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Lemmleinite-Ba |
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Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
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American Mineralogist 89 (2004) 1655-1666 |
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Origin of diffuse superstructure reflections in labuntsovite-group minerals |
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Sample A2 at T = -160 deg C |
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Locality: Khibiny alkaline complex, Kola peninsula, Russia |
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_database_code_amcsd 0003652 |
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14.2147 13.764 7.7574 90 116.653 90 C2/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti1 .25 .25 .5 1.068 .0323 .0052 .0103 .0063 .0160 .0034 |
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Ti2 0 .22676 .5 1.083 .0107 .0044 .0124 0 -.0070 0 |
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Si1 .20835 .11018 .80434 .318 .0040 .0038 .0036 -.0001 .0011 .0001 |
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Si2 .32098 .11115 .25107 .346 .0051 .0040 .0042 -.0004 .0022 -.0003 |
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O1 .08243 .11596 .6755 .53 .0047 .0065 .0073 .0003 .0013 .0009 |
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O2 .10118 .22302 .3979 .5 .56 .0041 .0120 .0049 .0006 .0017 -.0001 |
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OH2 .10118 .22302 .3979 .5 .56 .0041 .0120 .0049 .0006 .0017 -.0001 |
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O3 .42044 .18104 .3019 .65 .0078 .0077 .0104 -.0035 .0053 -.0035 |
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O4 .26639 .12413 .3916 .52 .0080 .0073 .0060 .0011 .0045 .0004 |
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O5 .3662 0 .2712 .51 .0067 .0045 .0083 0 .0034 0 |
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O6 .23232 .12784 .0282 .59 .0090 .0088 .0034 .0010 .0018 .0000 |
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O7 .2476 0 .7867 .45 .0060 .0038 .0075 0 .0032 0 |
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O8 .27432 .18389 .7404 .46 .0057 .0060 .0054 -.0004 .0022 .0012 |
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Ba(C) .08723 0 .34250 .453 .453 .0056 .0066 .0047 0 .0021 0 |
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Wat(C) .1098 0 .349 .493 1.5 |
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Mn(D) 0 0 .5 .493 .51 .0055 .0034 .0073 0 .0002 0 |
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K(B) .42068 0 .70446 .854 1.22 .0106 .0269 .0085 0 .0041 0 |
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Na(B) .4294 .0509 .731 .076 .7 |
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Na(A) .4134 .2629 .0116 .473 1.32 .0119 .0113 .029 -.0011 .0108 -.0032 |
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Wat1 -.0254 .1129 -.0059 .5 1.67 .021 .033 .011 -.013 .009 -.004 |
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Wat2 .4732 .1469 .0095 .5 1.35 .013 .023 .016 -.0019 .0069 .000 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
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Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
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Sample A2 at T = 22 deg C |
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Locality: Khibiny alkaline complex, Kola peninsula, Russia |
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_database_code_amcsd 0003653 |
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14.2446 13.7884 7.7798 90 116.709 90 C2/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti1 .25 .25 .5 1.291 .0359 .0075 .0135 .0061 .0181 .0033 |
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Ti2 0 .22749 .5 1.289 .0131 .0064 .0152 0 -.0063 0 |
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Si1 .20812 .11020 .80356 .493 .0060 .0060 .0057 -.0001 .0016 .0005 |
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Si2 .32038 .11124 .24992 .526 .0076 .0060 .0065 -.0008 .0033 -.0007 |
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O1 .08239 .11665 .6755 .79 .0069 .0094 .0111 .0001 .0018 .0019 |
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O2 .10108 .22393 .3979 .5 .87 .0066 .0170 .0095 .0002 .0038 -.0002 |
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OH2 .10108 .22393 .3979 .5 .87 .0066 .0170 .0095 .0002 .0038 -.0002 |
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O3 .42024 .18042 .3028 .97 .0118 .0114 .0155 -.0054 .0076 -.0051 |
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O4 .26511 .12486 .3884 .82 .0137 .0102 .0104 .0007 .0081 -.0003 |
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O5 .3647 0 .2705 .86 .0117 .0060 .0160 0 .0071 0 |
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O6 .23313 .12821 .0271 .95 .0132 .0150 .0065 .0017 .0031 .0000 |
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O7 .2464 0 .7858 .80 .0102 .0059 .0152 0 .0063 0 |
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O8 .27392 .18286 .7384 .75 .0095 .0097 .0092 -.0014 .0041 .0015 |
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Ba(C) .08730 0 .34257 .453 .949 .0118 .0134 .0109 0 .0051 0 |
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Wat(C) .1094 0 .346 .493 2.7 |
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Mn(D) 0 0 .5 .493 .92 .0104 .0063 .0122 0 -.0004 0 |
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K(B) .42052 0 .7032 .854 2.66 .0234 .0580 .0187 0 .0086 0 |
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Na(B) .4304 .0503 .729 .076 1.3 |
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Na(A) .4122 .2627 .0098 .473 2.29 .0213 .0222 .046 -.0016 .0177 -.0047 |
