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Neptunite |
 |
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
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Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 15 K |
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Locality: San Benito, California, USA |
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_database_code_amcsd 0007530 |
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16.436 12.436 9.966 90 115.63 90 Cc |
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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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Na1 .2659 .1958 .3105 .009 .008 .006 .0004 .004 .0004 |
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Na2 -.2608 -.1995 -.3017 .004 .005 .008 -.002 .003 -.002 |
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K1 0 .4206 .25 .0043 .016 .006 .002 .002 .001 |
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Li1 .5025 .4360 .255 .012 .011 .011 -.006 .007 -.004 |
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Ti1 .3428 .3262 .1032 .002 .004 .0007 -.001 .0007 .002 |
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Fe1 -.3368 -.3149 -.0946 .002 .002 .002 -.001 .0014 -.002 |
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Ti2 .0900 .0500 .1175 .0038 |
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Fe2 -.0870 -.0623 -.1107 .0031 .0030 .0037 -.0008 .0016 -.0027 |
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Si1 .1465 .4082 .0599 .0029 .0021 .0032 -.0001 .0017 -.0001 |
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Si1a -.1439 -.4058 -.0599 .0029 .0021 .0032 -.0001 .0017 -.0001 |
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Si2 .5247 .2258 .0843 .0025 .0028 .0028 .0002 .0012 -.0003 |
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Si2a -.5216 -.2280 -.0869 .0025 .0028 .0028 .0002 .0012 -.0003 |
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Si3 .7702 .4720 .1074 .0025 .0028 .0020 -.0004 .0008 -.0002 |
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Si3a -.7695 -.4745 -.1100 .0025 .0028 .0020 -.0004 .0008 -.0002 |
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Si4 .8954 .1512 .0796 .0026 .0025 .0025 -.0001 .0015 .0003 |
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Si4a -.8951 -.1494 -.0850 .0026 .0025 .0025 -.0001 .0015 .0003 |
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O1 .9569 .0498 .0695 .0041 .0031 .0040 .0006 .0019 -.0001 |
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O1a -.9508 -.0461 -.0739 .0041 .0031 .0040 .0006 .0019 -.0001 |
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O2 .4559 .3243 .0712 .0046 .0027 .0047 .0011 .0024 .0004 |
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O2a -.4561 -.3287 -.0685 .0046 .0027 .0047 .0011 .0024 .0004 |
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O3 .1085 .1681 .2575 .0054 .0048 .0040 -.0007 .0027 -.0005 |
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O3a -.1104 -.1700 -.2683 .0054 .0048 .0040 -.0007 .0027 -.0005 |
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O4 .3705 .4306 .2223 .0057 .0041 .0055 .0005 .0034 -.0003 |
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O4a -.3745 -.4482 -.2567 .0057 .0041 .0055 .0005 .0034 -.0003 |
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O5 .2062 .0734 .0948 .0053 .0029 .0036 .0011 .0015 .0001 |
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O5a -.2077 -.0787 -.0907 .0053 .0029 .0036 .0011 .0015 .0001 |
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O6 .7119 .3626 .0391 .0039 .0028 .0044 -.0003 .0012 -.0004 |
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O6a -.7092 -.3663 -.0520 .0039 .0028 .0044 -.0003 .0012 -.0004 |
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O7 .2135 .3092 .0750 .0046 .0041 .0046 .0003 .0024 -.0003 |
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O7a -.2051 -.3044 -.0678 .0046 .0041 .0046 .0003 .0024 -.0003 |
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O8 .8317 .4915 .0184 .0052 .0032 .0048 -.0000 .0035 .0007 |
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O8a -.8312 -.4882 -.0192 .0052 .0032 .0048 -.0000 .0035 .0007 |
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O9 .1578 .4498 .2209 .0042 .0065 .0024 .0004 .0014 -.0005 |
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O9a -.1587 -.4479 -.2238 .0042 .0065 .0024 .0004 .0014 -.0005 |
