-refinement and XANES investigation |
|
Sample: SBB |
|
_database_code_amcsd 0007904 |
|
11.663 11.663 11.663 90 90 90 Ia-3d |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaX .125 0 .25 .463 .59 .0006 .0013 .0013 0 0 .0000 |
|
Fe2+X .125 0 .25 .153 .59 .0006 .0013 .0013 0 0 .0000 |
|
Mn2+X .125 0 .25 .003 .59 .0006 .0013 .0013 0 0 .0000 |
|
MgX .125 0 .25 .380 .59 .0006 .0013 .0013 0 0 .0000 |
|
AlY 0 0 0 .995 .38 .0007 .0007 .0007 .0000 .0000 .0000 |
|
Fe3+Y 0 0 0 .005 .38 .0007 .0007 .0007 .0000 .0000 .0000 |
|
SiZ .375 0 .25 .38 .0010 .0005 .0005 0 0 0 |
|
O .0355 .0469 .6524 .61 .0017 .0010 .0007 .0002 -.0003 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
| |
Physics and Chemistry of Minerals 22 (1995) 159-169 |
|
Local structural environment of calcium in garnets: |
|
A combined structure-refinement and XANES investigation |
|
Note: sample VOL |
|
Locality: Voltri, Liguria, Italy |
|
_database_code_amcsd 0007905 |
|
11.787 11.787 11.787 90 90 90 Ia-3d |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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CaX .125 0 .25 .713 .60 .0007 .0013 .0013 0 0 .0000 |
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Fe2+X .125 0 .25 .243 .60 .0007 .0013 .0013 0 0 .0000 |
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Mn2+X .125 0 .25 .013 .60 .0007 .0013 .0013 0 0 .0000 |
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MgX .125 0 .25 .030 .60 .0007 .0013 .0013 0 0 .0000 |
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AlY 0 0 0 .935 .45 .0008 .0008 .0008 .0000 .0000 .0000 |
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Fe3+Y 0 0 0 .060 .45 .0008 .0008 .0008 .0000 .0000 .0000 |
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TiY 0 0 0 .005 .45 .0008 .0008 .0008 .0000 .0000 .0000 |
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SiZ .375 0 .25 .34 .0008 .0005 .0005 0 0 0 |
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O .0372 .0462 .6521 .52 .0012 .0009 .0007 .0001 -.0001 .0001 |
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Grossular |
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Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
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Physics and Chemistry of Minerals 22 (1995) 159-169 |
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Local structural environment of calcium in garnets: |
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A combined structure-refinement and XANES investigation |
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Note: sample BRIC |
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Locality: Bric Canizzi, Liguria, Italy |
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_database_code_amcsd 0007906 |
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11.967 11.967 11.967 90 90 90 Ia-3d |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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CaX .125 0 .25 .963 .48 .0006 .0010 .0010 0 0 .0000 |
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Fe2+X .125 0 .25 .023 .48 .0006 .0010 .0010 0 0 .0000 |
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Mn2+X .125 0 .25 .013 .48 .0006 .0010 .0010 0 0 .0000 |
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AlY 0 0 0 .500 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
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Fe3+Y 0 0 0 .380 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
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Fe2+Y 0 0 0 .060 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
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TiY 0 0 0 .060 .39 .0007 .0007 .0007 .0000 .0000 .0000 |
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SiZ .375 0 .25 .34 .0005 .0006 .0006 0 0 0 |
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O .0387 .0469 .6532 .51 .0009 .0009 .0008 -.0003 .0001 .0001 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Grossular |
|
Quartieri S, Chaboy J, Merli M, Oberti R, Ungaretti L |
| |
Physics and Chemistry of Minerals 22 (1995) 159-169 |
|
Local structural environment of calcium in garnets: |
|
A combined structure-refinement and XANES investigation |
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Note: sample GRO |
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Locality: Val di Fassa, Italy |
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_database_code_amcsd 0007907 |
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11.871 11.871 11.871 90 90 90 Ia-3d |
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atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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CaX .125 0 .25 .967 .47 .0006 .0009 .0009 0 0 .0000 |
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Fe2+X .125 0 .25 .010 .47 .0006 .0009 .0009 0 0 .0000 |
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Mn2+X .125 0 .25 .003 .47 .0006 .0009 .0009 0 0 .0000 |
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MgX .125 0 .25 .020 .47 .0006 .0009 .0009 0 0 .0000 |
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AlY 0 0 0 .905 .38 .0007 .0007 .0007 .0000 .0000 .0000 |
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Fe3+Y 0 0 0 .095 .38 .0007 .0007 .0007 .0000 .0000 .0000 |
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TiY 0 0 0 .005 .38 .0007 .0007 .0007 .0000 .0000 .0000 |
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SiZ .375 0 .25 .33 .0005 .0006 .0006 0 0 0 |
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O .0384 .0457 .6518 .44 .0008 .0009 .0007 .0003 -.0001 .0001 |
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View JMOL 3-D Structure
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Periclase |
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Merli M, Pavese A, Ranzini M |
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Physics and Chemistry of Minerals 29 (2002) 455-464 |
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Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the |
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maximum entropy method and multipole refinements: comparison between methods |
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Sample: multipole refinement |
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_database_code_amcsd 0008643 |
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4.2122 4.2122 4.2122 90 90 90 Fm-3m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 0 0 .0041 .0041 .0041 .0041 0 0 0 |
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O .5 .5 .5 .0037 .0037 .0037 .0037 0 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Periclase |
|
Merli M, Pavese A, Ranzini M |
| |
Physics and Chemistry of Minerals 29 (2002) 455-464 |
|
Study of the electron density in MgO, (Mg0.963Fe0.037)O and Cu2O by the |
|
maximum entropy method and multipole refinements: comparison between methods |
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Sample: multipole refinement |
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_database_code_amcsd 0008644 |
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4.2163 4.2163 4.2163 90 90 90 Fm-3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 0 0 .963 .0046 .0046 .0046 .0046 0 0 0 |
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Fe 0 0 0 .037 .0046 .0046 .0046 .0046 0 0 0 |
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O 0 .5 .5 .0035 .0035 .0035 .0035 0 0 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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