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Wat1 -.0249 .1128 -.0047 .5 2.55 .031 .047 .022 -.014 .016 -.006 |
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Wat2 .4733 .1475 .0101 .5 2.34 .023 .040 .029 -.002 .013 -.002 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
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Sample B at T = 22 deg C |
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Locality: Khibiny alkaline complex, Kola peninsula, Russia |
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_database_code_amcsd 0003654 |
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14.237 13.768 7.767 90 116.83 90 C2/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti1 .25 .25 .5 1.08 .0301 .0058 .0116 .0054 .0153 .0027 |
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Ti2 0 .22712 .5 1.113 .0115 .0046 .0137 0 -.0054 0 |
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Si1 .20816 .10996 .80316 .478 .0063 .0050 .0062 -.0003 .0022 .0005 |
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Si2 .31987 .11131 .24992 .509 .0075 .0052 .0069 -.0007 .0034 -.0007 |
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O1 .08209 .11590 .6736 .80 .0072 .0091 .0114 .0003 .0018 .0026 |
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O2 .10065 .22441 .3970 .5 .71 .0051 .0132 .0092 -.0003 .0036 -.0006 |
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OH2 .10065 .22441 .3970 .5 .71 .0051 .0132 .0092 -.0003 .0036 -.0006 |
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O3 .4199 .18084 .3030 .93 .0122 .0102 .0149 -.0049 .0077 -.0045 |
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O4 .2652 .12522 .3893 .79 .0126 .0084 .0113 .0006 .0074 -.0005 |
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O5 .3645 0 .2714 .83 .0109 .0057 .0156 0 .0065 0 |
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O6 .2326 .1282 1.0265 .90 .0125 .0132 .0072 .0011 .0033 -.0003 |
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O7 .2474 0 .7868 .81 .0108 .0051 .0166 0 .0078 0 |
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O8 .27370 .18328 .7385 .75 .0095 .0094 .0097 -.0011 .0045 .0024 |
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Ba(C) .08538 0 .3423 .380 1.05 .0128 .0138 .0137 0 .0063 0 |
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Wat(C) .1043 0 .347 .460 2.37 |
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Fe(D) 0 0 .5 .460 .91 .0095 .0049 .0130 0 -.0015 0 |
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K(B) .41995 0 .7027 .89 2.35 .0231 .047 .0185 0 .0088 0 |
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Na(B) .429 .042 .718 .07 .5 |
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Na(A) .4133 .2624 .0103 .485 2.05 .021 .021 .040 .0001 .0169 -.0027 |
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Wat1 -.0248 .1138 -.0061 2.47 .029 .043 .026 -.011 .016 -.005 |
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Wat2 .4733 .1465 .0102 1.92 .019 .031 .024 -.002 .011 -.002 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
|
Note: Predicted ordered structure |
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Locality: Khibiny alkaline complex, Kola peninsula, Russia |
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_database_code_amcsd 0003655 |
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14.2446 13.7884 7.75 90 116.709 90 Cm |
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atom x y z |
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Ti1 .25 .25 .5 |
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Ti2 0 .2267 .5 |
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Si1 .2084 .1102 .8043 |
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Si1' -.2084 .1102 -.8043 |
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Si2 .3210 .1111 .2511 |
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Si2' -.3210 .1111 -.2511 |
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O1 .0824 .1160 .6755 |
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O1' -.0824 .1160 -.6755 |
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O2 .1012 .2230 .3922 |
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OH2' -.1012 .2230 -.3922 |
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O3 .4204 .1810 .3019 |
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O3' -.4204 .1810 -.3019 |
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O4 .26640 .1241 .3916 |
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O4' -.26640 .1241 -.3916 |
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O5 .3662 0 .2712 |
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O5' -.3662 0 -.2712 |
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O6 .2323 .1278 .0282 |
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O6' -.2323 .1278 -.0282 |
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O7 .2476 0 .7867 |
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O7' -.2476 0 -.7867 |
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O8 .2743 .1839 .7404 |
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O8' -.2743 .1839 -.7404 |
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Ba(C) .0872 0 .3425 |
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K(B) .4207 0 .7045 |
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K'(B) -.4207 0 -.7045 |
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Na(A) -.4134 .2629 -.0012 |
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Wat1 -.0254 .1129 -.0059 |
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Wat2 .4732 .1469 .0095 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
|
Note: Predicted ordered structure |
|
Locality: Khibiny alkaline complex, Kola peninsula, Russia |
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_database_code_amcsd 0003656 |