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O10 .3962 .2124 .2498 .0041 .0039 .0034 -.0002 .0006 .0002 |
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O10a -.3929 -.2094 -.2573 .0041 .0039 .0034 -.0002 .0006 .0002 |
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O11 .4641 .1151 .0269 .0031 .0032 .0050 -.0009 .0017 -.0005 |
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O11a -.4601 -.1185 -.0322 .0031 .0032 .0050 -.0009 .0017 -.0005 |
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O12 .9286 .2606 .0256 .0052 .0032 .0048 -.0002 .0033 .0007 |
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O12a -.9316 -.2576 -.0362 .0052 .0032 .0048 -.0002 .0033 .0007 |
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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) |
| |
|
Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
|
Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 110 K |
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Locality: San Benito, California, USA |
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_database_code_amcsd 0007531 |
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16.430 12.436 9.963 90 115.60 90 Cc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .2671 .1969 .3123 .009 .0112 .011 -.0021 .0057 -.0037 |
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Na2 -.2603 -.1994 -.3001 .007 .0108 .0075 -.0033 .0034 -.0019 |
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K1 0 .42191 .25 .0060 .0175 .0090 .0009 .0029 .0007 |
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Li1 .503 .4354 .253 .011 .008 .009 -.007 .007 -.007 |
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Ti1 .3419 .32516 .1032 .0030 .0029 .0032 .00 .0015 .0001 |
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Fe1 -.3384 -.31636 -.0959 .0039 .0054 .0044 -.0026 .0012 .0008 |
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Ti2 .0876 .05251 .1141 .0022 .0048 .0036 .0003 .0008 -.0004 |
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Fe2 -.0886 -.06083 -.1116 .0043 .0054 .0043 -.0010 .0025 -.0011 |
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Si1 .1474 .4079 .0615 .0029 .0030 .0017 -.0002 .0008 -.0003 |
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Si1a -.1432 -.4049 -.0590 .0024 .0034 .0045 .00 .0015 .0001 |
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Si2 .5256 .2258 .0854 .0027 .0027 .0027 -.0001 .0007 .0002 |
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Si2a -.5210 -.2284 -.0854 .0029 .0030 .0040 -.0004 .0016 -.0007 |
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Si3 .7709 .4727 .1087 .0030 .0029 .0032 .0001 .0014 -.0002 |
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Si3a -.7691 -.4748 -.1089 .0032 .0037 .0030 .0001 .0012 .0007 |
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Si4 .8961 .1505 .0800 .0034 .0027 .0038 .0003 .0018 -.0003 |
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Si4a -.8939 -.1492 -.0840 .0033 .0034 .0021 -.0001 .0011 .0002 |
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O1 .9591 .0501 .0723 .0028 .0059 .0060 .0001 .0023 -.0006 |
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O1a -.9482 -.0448 -.0715 .0028 .0059 .0060 .0001 .0023 -.0006 |
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O2 .4566 .3247 .0717 .0049 .0054 .0056 .0006 .0025 -.0009 |
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O2a -.4558 -.3292 -.0677 .0049 .0054 .0056 .0006 .0025 -.0009 |
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O3 .1099 .1687 .2588 .0066 .0060 .0057 -.0009 .0034 -.0001 |
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O3a -.1090 -.1694 -.2669 .0066 .0060 .0057 -.0009 .0034 -.0001 |
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O4 .3717 .4312 .2242 .006 .007 .005 .0018 .0020 -.0004 |
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O4a -.3744 -.4485 -.2578 .007 .007 .009 -.0017 .004 -.0001 |
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O5 .2063 .0737 .0950 .0045 .0041 .0057 .0008 .0021 .00 |
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O5a -.2080 -.0792 -.0910 .0045 .0041 .0057 .0008 .0021 .00 |
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O6 .7136 .3633 .0403 .0032 .0048 .0067 .0001 .0010 -.0001 |
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O6a -.7080 -.3673 -.0499 .0032 .0048 .0067 .0001 .0010 -.0001 |
