Appendice B
Raffinamenti strutturali
Tabella B.1. Coordinate atomiche frazionarie per i cinque raffinamenti strutturali eseguiti. U corrisponde a Ueq (convertito dai parametri anisotropi) o nei casi asteriscati a Uiso (parametro isotropo).
Siti S5/a Lc Ce2 In/a Ur/a
A1 x 0.94291(7) 0.9460(2) 0.9458(4) 0.9454(2) 0.9445(3) y 0.25 0.25 0.25 0.25 0.25 z 0.15573(3) 0.15644(7) 0.1556(2) 0.15537(9) 0.1554(2) U 0.0152(2) 0.0143(3) 0.0134(9) 0.0133(5) 0.013(1) A2 x 0.39938(7) 0.3951(2) 0.3970(3) 0.3942(2) 0.3945(3) y 0.75 0.75 0.75 0.75 0.75 z 0.15966(3) 0.16064(7) 0.1600(2) 0.16003(8) 0.1601(2) U 0.0150(2) 0.0124(4) 0.0134(9) 0.0112(5) 0.014(1) M1 x 0.0 0.0 0.0 0.0 0.0 y 0.0 0.0 0.0 0.0 0.0 z 0.0 0.0 0.0 0.0 0.0 U 0.0109(5) 0.0061(5) 0.006(1) 0.0092(6) 0.010(1) M2 x 0.5 0.5 0.5 0.5 0.5 y 0.0 0.0 0.0 0.0 0.0 z 0.0 0.0 0.0 0.0 0.0 U 0.0120(2) 0.0074(4) 0.007(1) 0.0099(6) 0.0097(1) M3 x 0.6801(1) 0.6788(2) 0.6809(6) 0.6787(3) 0.6791(6) y -0.0010(2) -0.0016(4) -0.0024(8) -0.0010(5) -0.0010(9) z 0.25 0.25 0.25 0.25 0.25 U 0.0115(3) 0.0068(6) 0.011(1) 0.0072(9) 0.006(2) T1 x 0.7645(1) 0.7637(2) 0.7631(5) 0.7640(3) 0.7643(5) y 0.75 0.75 0.75 0.75 0.75 z 0.09695(5) 0.09642(9) 0.0958(3) 0.0971(1) 0.0962(3) U 0.0110(2) 0.0070(4) 0.008(1) 0.0034(5) 0.008(1) T2 x 0.2770(1) 0.2775(2) 0.2778(5) 0.2776(3) 0.2776(6) y 0.25 0.25 0.25 0.25 0.25 z 0.09514(6) 0.0952(1) 0.0954(3) 0.0950(1) 0.0948(3) U 0.0116(2) 0.0078(4) 0.009(1) 0.0090(6) 0.011(1) T3 x 0.3428(2) 0.3412(3) 0.3429(8) 0.3439(4) 0.3432(8) y 0.25 0.25 0.25 0.25 0.25 z 0.25 0.25 0.25 0.25 0.25 U 0.0128(3) 0.0087(5) 0.009(1) 0.0109(8) 0.01(2) T4 x 0.04185(8) 0.0419(2) 0.0435(4) 0.0423(2) 0.0407(4) Y 0.75 0.75 0.75 0.75 0.75 z 0.25 0.25 0.25 0.25 0.25 U 0.0129(2) 0.0106(4) 0.011(1) 0.0089(5) 0.011(1)
Tabella B.2 (cont.). Coordinate atomiche frazionarie per i cinque raffinamenti strutturali eseguiti. U corrisponde a Ueq (convertito dai parametri anisotropi) o nei casi asteriscati a Uiso (parametro isotropo).