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14.2446 13.7884 15.5 90 116.709 90 I2/m |
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atom x y z |
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Ti1 .25 .25 .5 |
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Ti2 0 .226788 .5 |
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Ti2' .5 .273212 .5 |
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Si1 .20840 -.11019 .65220 |
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Si1' .70840 .61019 .65220 |
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Si2 .17900 .38890 .62450 |
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Si2' .32100 .11110 .37550 |
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O1 -.08239 .11602 .41232 |
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O1' .58239 .61602 .58768 |
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O2 .60118 .27703 .44901 |
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OH2' .10118 .22297 .44901 |
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O3 -.07959 .31889 .40100 |
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O3' .42041 .18111 .40100 |
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O4 .23360 .37578 .55420 |
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O4' .26640 .12422 .44580 |
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O5 .13378 .5 .61440 |
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O5' .36622 0 .38560 |
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O6 .26770 .37210 .73589 |
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O6' .23230 .12790 .26411 |
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O7 .24768 0 .64336 |
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O7' .74768 .5 .64336 |
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O8 .77440 .68389 .62020 |
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O8' .27440 -.18389 .62020 |
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Ba(C) .08710 0 .42120 |
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WatC .39088 .5 .57539 |
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Mn(D) .5 .5 .5 |
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K(B) .42070 0 .60219 |
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K'(B) -.0793 .5 .60219 |
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Na(A) .41340 -.26291 .75580 |
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Wat1 .02540 .11281 .25149 |
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Wat2 .52682 -.14701 .74534 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Lemmleinite-Ba |
| |
Armbruster T, Krivovichev S V, Weber T, Gnos E, Organova N N, Yakovenchuk V N |
|
American Mineralogist 89 (2004) 1655-1666 |
|
Origin of diffuse superstructure reflections in labuntsovite-group minerals |
|
Note: Predicted ordered structure |
|
Locality: Khibiny alkaline complex, Kola peninsula, Russia |
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_database_code_amcsd 0003657 |
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14.2446 13.7884 15.5 90 116.709 90 C2/m |
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atom x y z |
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Ti1 .75 .75 0 |
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Ti1' .25 .25 .5 |
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Ti2 0 .27320 .5 |
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Ti2' 0 .27320 0 |
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Si1 .20840 .38980 .65220 |
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Si1' .20840 .38980 .15220 |
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Si2 .32100 .38890 .37550 |
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Si2' .17900 .11110 .12450 |
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O1 -.08239 .61598 .41230 |
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O1' .08239 .38402 .08770 |
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O2 .10121 .27701 .44901 |
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OH2' .10121 .27701 -.05099 |
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O3 .07962 .18111 .59901 |
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O3' .07962 .18111 .09901 |
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O4 .26638 .37582 .44584 |
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O4' .23362 .12418 .05416 |
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O5 .36622 .5 .38558 |
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O5' -.36622 .5 .11442 |
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O6 -.23230 .62790 .23588 |
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O6' .23230 .37210 .26412 |
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O7 .24773 .5 .64340 |
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O7' .24773 .5 .14340 |
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O8 .22561 .183890 .37978 |
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O8' -.22561 .816110 .12022 |
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Ba(C) .08710 .5 .42120 |
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Mn(D) 0 .5 0 |
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Wat(C) -.10908 .5 .07544 |
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K(B) .42070 .5 .60220 |
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K'(B) .57930 .5 .89780 |
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Na(A) .08660 .26290 .24419 |
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Wat1 -.02538 .61278 .24854 |
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Wat2 .02678 .14705 .74534 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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