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O7 .2153 .3099 .0786 .0039 .0053 .0058 .0011 .0024 -.0004 |
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O7a -.2032 -.3020 -.0649 .0039 .0053 .0058 .0011 .0024 -.0004 |
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O8 .8330 .4924 .0212 .0067 .0043 .0065 .0003 .0043 .0008 |
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O8a -.8306 -.4882 -.0170 .0067 .0043 .0065 .0003 .0043 .0008 |
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O9 .1591 .4499 .2220 .0061 .0061 .0039 -.0001 .0021 -.0009 |
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O9a -.1582 -.4481 -.2225 .0061 .0061 .0039 -.0001 .0021 -.0009 |
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O10 .3973 .2124 .2517 .0041 .0060 .0055 -.0008 .0004 .0001 |
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O10a -.3917 -.2089 -.2552 .0041 .0060 .0055 -.0008 .0004 .0001 |
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O11 .4650 .1156 .0271 .0027 .0052 .0066 -.0004 .0013 -.0001 |
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O11a -.4591 -.1192 -.0293 .0027 .0052 .0066 -.0004 .0013 -.0001 |
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O12 .9290 .2607 .0262 .0064 .0038 .0064 .0003 .0038 .0010 |
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O12a -.9304 -.2562 -.0351 .0064 .0038 .0064 .0003 .0038 .0010 |
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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) |
| |
|
Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
|
Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 293 K |
|
Locality: San Benito, California, USA |
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_database_code_amcsd 0007532 |
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16.427 12.478 9.975 90 115.56 90 Cc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .2669 .1965 .3140 .016 .0232 .019 -.0074 .0101 -.0070 |
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Na2 -.2613 -.1992 -.3009 .014 .0214 .0156 -.0043 .0071 -.0051 |
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K1 0 .42058 .25 .0111 .0366 .0171 .0005 .0051 .0010 |
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Li1 .502 .4353 .256 .012 .017 .013 -.009 .009 -.008 |
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Ti1 .3425 .32500 .1034 .0057 .0063 .0059 .0003 .0026 -.0001 |
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Fe1 -.3376 -.31636 -.0961 .0070 .0100 .0081 .0031 .0034 .0012 |
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Ti2 .0882 .05243 .1144 .0064 .0077 .0056 -.0008 .0034 -.0005 |
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Fe2 -.0877 -.06111 -.1118 .0072 .0095 .0083 -.0001 .0038 -.0012 |
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Si1 .1469 .40781 .0616 .0047 .0063 .0048 -.0007 .0018 -.0006 |
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Sia -.1436 -.40499 -.0588 .0059 .0059 .0058 .0003 .0032 .0005 |
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Si2 .5248 .2258 .0853 .0055 .0063 .0071 -.0004 .0036 -.0006 |
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Si2a -.5214 -.22887 -.0852 .0047 .0054 .0048 -.0004 .0016 -.0004 |
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Si3 .7706 .4729 .1096 .0061 .0067 .0054 .0002 .0031 .0009 |
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Si3a -.7698 -.47541 -.1087 .0051 .0064 .0055 .00 .0021 .0002 |
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Si4 .8954 .15005 .0797 .0053 .0066 .0056 -.0001 .0029 .0006 |
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Si4a -.8942 -.14857 -.0836 .0070 .0049 .0057 .0008 .0035 -.00 |
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O1 .9575 .0506 .0717 .0075 .0074 .0092 -.00 .0043 -.0006 |
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O1a -.9494 -.0445 -.0717 .0075 .0074 .0092 -.00 .0042 -.0006 |
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O2 .4553 .3241 .0719 .0072 .0070 .0090 .0014 .0043 .0007 |
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O2a -.4563 -.3296 -.0668 .0072 .0070 .0090 .0014 .0043 .0007 |
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O3 .1084 .1677 .2583 .0130 .0105 .0078 -.0022 .0064 -.0008 |
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O3a -.1099 -.1695 -.2671 .0130 .0105 .0078 -.0008 .0064 -.0008 |
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O4 .3708 .4303 .2240 .010 .010 .009 -.0012 .0047 -.0029 |
