Table 4. Fractional atomic coordinates and displacement parameters (2) of FR12 and DL5 samples at different pressures (to be deposited as supplementary material) Table 4-1: Atomic coordinates of FR12 in air Site x y z Ueq/U T1 .28482 .08530 .30360 .0086 .00004 .00002 .00009 .0001 T2 .29146 .17267 .81036 .0068 .00004 .00002 .00008 .0001 M1 .00000 .07963 .50000 .0103 .00000 .00002 .00000 .0001 M2 .00000 .17705 .00000 .0069 .00000 .00003 .00000 .0001 M3 .00000 .00000 .00000 .0074 .00000 .00000 .00000 .0002 M4 .00000 .27860 .50000 .0101 .00000 .00007 .00000 .0002 M4' .00000 .25719 .50000 .0154 .00000 .00126 .00000 .0030 Am .52819 .00000 .05884 .0553 .00078 .00000 .00120 .0030 A2 .00000 .46602 .00000 .0387 .00000 .00160 .00000 .0060 O1 .10774 .08648 .21954 .0093 .00011 .00006 .00022 .0002 O2 .11797 .17048 .72650 .0095 .00011 .00006 .00022 .0002 O3 .10427 .00000 .71536 .0126 .00017 .00000 .00033 .0003 O4 .36431 .25157 .78844 .0125 .00012 .00006 .00024 .0002 O5 .35134 .14024 .10900 .0129 .00012 .00006 .00023 .0002 O6 .34856 .11834 .60793 .0133 .00012 .00006 .00023 .0002 O7 .34542 .00000 .28401 .0174 .00018 .00000 .00040 .0003 The occupancy factors of M sites were the following: M1 0.498(2) Mg + 0.502(2) Fe M2 0.798(2) Mg + 0.202(2) Fe M3 0.675(3) Mg + 0.325(3) Fe M4 0.892(7) Ca M4' 0.108(10) Mg Am 0.529(10) Na A2 0.050(6) K Table 4-2: atomic coordinates of FR12 at 0.26 GPa Site x y z Ueq/U T1 .28474 .08531 .30399 .0094 .00029 .00010 .00037 .0005 T2 .29128 .17273 .81022 .0074 .00026 .00010 .00035 .0005 M1 .00000 .08007 .50000 .0102 .00000 .00010 .00000 .0005 M2 .00000 .17692 .00000 .0074 .00000 .00013 .00000 .0006 M3 .00000 .00000 .00000 .0085 .00000 .00000 .00000 .0007 M4 .00000 .27857 .50000 .0096 .00000 .00019 .00000 .0008 M4' .00000 .25999 .50000 .0120 .00000 .00258 .00000 .0120 AM .03538 .50000 .06262 .0253 .00130 .00000 .00148 .0023 O1 .10807 .08634 .22000 .0087 .00066 .00023 .00085 .0010 O2 .11853 .17027 .72734 .0102 .00067 .00023 .00083 .0010 O3 .10563 .00000 .71701 .0125 .00093 .00000 .00122 .0015 O4 .36441 .25166 .78767 .0117 .00069 .00025 .00086 .0011 O5 .35212 .14034 .11073 .0130 .00068 .00025 .00088 .0011 O6 .34903 .11833 .60966 .0126 .00066 .00025 .00086 .0011 O7 .34577 .00000 .28285 .0178 .00101 .00000 .00130 .0017 Table4-3: Atomic coordinates for FR12 at 2.85 GPa Site x y z Ueq/U T1 .28741 .08493 .30613 .0078 .00099 .00039 .00112 .0017 T2 .29109 .17310 .81132 .0088 .00094 .00039 .00112 .0017 M1 .00000 .07973 .50000 .0103 .00000 .00039 .00000 .0018 M2 .00000 .17632 .00000 .0066 .00000 .00047 .00000 .0021 M3 .00000 .00000 .00000 .0110 .00000 .00000 .00000 .0027 M4 .00000 .27908 .50000 .0080 .00000 .00082 .00000 .0030 M4' .00000 .26096 .50000 .0314 .00000 .00470 .00000 .0258 Am .03862 .50000 .07385 .0364 .00406 .00000 .00456 .0084 O1 .11132 .08520 .22024 .0052 .00214 .00084 .00229 .0036 O2 .12043 .17001 .72887 .0118 .00222 .00090 .00254 .0038 O3 .10447 .00000 .71436 .0134 .00304 .00000 .00359 .0054 O4 .36000 .25229 .78180 .0073 .00238 .00086 .00233 .0037 O5 .35289 .14429 .11538 .0154 .00215 .00096 .00260 .0041 O6 .35058 .11673 .61273 .0091 .00193 .00091 .00237 .0036 O7 .35181 .00000 .28038 .0139 .00320 .00000 .00362 .0056 Table 4-4: atomic coordinates of FR12 at 3.74 GPa Site x y z Ueq/U T1 .28696 .08520 .30671 .0115 .00040 .00012 .00055 .0008 T2 .29201 .17289 .81173 .0084 .00038 .00011 .00051 .0007 M1 .00000 .07992 .50000 .0140 .00000 .00013 .00000 .0008 M2 .00000 .17604 .00000 .0082 .00000 .00015 .00000 .0008 M3 .00000 .00000 .00000 .0103 .00000 .00000 .00000 .0010 M4 .00000 .27839 .50000 .0115 .00000 .00023 .00000 .0011 M4' .00000 .25855 .50000 .0032 .00000 .00282 .00000 .0127 Am .03768 .50000 .06504 .0278 .00252 .00000 .00238 .0046 A2 .00000 .47904 .00000 .0278 .00000 .00573 .00000 .0046 O1 .11068 .08540 .22263 .0125 .00101 .00029 .00128 .0015 O2 .11831 .16955 .72637 .0124 .00101 .00028 .00123 .0015 O3 .11062 .00000 .71850 .0150 .00141 .00000 .00178 .0021 O4 .36216 .25239 .78308 .0144 .00106 .00030 .00130 .0015 O5 .35340 .14216 .11605 .0157 .00100 .00031 .00123 .0016 O6 .35100 .11693 .61650 .0152 .00098 .00030 .00121 .0015 O7 .35058 .00000 .28262 .0160 .00148 .00000 .00177 .0022 Table 4-5: atomic coordinates of FR12 at 4.31 GPa Site x y z Ueq/U T1 .28768 .08550 .30774 .0059 .00103 .00032 .00107 .0013 T2 .29178 .17330 .81296 .0071 .00099 .00032 .00103 .0014 M1 .00000 .07990 .50000 .0074 .00000 .00030 .00000 .0014 M2 .00000 .17603 .00000 .0064 .00000 .00037 .00000 .0017 M3 .00000 .00000 .00000 .0036 .00000 .00000 .00000 .0019 M4 .00000 .27922 .50000 .0087 .00000 .00052 .00000 .0023 M4' .00000 .26406 .50000 .0080 .00000 .00280 .00000 .0122 Am .03503 .50000 .05693 .0115 .00420 .00000 .00371 .0059 O1 .11011 .08616 .22236 .0014 .00196 .00063 .00204 .0026 O2 .11883 .17011 .72978 .0080 .00243 .00064 .00220 .0031 O3 .10707 .00000 .71643 .0065 .00302 .00000 .00307 .0041 O4 .36139 .25357 .78394 .0086 .00245 .00066 .00228 .0026 O5 .35281 .14378 .11844 .0118 .00234 .00081 .00226 .0030 O6 .34950 .11668 .61645 .0106 .00209 .00074 .00213 .0031 O7 .34997 .00000 .27927 .0165 .00365 .00000 .00351 .0046 Table4-6: Atomic coordinates of FR12 at 4.84 GPa Site x y z Ueq/U T1 .28860 .08509 .30848 .0068 .00099 .00029 .00108 .0000 T2 .29224 .17317 .81361 .0078 .00101 .00028 .00105 .0000 M1 .00000 .07977 .50000 .0084 .00000 .00029 .00000 .0000 M2 .00000 .17608 .00000 .0067 .00000 .00038 .00000 .0000 M3 .00000 .00000 .00000 .0042 .00000 .00000 .00000 .0000 M4 .00000 .27969 .50000 .0065 .00000 .00032 .00000 .0000 M4' .00000 .25886 .50000 .0004 .00000 .00181 .00000 .0000 Am .03858 .50000 .05775 .0191 .00480 .00000 .00371 .0000 O1 .10920 .08683 .22030 .0018 .00170 .00063 .00203 .0000 O2 .11538 .16985 .72692 .0091 .00184 .00063 .00203 .0000 O3 .10964 .00000 .71639 .0086 .00319 .00000 .00324 .0000 O4 .36227 .25338 .78566 .0085 .00215 .00058 .00216 .0000 O5 .35456 .14509 .11797 .0126 .00214 .00068 .00215 .0000 O6 .35406 .11542 .62237 .0108 .00202 .00066 .00192 .0000 O7 .35025 .00000 .27498 .0164 .00295 .00000 .00333 .0000 Table 4-7: atomic coordinates of FR12 at 6.35 GPa Site x y z Ueq/U T1 .28918 .08419 .30703 .0068 .00188 .00053 .00215 .0000 T2 .29204 .17362 .81401 .0078 .00189 .00055 .00188 .0000 M1 .00000 .07871 .50000 .0084 .00000 .00054 .00000 .0000 M2 .00000 .17556 .00000 .0067 .00000 .00069 .00000 .0000 M3 .00000 .00000 .00000 .0042 .00000 .00000 .00000 .0000 M4 .00000 .28005 .50000 .0065 .00000 .00062 .00000 .0000 M4' .00000 .24688 .50000 .0004 .00000 .00366 .00000 .0000 Am .04218 .50000 .06182 .0191 .01012 .00000 .00743 .0000 O1 .10745 .08731 .22174 .0018 .00250 .00121 .00374 .0000 O2 .11643 .17129 .72544 .0091 .00259 .00112 .00334 .0000 O3 .10612 .00000 .71383 .0086 .00651 .00000 .00602 .0000 O4 .36986 .25335 .79093 .0085 .00340 .00100 .00346 .0000 O5 .35312 .14638 .11819 .0126 .00327 .00115 .00332 .0000 O6 .35313 .11559 .62414 .0108 .00319 .00104 .00290 .0000 O7 .34974 .00000 .27581 .0164 .00459 .00000 .00495 .0000 Table 4-8: atomic coordinates of DL5 in air Site x y z Ueq/U T1 .28206 .08561 .30283 .0087 .00004 .00002 .00007 .0001 T2 .29118 .17275 .81140 .0069 .00003 .00002 .00006 .0001 M1 .00000 .08477 .50000 .0126 .00000 .00002 .00000 .0001 M2 .00000 .17755 .00000 .0069 .00000 .00002 .00000 .0001 M3 .00000 .00000 .00000 .0079 .00000 .00000 .00000 .0002 M4 .00000 .27898 .50000 .0114 .00000 .00010 .00000 .0002 M4' .00000 .25653 .50000 .0150 .00000 .00121 .00000 .0000 Am .53585 .00000 .07015 .0624 .00040 .00000 .00065 .0016 A2 .00000 .46676 .00000 .0123 .00000 .00116 .00000 .0057 O1 .10672 .08810 .21791 .0109 .00009 .00005 .00017 .0002 O2 .11881 .17250 .73047 .0104 .00009 .00005 .00017 .0002 O3 .10766 .00000 .71171 .0140 .00014 .00000 .00025 .0003 O4 .36636 .25070 .78895 .0134 .00010 .00005 .00017 .0002 O5 .35049 .13952 .10877 .0133 .00009 .00005 .00017 .0002 O6 .34586 .11772 .60749 .0145 .00010 .00005 .00017 .0002 O7 .34077 .00000 .28290 .0177 .00015 .00000 .00028 .0003 H .20655 .00000 .74475 .0500 .00326 .00000 .00674 .0000 The M and A site occupancy factors were the following: M1 0.604(2) Mg + 0.396(2) Fe M2 0.693(2) Mg + 0.307(2) Fe M3 0.607(2) Mg + 0.393(2) Fe M4 0.923(9) Ca M4' 0.052(6) Fe Am 0.342(4) K A2 0.054(6) Na Table 4-9: atomic coordinates for DL5 at 6.7 GPa Site x y z Ueq/U T1 .28144 .08567 .30379 .0088 .00092 .00026 .00089 .0000 T2 .29076 .17254 .81267 .0068 .00084 .00024 .00093 .0000 M1 .00000 .08486 .50000 .0116 .00000 .00030 .00000 .0000 M2 .00000 .17724 .00000 .0068 .00000 .00030 .00000 .0000 M3 .00000 .00000 .00000 .0084 .00000 .00000 .00000 .0000 M4 .00000 .27843 .50000 .0118 .00000 .00030 .00000 .0000 M4' .00000 .25401 .50000 .0150 .00000 .00482 .00000 .0000 Am .53771 .00000 .05619 .0246 .00441 .00000 .00410 .0000 O1 .10557 .08672 .21728 .0110 .00138 .00061 .00176 .0000 O2 .11935 .17256 .73218 .0101 .00135 .00065 .00185 .0000 O3 .11617 .00000 .71304 .0130 .00264 .00000 .00267 .0000 O4 .36615 .25017 .79206 .0136 .00177 .00050 .00191 .0000 O5 .34995 .13992 .11156 .0122 .00164 .00056 .00174 .0000 O6 .34546 .11784 .61084 .0135 .00161 .00056 .00144 .0000 O7 .33695 .00000 .27758 .0161 .00250 .00000 .00270 .0000 Table 4-10. atomic coordinates of DL5 at 3.65 GPa Site x y z Ueq/U T1 .28470 .08543 .30519 .0088 .00082 .00027 .00089 .0000 T2 .29135 .17302 .81493 .0068 .00078 .00027 .00089 .0000 M1 .00000 .08441 .50000 .0116 .00000 .00034 .00000 .0000 M2 .00000 .17684 .00000 .0068 .00000 .00034 .00000 .0000 M3 .00000 .00000 .00000 .0084 .00000 .00000 .00000 .0000 M4 .00000 .27823 .50000 .0118 .00000 .00034 .00000 .0000 M4' .00000 .26630 .50000 .0150 .00000 .00581 .00000 .0000 Am .53047 .00000 .05357 .0246 .00480 .00000 .00404 .0000 O1 .10586 .08692 .21954 .0110 .00135 .00073 .00208 .0000 O2 .11849 .17202 .73276 .0101 .00129 .00071 .00197 .0000 O3 .11424 .00000 .71912 .0130 .00305 .00000 .00302 .0000 O4 .36727 .25134 .78848 .0136 .00199 .00057 .00223 .0000 O5 .34985 .14222 .11290 .0122 .00161 .00068 .00184 .0000 O6 .34990 .11632 .61728 .0135 .00167 .00061 .00169 .0000 O7 .34379 .00000 .27719 .0161 .00247 .00000 .00313 .0000 Table 4-10: Atomic coordinates of DL5 at4.54 GPa Site x y z Ueq/U T1 .28638 .08524 .30573 .0088 .00136 .00036 .00128 .0000 T2 .29162 .17314 .81487 .0068 .00148 .00037 .00128 .0000 M1 .00000 .08347 .50000 .0116 .00000 .00049 .00000 .0000 M2 .00000 .17735 .00000 .0068 .00000 .00046 .00000 .0000 M3 .00000 .00000 .00000 .0084 .00000 .00000 .00000 .0000 M4 .00000 .27782 .50000 .0118 .00000 .00059 .00000 .0000 M4' .00000 .26414 .50000 .0150 .00000 .00847 .00000 .0000 Am .53181 .00000 .05131 .0246 .00845 .00000 .00618 .0000 O1 .10548 .08704 .21744 .0110 .00179 .00095 .00294 .0000 O2 .11839 .17072 .73319 .0101 .00191 .00092 .00281 .0000 O3 .12287 .00000 .72076 .0130 .00460 .00000 .00440 .0000 O4 .36747 .25091 .78717 .0136 .00276 .00073 .00306 .0000 O5 .35343 .14365 .11710 .0122 .00248 .00084 .00267 .0000 O6 .35060 .11429 .62116 .0135 .00230 .00077 .00216 .0000 O7 .34584 .00000 .27385 .0161 .00302 .00000 .00410 .0000 Table 4-11: atomic coordinates of DL5 at 5.42 GPa Site x y z Ueq/U T1 .28565 .08537 .30661 .0088 .00085 .00027 .00090 .0000 T2 .29234 .17330 .81740 .0068 .00081 .00027 .00084 .0000 M1 .00000 .08416 .50000 .0116 .00000 .00034 .00000 .0000 M2 .00000 .17667 .00000 .0068 .00000 .00033 .00000 .0000 M3 .00000 .00000 .00000 .0084 .00000 .00000 .00000 .0000 M4 .00000 .27675 .50000 .0118 .00000 .00034 .00000 .0000 M4' .00000 .28724 .50000 .0150 .00000 .00558 .00000 .0000 Am .53228 .00000 .04544 .0246 .00544 .00000 .00441 .0000 O1 .10642 .08693 .21724 .0110 .00134 .00073 .00205 .0000 O2 .11789 .17184 .73264 .0101 .00132 .00066 .00195 .0000 O3 .11716 .00000 .71683 .0130 .00305 .00000 .00300 .0000 O4 .36934 .25225 .78646 .0136 .00202 .00056 .00221 .0000 O5 .35384 .14433 .12035 .0122 .00176 .00062 .00190 .0000 O6 .34711 .11548 .61908 .0135 .00183 .00057 .00171 .0000 O7 .34839 .00000 .27470 .0161 .00258 .00000 .00308 .0000