Quenstedtite
Westland R E
Master's Thesis, Queen's University 2012 (2012) 1-161
New phases in the hydrous ferric sulfate system, a supporting argument that
the mineral lausenite is of formula Fe2(SO4)3*5H2O and the crystal structure
refinement and hydrogen bonding scheme of the minerals quenstedtite and romerite
Locality: Alcaparossa, Chile
_database_code_amcsd 0021045
6.1741 23.5062 6.5282 85.633 101.553 83.745 P-1
atom        x     y      z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Fe(1)   .0320 .1185  .2559 .016   .019   .016   .013  -.003   .004  -.001
Fe(2)   .6387 .3855  .8352 .016   .016   .019   .015  -.004   .003  -.002
S(1)   -.2375 .2191  .4566 .017   .023   .015   .013  -.004   .005  -.002
O(1)   -.1102 .1936  .3045 .022   .032   .015   .022      0   .015  -.001
O(2)   -.0937 .2162  .6655 .023   .034   .024   .012  -.010   .004  -.003
O(3)   -.4248 .1861  .4678 .021   .010   .030   .025  -.009   .003  -.004
O(4)   -.3127 .2789  .3717 .021   .029   .015   .017   .004   .008      0
S(2)    .3718 .0737  .7096 .014   .011   .018   .015  -.001   .003  -.001
O(5)    .1974 .1085  .5435 .026   .031   .030   .012   .004  -.001  -.001
O(6)    .2686 .0277  .8041 .026   .040   .017   .026  -.010   .016  -.004
O(7)    .5514 .0504  .6153 .021   .023   .020   .021      0   .007  -.003
O(8)    .4474 .1124  .8669 .022   .030   .025   .014  -.009   .007  -.010
S(3)    .9446 .4226 1.2613 .016   .019   .018   .013  -.004   .004  -.001
O(9)    .7676 .3972 1.1214 .024   .007   .040   .024  -.009  -.003  -.005
O(10)  1.0586 .3773 1.4258 .021   .009   .026   .024   .003   .001   .007
O(11)  1.0979 .4444 1.1408 .023   .029   .023   .021  -.011   .011  -.002
O(12)   .8332 .4697 1.3525 .027   .043   .019   .021  -.001   .015  -.001
O(1W)  -.1236 .1299 -.0499 .021   .030   .023   .012  -.011   .003   .003
O(2W)   .1705 .0429  .1819 .024   .038   .020   .016   .002   .012   .001
O(3W)  -.2159 .0770  .3168 .018   .007   .023   .027  -.002   .006  -.006
O(4W)   .2688 .1602  .1572 .018   .007   .023   .027  -.002   .006  -.006
O(5W)   .3394 .4269  .8441 .024   .015   .031   .024   .005   .008   .007
O(6W)   .5083 .3682  .5424 .019   .023   .021   .014  -.001   .005  -.007
O(7W)   .9242 .3477  .7885 .024   .015   .031   .024   .005   .008   .007
O(8W)   .5565 .3134  .9534 .023   .025   .028   .014  -.013  -.002   .002
O(9W)   .7028 .4617  .7105 .027   .049   .021   .017  -.018   .013  -.008
O(10W)  .3218 .2514  .7079 .035   .026   .040   .050  -.014   .020  -.025
O(11W)  .1390 .2871  .1328 .036   .034   .034   .036   .002   .006   .001
H(1WA) -.1190 .1554 -.1380 .026
H(1WB) -.2510 .1220 -.0690 .026
H(2WA)  .1980 .0380  .0670 .029
H(2WB)  .2370 .0152  .2620 .029
H(3WA) -.3290 .0829  .3610 .022
H(3WB) -.2150 .0431  .2860 .022
H(4WA)  .3750 .1701  .2460 .022
H(4WB)  .3460 .1424  .0830 .022
H(5WA)  .2830 .4572  .7680 .029
H(5WB)  .2460 .4218  .9160 .029
H(6WA)  .5620 .3404  .4960 .023
H(6WB)  .3710 .3711  .5010 .023
H(7WA) 1.0180 .3249  .8710 .029
H(7WB) 1.0000 .3570  .6990 .029
H(8WA)  .4630 .2970  .8860 .027
H(8WB)  .5850 .2990 1.0740 .027
H(9WA)  .7490 .4610  .6000 .032
H(9WB)  .7580 .4879  .7690 .032
H(10A)  .4080 .2290  .6650 .042
H(10B)  .2060 .2370  .7010 .042
H(11A)  .1440 .2507  .1500 .043
H(11B)  .1180 .2959  .2540 .043