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O4a -.3753 -.4493 -.2580 .013 .010 .011 .0009 .0070 -.0021 |
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O5 .2058 .0740 .0961 .0079 .0084 .0090 .0018 .0045 .0009 |
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O5a -.2090 -.0792 -.0901 .0079 .0084 .0090 .0018 .0045 .0009 |
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O6 .7133 .3642 .0386 .0075 .0083 .0109 -.0001 .0028 -.0002 |
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O6a -.7092 -.3676 -.0494 .0075 .0083 .0108 -.0001 .0028 -.0002 |
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O7 .2138 .3098 .0777 .0077 .0074 .0089 .0012 .0042 -.0006 |
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O7a -.2050 -.3031 -.0659 .0077 .0074 .0089 .0012 .0042 -.0006 |
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O8 .8328 .4933 .0223 .0100 .0088 .0109 .0010 .0073 .0023 |
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O8a -.8325 -.4893 -.0198 .0100 .0088 .0109 .0010 .0073 .0023 |
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O9 .1586 .4514 .2226 .0099 .0129 .0057 .0001 .0029 -.0022 |
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O9a -.1595 -.4477 -.2217 .0099 .0129 .0057 .0001 .0029 -.0022 |
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O10 .3969 .2128 .2507 .0082 .0099 .0079 -.0005 .0013 .0013 |
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O10a -.3940 -.2090 -.2567 .0082 .0099 .0079 -.0005 .0013 .0013 |
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O11 .4643 .1161 .0258 .0060 .0083 .0110 -.0008 .0024 -.0013 |
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O11a -.4597 -.1200 -.0275 .0060 .0083 .0110 -.0008 .0024 -.0013 |
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O12 .9272 .2600 .0248 .0116 .0067 .0107 -.0004 .0075 .0010 |
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O12a -.9305 -.2554 -.0338 .0116 .0067 .0107 -.0004 .0075 .0010 |
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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) |
| |
|
Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
|
Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 493 K |
|
Locality: San Benito, California, USA |
|
_database_code_amcsd 0007533 |
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16.426 12.532 9.995 90 115.51 90 Cc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .2658 .1956 .3146 .034 .044 .034 -.016 .017 -.015 |
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Na2 -.2628 -.1983 -.3034 .026 .041 .032 -.008 .014 -.008 |
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K1 0 .4188 .25 .0218 .072 .0301 .0 .0086 .0 |
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Li1 .500 .4366 .260 .017 .023 .019 -.009 .011 -.007 |
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Ti1 .3416 .3248 .1027 .0106 .0143 .0115 -.0003 .0039 -.0003 |
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Fe1 -.3382 -.3160 -.0969 .0145 .0192 .0157 .0049 .0065 .0022 |
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Ti2 .0875 .0524 .1143 .0121 .0157 .105 -.0004 .0046 -.0007 |
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Fe2 -.0884 -.0613 -.1125 .0145 .0180 .0166 -.0006 .0078 -.0014 |
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Si1 .1457 .4072 .0603 .009 .015 .010 -.0007 .0023 -.0007 |
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Si1a -.1447 -.4046 -.0595 .013 .013 .012 -.0001 .0071 .0003 |
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Si2 .5239 .2258 .0842 .011 .014 .012 .0002 .0053 -.0003 |
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Si2a -.5219 -.2297 -.0856 .011 .011 .012 -.0003 .0032 -.0002 |
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Si3 .7698 .4733 .1087 .011 .015 .012 .0001 .0044 .0010 |
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Si3a -.7711 -.4764 -.1106 .012 .014 .011 .0005 .0041 .0008 |
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Si4 .8944 .1490 .0786 .014 .013 .013 .0003 .006 .0008 |
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Si4a -.8946 -.1479 -.0836 .012 .013 .011 .0001 .0048 -.0010 |
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O1 .9581 .0508 .073 .013 .015 .016 -.0007 .0064 -.0018 |
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O1a -.9488 -.0439 -.0697 .013 .015 .016 -.0007 .0064 -.0018 |
