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
16.426 12.532 9.995 90 115.51 90 Cc
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Na1   .2658  .1956  .3146   .034   .044   .034  -.016   .017  -.015
Na2  -.2628 -.1983 -.3034   .026   .041   .032  -.008   .014  -.008
K1        0  .4188    .25  .0218   .072  .0301     .0  .0086     .0
Li1    .500  .4366   .260   .017   .023   .019  -.009   .011  -.007
Ti1   .3416  .3248  .1027  .0106  .0143  .0115 -.0003  .0039 -.0003
Fe1  -.3382 -.3160 -.0969  .0145  .0192  .0157  .0049  .0065  .0022
Ti2   .0875  .0524  .1143  .0121  .0157   .105 -.0004  .0046 -.0007
Fe2  -.0884 -.0613 -.1125  .0145  .0180  .0166 -.0006  .0078 -.0014
Si1   .1457  .4072  .0603   .009   .015   .010 -.0007  .0023 -.0007
Si1a -.1447 -.4046 -.0595   .013   .013   .012 -.0001  .0071  .0003
Si2   .5239  .2258  .0842   .011   .014   .012  .0002  .0053 -.0003
Si2a -.5219 -.2297 -.0856   .011   .011   .012 -.0003  .0032 -.0002
Si3   .7698  .4733  .1087   .011   .015   .012  .0001  .0044  .0010
Si3a -.7711 -.4764 -.1106   .012   .014   .011  .0005  .0041  .0008
Si4   .8944  .1490  .0786   .014   .013   .013  .0003   .006  .0008
Si4a -.8946 -.1479 -.0836   .012   .013   .011  .0001  .0048 -.0010
O1    .9581  .0508   .073   .013   .015   .016 -.0007  .0064 -.0018
O1a  -.9488 -.0439 -.0697   .013   .015   .016 -.0007  .0064 -.0018
O2    .4539  .3239  .0709   .012   .016   .018  .0021  .0075  .0011
O2a  -.4568 -.3295 -.0657   .012   .016   .018  .0021  .0075  .0011
O3    .1069  .1687  .2584   .025   .021   .015  -.001   .010 -.0007
O3a  -.1104 -.1674 -.2686   .025   .021   .015  -.001   .010 -.0007
O4    .3697  .4294  .2213   .018   .019   .016  -.003   .007  -.004
O4a  -.3758 -.4485 -.2583   .021   .022   .017     .0   .007  -.004
O5    .2042  .0734  .0953   .013   .017   .018   .002  .0071  .0015
O5a  -.2098 -.0795 -.0914   .013   .017   .018   .002  .0071  .0015
O6    .7129  .3671  .0362   .013   .015   .022  -.007  .0042 -.0001
O6a  -.7101 -.3682 -.0488   .013   .015   .022 -.0007  .0042 -.0001
O7    .2142  .3097  .0774   .014   .014   .016   .001   .006 -.0002
O7a  -.2046 -.3037 -.0656   .014   .014   .016   .001   .006 -.0002
O8    .8342  .4939   .025   .020   .018   .020 -.0005  .0131  .0033
O8a  -.8335 -.4910 -.0223   .020   .018   .020 -.0005  .0131  .0033
O9    .1593  .4511   .221   .019   .024  .0119  -.002  .0054 -.0041
O9a  -.1606 -.4483  -.222   .019   .024  .0119  -.002  .0054 -.0041
O10   .3964  .2147  .2516   .017   .019   .016  -.001  .0029  .0007
O10a -.3957 -.2072 -.2559   .017   .019   .016  -.001  .0029  .0007
O11   .4633  .1188   .022   .014   .016   .020 -.0036  .0051 -.0024
O11a -.4600 -.1206  -.026   .014   .016   .020 -.0036  .0051 -.0024
O12   .9256  .2588  .0235   .021   .014   .021  -.001   .014  .0003
O12a -.9297 -.2534 -.0313   .021   .014   .021  -.001   .014  .0003