Siti S5/a Lc Ce2 In/a Ur/a
O1 x 0.1286(2) 0.1307(4) 0.1312(8) 0.1305(5) 0.1295(9) y 0.0256(3) 0.0253(6) 0.029(1) 0.0248(7) 0.025(1) z -0.0830(1) -0.0821(2) -0.0815(4) -0.0823(2) -0.0817(4) U 0.0135(3) 0.0089(6) 0.011(2)* 0.0119(9) 0.012(2) * O2 x 0.6245(2) 0.6236(4) 0.6247(8) 0.6240(5) 0.6235(9) y -0.0184(3) -0.0173(6) -0.020(1) -0.0191(7) -0.018(1) z -0.0828(1) -0.0839(2) -0.0823(4) -0.0826(2) -0.0826(4) U 0.0131(3) 0.0089(6) 0.010(2) * 0.0116(9) 0.011(2) * O3 x 0.1107(3) 0.1124(6) 0.114(1) 0.1109(7) 0.111(1) y 0.25 0.25 0.25 0.25 0.25 z 0.0530(2) 0.0525(3) 0.0550(6) 0.0534(3) 0.0527(6) U 0.0137(5) 0.0106(9) 0.011(6) * 0.011(1) 0.011(2) * O4 x 0.6168(3) 0.6175(6) 0.616(1) 0.6160(7) 0.618(2) y 0.75 0.75 0.75 0.75 0.75 z 0.0419(2) 0.0406(3) 0.0429(6) 0.041683) 0.0424(6) U 0.0132(5) 0.0111(9) 0.008(2) * 0.012(1) 0.013(3) * O5 x 0.9256(3) 0.9285(7) 0.927(1) 0.9268(8) 0.925(2) y -0.0035(5) -0.014(1) -0.012(2) -0.009(1) -0.013(2) z 0.25 0.25 0.25 0.25 0.25 U 0.0180(5) 0.018(1) 0.013(3) * 0.019(2) 0.022(3) * O6 x 0.4441(3) 0.4401(6) 0.442(1) 0.4446(7) 0.445(1) y 0.0099(5) 0.0080(9) 0.012(2) 0.010(1) 0.012(2) z 0.25 0.25 0.25 0.25 0.25 U 0.0163(5) 0.013(1) 0.017(3) * 0.013(1) 0.015(3) * O7 x 0.6799(3) 0.6762(6) 0.680(1) 0.6799(8) 0.680(1) y 0.75 0.75 0.75 0.75 0.75 z 0.178(2) 0.1764(3) 0.1763(7) 0.1772(4) 0.1772(7) U 0.0158(5) 0.014(1) 0.015(3) * 0.017(2) 0.013(3) * O8 x 0.2234(3) 0.2223(6) 0.227(1) 0.2241(7) 0.224(2) y 0.25 0.25 0.25 0.25 0.25 z 0.1810(2) 0.1809(2) 0.1817(6) 0.1806(3) 0.1816(7) U 0.0146(5) 0.0105(9) 0.012(3)* 0.013(1) 0.015(3) * O9 x 0.1529(3) 0.1497(7) 0.152(1) 0.1524(7) 0.150(2) y 0.75 0.75 0.75 0.75 0.75 z 0.1771(2) 0.1791(3) 0.1779(7) 0.1770(4) 0.1778(7) U 0.0180(5) 0.016(1) 0.022(3)* 0.017(2) 0.018(3) * O10 x 0.1133(3) 0.1134(6) 0.113(1) 0.113(7) 0.112(1) y 0.75 0.75 0.75 0.75 0.75 z 0.0325(2) 0.0335(3) 0.0333(6) 0.0330(3) 0.0323(6) U 0.0135(5) 0.0099(9) 0.007(2)* 0.011(1) 0.010(3)* O11 x 0.6136(3) 0.6145(6) 0.616(1) 0.6150(7) 0.615(1) y 0.25 0.25 0.25 0.25 0.25 z 0.0362(1) 0.0360(3) 0.0354(6) 0.0357(3) 0.0368(6) U 0.0129(5) 0.0093(9) 0.009(3)* 0.011(1) 0.011(3)* O12 x 0.6957(3) 0.69692 0.696(1) 0.6977(7) 0.697(1) y 0.25 0.25 0.25 0.25 0.25 z 0.1817(1) 0.1822(3) 0.1818(6) 0.1819(3) 0.1831(6) U 0.0175(5) 0.0123(9) 0.012(3) * 0.013(2) 0.009(3)*
Tabella B.3. Distanze interatomiche (Å) relative ai cinque raffinamenti strutturali.
