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
Locality: San Benito, California, USA
_database_code_amcsd 0007531
16.430 12.436 9.963 90 115.60 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   .2671   .1969  .3123   .009  .0112   .011 -.0021  .0057 -.0037
Na2  -.2603  -.1994 -.3001   .007  .0108  .0075 -.0033  .0034 -.0019
K1        0  .42191    .25  .0060  .0175  .0090  .0009  .0029  .0007
Li1    .503   .4354   .253   .011   .008   .009  -.007   .007  -.007
Ti1   .3419  .32516  .1032  .0030  .0029  .0032    .00  .0015  .0001
Fe1  -.3384 -.31636 -.0959  .0039  .0054  .0044 -.0026  .0012  .0008
Ti2   .0876  .05251  .1141  .0022  .0048  .0036  .0003  .0008 -.0004
Fe2  -.0886 -.06083 -.1116  .0043  .0054  .0043 -.0010  .0025 -.0011
Si1   .1474   .4079  .0615  .0029  .0030  .0017 -.0002  .0008 -.0003
Si1a -.1432  -.4049 -.0590  .0024  .0034  .0045    .00  .0015  .0001
Si2   .5256   .2258  .0854  .0027  .0027  .0027 -.0001  .0007  .0002
Si2a -.5210  -.2284 -.0854  .0029  .0030  .0040 -.0004  .0016 -.0007
Si3   .7709   .4727  .1087  .0030  .0029  .0032  .0001  .0014 -.0002
Si3a -.7691  -.4748 -.1089  .0032  .0037  .0030  .0001  .0012  .0007
Si4   .8961   .1505  .0800  .0034  .0027  .0038  .0003  .0018 -.0003
Si4a -.8939  -.1492 -.0840  .0033  .0034  .0021 -.0001  .0011  .0002
O1    .9591   .0501  .0723  .0028  .0059  .0060  .0001  .0023 -.0006
O1a  -.9482  -.0448 -.0715  .0028  .0059  .0060  .0001  .0023 -.0006
O2    .4566   .3247  .0717  .0049  .0054  .0056  .0006  .0025 -.0009
O2a  -.4558  -.3292 -.0677  .0049  .0054  .0056  .0006  .0025 -.0009
O3    .1099   .1687  .2588  .0066  .0060  .0057 -.0009  .0034 -.0001
O3a  -.1090  -.1694 -.2669  .0066  .0060  .0057 -.0009  .0034 -.0001
O4    .3717   .4312  .2242   .006   .007   .005  .0018  .0020 -.0004
O4a  -.3744  -.4485 -.2578   .007   .007   .009 -.0017   .004 -.0001
O5    .2063   .0737  .0950  .0045  .0041  .0057  .0008  .0021    .00
O5a  -.2080  -.0792 -.0910  .0045  .0041  .0057  .0008  .0021    .00
O6    .7136   .3633  .0403  .0032  .0048  .0067  .0001  .0010 -.0001
O6a  -.7080  -.3673 -.0499  .0032  .0048  .0067  .0001  .0010 -.0001
O7    .2153   .3099  .0786  .0039  .0053  .0058  .0011  .0024 -.0004
O7a  -.2032  -.3020 -.0649  .0039  .0053  .0058  .0011  .0024 -.0004
O8    .8330   .4924  .0212  .0067  .0043  .0065  .0003  .0043  .0008
O8a  -.8306  -.4882 -.0170  .0067  .0043  .0065  .0003  .0043  .0008
O9    .1591   .4499  .2220  .0061  .0061  .0039 -.0001  .0021 -.0009
O9a  -.1582  -.4481 -.2225  .0061  .0061  .0039 -.0001  .0021 -.0009
O10   .3973   .2124  .2517  .0041  .0060  .0055 -.0008  .0004  .0001
O10a -.3917  -.2089 -.2552  .0041  .0060  .0055 -.0008  .0004  .0001
O11   .4650   .1156  .0271  .0027  .0052  .0066 -.0004  .0013 -.0001
O11a -.4591  -.1192 -.0293  .0027  .0052  .0066 -.0004  .0013 -.0001
O12   .9290   .2607  .0262  .0064  .0038  .0064  .0003  .0038  .0010
O12a -.9304  -.2562 -.0351  .0064  .0038  .0064  .0003  .0038  .0010