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O2 .4539 .3239 .0709 .012 .016 .018 .0021 .0075 .0011 |
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O2a -.4568 -.3295 -.0657 .012 .016 .018 .0021 .0075 .0011 |
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O3 .1069 .1687 .2584 .025 .021 .015 -.001 .010 -.0007 |
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O3a -.1104 -.1674 -.2686 .025 .021 .015 -.001 .010 -.0007 |
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O4 .3697 .4294 .2213 .018 .019 .016 -.003 .007 -.004 |
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O4a -.3758 -.4485 -.2583 .021 .022 .017 .0 .007 -.004 |
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O5 .2042 .0734 .0953 .013 .017 .018 .002 .0071 .0015 |
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O5a -.2098 -.0795 -.0914 .013 .017 .018 .002 .0071 .0015 |
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O6 .7129 .3671 .0362 .013 .015 .022 -.007 .0042 -.0001 |
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O6a -.7101 -.3682 -.0488 .013 .015 .022 -.0007 .0042 -.0001 |
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O7 .2142 .3097 .0774 .014 .014 .016 .001 .006 -.0002 |
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O7a -.2046 -.3037 -.0656 .014 .014 .016 .001 .006 -.0002 |
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O8 .8342 .4939 .025 .020 .018 .020 -.0005 .0131 .0033 |
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O8a -.8335 -.4910 -.0223 .020 .018 .020 -.0005 .0131 .0033 |
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O9 .1593 .4511 .221 .019 .024 .0119 -.002 .0054 -.0041 |
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O9a -.1606 -.4483 -.222 .019 .024 .0119 -.002 .0054 -.0041 |
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O10 .3964 .2147 .2516 .017 .019 .016 -.001 .0029 .0007 |
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O10a -.3957 -.2072 -.2559 .017 .019 .016 -.001 .0029 .0007 |
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O11 .4633 .1188 .022 .014 .016 .020 -.0036 .0051 -.0024 |
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O11a -.4600 -.1206 -.026 .014 .016 .020 -.0036 .0051 -.0024 |
|
O12 .9256 .2588 .0235 .021 .014 .021 -.001 .014 .0003 |
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O12a -.9297 -.2534 -.0313 .021 .014 .021 -.001 .014 .0003 |
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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) |
| |
|
Neptunite |
|
Cannillo E, Mazzi F, Rossi G |
 |
Acta Crystallographica 21 (1966) 200-208 |
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The crystal structure of neptunite |
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Locality: San Benito, California, USA |
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_database_code_amcsd 0018847 |
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16.46 12.50 10.01 90 115.43 90 C2/c |
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atom x y z occ Biso |
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Fe2+1 .3402 .3211 .0983 .5 1.52 |
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Ti1 .3402 .3211 .0983 .5 1.52 |
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Fe2+2 .0883 .0561 .1128 .5 1.52 |
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Ti2 .0883 .0561 .1128 .5 1.52 |
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Na .2640 .1983 .3094 2.06 |
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K 0 .4204 .25 1.72 |
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Li .5 .4353 .25 4.47 |
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Si1 .1452 .4060 .0566 .8 |
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Si2 .5233 .2280 .0855 .8 |
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Si3 .7698 .4741 .1083 .8 |
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Si4 .8942 .1491 .0816 .8 |
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O1 .9538 .0446 .0688 1.44 |
|
O2 .4549 .3253 .0666 1.44 |
|
O3 .1099 .1673 .2664 1.44 |
|
O4 .3723 .4387 .2348 1.44 |
|
O5 .2050 .0796 .0888 1.44 |
|
O6 .7122 .3677 .0427 1.44 |
|
O7 .2088 .3077 .0707 1.44 |
|
O8 .8339 .4919 .0239 1.44 |
|
O9 .1592 .4505 .2148 1.44 |
|
O10 .3975 .2104 .2541 1.44 |
|
O11 .4613 .1173 .0239 1.44 |
|
O12 .9291 .2562 .0316 1.44 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
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Total number of retrieved datasets: 