[S5/a] Salmchâteau
A1 -O1 2.184 (2)* M1 -O1 1.907 (2)* T1 -O1 1.624 (2)* -O3 2.399 (3) -O3 2.001 (2)* -O4 1.642 (3) -O5 2.289 (2)* -O10 1.857 (2)* -O7 1.672 (3) -O8 2.488 (3) Media 1.921 Media 1.640 -O12 2.208 (11)
Media 2.291 M2 -O2 1.881 (2)* T2 -O2 1.613 (2)*
-O4 1.936 (2)* -O3 1.645 (3)
-O11 1.882 (2)* -O8 1.656 (1) A2 -O2 2.122 (2)* Media 1.899 Media 1.632 -O4 2.889 (3)
-O6 2.287 (2)* M3 -O5 2.138 (3) T3 -O6 1.651 (3)* -O7 2.467 (3) -O6 2.058 (3) -O8 1.648 (3)*
-O9 2.171 (3) -O7 1.967 (2)* Media 1.649 Media 2.334 (VII) -O12 1.934 (2)*
Media 2.242 (VI) Media 2.000 T4 -O5 1.755 (3)* -O9 1.661 (3)* Media 1.708
[Lc]Lago di Cignana
A1 -O1 2.211 (4)* M1 -O1 1.904 (3)* T1 -O1 1.616 (4)* -O3 2.409 (5) -O3 2.001 (3)* -O4 1.639 (5) -O5 2.316 (4)* -O10 1.860 (3)* -O7 1.666 (5) -O8 2.447 (2) Media 1.922 Media 1.634
-O12 2.221 (5)
Media 2.304 M2 -O2 1.892 (3)* T2 -O2 1.614 (4)* -O4 1.927 (3)* -O3 1.640 (5) -O11 1.881 (3)* -O8 1.658 (5) A2 -O2 2.109 (4)* Media 1.900 Media 1.631
-O4 2.887 (3)
-O6 2.264 (4)* M3 -O5 2.175 (6) T3 -O6 1.646 (6)* -O7 2.465 (7) -O6 2.080 (6) -O8 1.646 (5)* -O9 2.163 (6) -O7 1.982 (4)* Media 1.646 Media 2.323 (VII) -O12 1.930 (4)*
Media 2.229 (VI) Media 2.013 T4 -O5 1.688 (6)*
-O9 1.614 (5)*
[Ce2] Ceres
A1 -O1 2.235 (8)* M1 -O1 1.908 (7)* T1 -O1 1.608 (8)* -O3 2.380 (12) -O3 2.039 (8)* -O4 1.621 (11) -O5 2.332 (8)* -O10 1.865 (6)* -O7 1.666 (13) -O8 2.508 (12) Media 1.937 Media 1.626 -O12 2.240 (11)
Media 2.323 M2 -O2 1.883 (7)* T2 -O2 1.606 (8)*
-O4 1.946 (7)* -O3 1.621 (12)
-O11 1.893 (7)* -O8 1.666 (12) A2 -O2 2.147 (8)* Media 1.907 Media 1.625 -O4 2.903 (11)
-O6 2.300 (8)* M3 -O5 2.155 (12) T3 -O6 1.632 (12)* -O7 2.492 (12) -O6 2.095 (12) -O8 1.627 (12)*
-O9 2.170 (13) -O7 1.990 (9)* Media 1.629 Media 2.351 (VII) -O12 1.947 (8)*
Media 2.259 (VI) Media 2.021 T4 -O5 1.721 (11)* -O9 1.643 (13)* Media 1.682
[In/a] India
A1 -O1 2.197 (4)* M1 -O1 1.910 (4)* T1 -O1 1.624 (4)* -O3 2.379 (6) -O3 2.008 (4)* -O4 1.651 (7) -O5 2.318 (4)* -O10 1.860 (4)* -O7 1.657 (7) -O8 2.476 (7) Media 1.926 Media 1.639 -O12 2.216 (6)
Media 2.3 M2 -O2 1.878 (4)* T2 -O2 1.611 (4)*
-O4 1.932 (4)* -O3 1.646 (7)
-O11 1.886 (4)* -O8 1.655 (7) A2 -O2 2.131 (4)* Media 1.898 Media 1.631 -O4 2.927 (6)
-O6 2.295 (4)* M3 -O5 2.165 (7) T3 -O6 1.649 (6)* -O7 2.512 (7) -O6 2.042 (7) -O8 1.657 (7)*
-O9 2.133 (7) -O7 1.980 (5)* Media 1.653 Media 2.346 (VII) -O12 1.938 (5)*
Media 2.249 (VI) Media 2.007 T4 -O5 1.727 (7)* -O9 1.659 (7)* Media 1.693
[Ur/a] Urali
A1 -O1 2.198 (8)* M1 -O1 1.893 (8)* T1 -O1 1.624 (9)* -O3 2.390 (12) -O3 1.999 (8)* -O4 1.620 (13) -O5 2.332 (10)* -O10 1.847 (7)* -O7 1.669 (13) -O8 2.486 (13) Media 1.913 Media 1.634 -O12 2.218 (12)
Media 2.3077 M2 -O2 1.873 (8)* T2 -O2 1.614 (9)* -O4 1.943 (8)* -O3 1.648 (13) -O11 1.894 (8)* -O8 1.672 (13) A2 -O2 2.126 (8)* Media 1.903 Media 1.637 -O4 2.919 (13)
-O6 2.300 (9)* M3 -O5 2.143 (15) T3 -O6 1.643 (13)* -O7 2.509 (13) -O6 2.038 (13) -O8 1.636 (13)* -O9 2.157 (14) -O7 1.977 (9)* Media 1.639 Media 2.348 (VII) -O12 1.920 (8)*
Media 2.253(VI) Media 1.996 T4 -O5 1.706 (14)* -O9 1.640 (13)* Media 1.673
