Mellite
Robl C, Kuhs W F
Journal of Solid State Chemistry 92 (1991) 101-109
A neutron diffraction study on hydrogen bonding in the mineral mellite (Al2[C6(COO)6]*16H2O) at 15 K
Sample: T = 15 K
Locality: Tatabanya, Hungary
_database_code_amcsd 0013713
15.553 15.553 23.110 90 90 90 *I4_1/acd
0 -.25 .125
atom      x      y      z U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Al   .33164     .5    .25 .00293 .00417 .00359       0       0 -.00101
C1   .43663 .18663   .375 .00430 .00430 .00441 -.00060 -.00022  .00022
C2   .46949 .21710 .42767 .00492 .00568 .00381 -.00062  .00008  .00049
C3   .44078 .17582 .48392 .00508 .00563 .00491 -.00037  .00012  .00089
C4   .36800 .11800   .375 .00486 .00486 .00549  .00009 -.00060  .00060
O1   .49829 .14651 .51657 .00579 .01008 .00561  .00172 -.00007  .00240
O2   .36139 .17144 .49361 .00452 .00733 .00881 -.00019  .00119  .00126
O3   .39024 .04421 .39113 .00572 .00551 .00991 -.00112 -.00076  .00130
Ow1  .45281     .5    .25 .00489 .00691 .00902       0       0 -.00039
Ow2  .33309 .61346 .22181 .00867 .00495 .00862 -.00054 -.00191  .00074
Ow3  .32959 .54165 .32600 .00773 .00912 .00547  .00214 -.00106 -.00167
Ow4  .20829     .5    .25 .00456 .00602 .00904       0       0 -.00045
Ow5  .27570 .79943 .34470 .00878 .00674 .00839  .00016  .00096 -.00100
H1   .49183 .54919 .24417 .01702 .01599 .02988 -.00137  .00049  .00298
H2   .36115 .66293 .24199 .02100 .01455 .01999 -.00209 -.00548 -.00109
H3   .29190 .63948 .19414 .02147 .01950 .02076 -.00025 -.00650  .00247
H4   .28093 .57589 .34200 .01643 .02014 .01826  .00417  .00123 -.00183
H5   .37829 .53853 .35337 .01448 .02540 .01759  .00329 -.00476 -.00209
H6   .16989 .45036 .24910 .01707 .01676 .03140 -.00294 -.00069 -.00111
H7   .32578 .78559 .32024 .01890 .02063 .02225  .00050  .00646 -.00195
H8   .24795 .74404 .35346 .02240 .01735 .02398 -.00473  .00384  .00098