Perraultite Sokolova E, Day M C, Hawthorne F C, Agakhanov A A, Camara F, Uvarova Y A, Della Ventura G The Canadian Mineralogist 59 (2021) 1-15 From structure topology to chemical composition. XXIX. Revision of the crystal structure of perraultite, NaBaMn4Ti2(Si2O7)2O2(OH)2F, a seidozerite-supergroup TS-block mineral from the Oktyabr'skii massiff, Ukraine, and discreditation of surkhobite Locality: Oktyabr'skii massif, Donetsk region, Ukraine _database_code_amcsd 0020975 10.741 13.841 11.079 108.174 99.186 89.99 C-1 atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) MnMO(1) 0 0 .5 .63 .00825 .0062 .0075 .0112 .00007 .00093 .00343 Fe2+MO(1) 0 0 .5 .30 .00825 .0062 .0075 .0112 .00007 .00093 .00343 Fe3+MO(1) 0 0 .5 .02 .00825 .0062 .0075 .0112 .00007 .00093 .00343 ZnMO(1) 0 0 .5 .02 .00825 .0062 .0075 .0112 .00007 .00093 .00343 MgMO(1) 0 0 .5 .01 .00825 .0062 .0075 .0112 .00007 .00093 .00343 AlMO(1) 0 0 .5 .005 .00825 .0062 .0075 .0112 .00007 .00093 .00343 ZrMO(1) 0 0 .5 .005 .00825 .0062 .0075 .0112 .00007 .00093 .00343 MnMO(2) .5 0 .5 .63 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 Fe2+MO(2) .5 0 .5 .30 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 Fe3+MO(2) .5 0 .5 .02 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 ZnMO(2) .5 0 .5 .02 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 MgMO(2) .5 0 .5 .01 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 AlMO(2) .5 0 .5 .005 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 ZrMO(2) .5 0 .5 .005 .0171 .0074 .0256 .0231 -.0055 -.0048 .0184 MnMO(3) .24838 .87343 .48770 .63 .00776 .00648 .00740 .00921 .00076 .00131 .00235 Fe2+MO(3) .24838 .87343 .48770 .30 .00776 .00648 .00740 .00921 .00076 .00131 .00235 Fe3+MO(3) .24838 .87343 .48770 .02 .00776 .00648 .00740 .00921 .00076 .00131 .00235 ZnMO(3) .24838 .87343 .48770 .02 .00776 .00648 .00740 .00921 .00076 .00131 .00235 MgMO(3) .24838 .87343 .48770 .01 .00776 .00648 .00740 .00921 .00076 .00131 .00235 AlMO(3) .24838 .87343 .48770 .005 .00776 .00648 .00740 .00921 .00076 .00131 .00235 ZrMO(3) .24838 .87343 .48770 .005 .00776 .00648 .00740 .00921 .00076 .00131 .00235 MnMO(4) .74689 .87093 .49025 .63 .00785 .00686 .00750 .00922 .00032 .00146 .00262 Fe2+MO(4) .74689 .87093 .49025 .30 .00785 .00686 .00750 .00922 .00032 .00146 .00262 Fe3+MO(4) .74689 .87093 .49025 .02 .00785 .00686 .00750 .00922 .00032 .00146 .00262 ZnMO(4) .74689 .87093 .49025 .02 .00785 .00686 .00750 .00922 .00032 .00146 .00262 MgMO(4) .74689 .87093 .49025 .01 .00785 .00686 .00750 .00922 .00032 .00146 .00262 AlMO(4) .74689 .87093 .49025 .005 .00785 .00686 .00750 .00922 .00032 .00146 .00262 ZrMO(4) .74689 .87093 .49025 .005 .00785 .00686 .00750 .00922 .00032 .00146 .00262 MnMO(5) .49753 .74723 .49547 .63 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 Fe2+MO(5) .49753 .74723 .49547 .30 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 Fe3+MO(5) .49753 .74723 .49547 .02 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 ZnMO(5) .49753 .74723 .49547 .02 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 MgMO(5) .49753 .74723 .49547 .01 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 AlMO(5) .49753 .74723 .49547 .005 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 ZrMO(5) .49753 .74723 .49547 .005 .01020 .0065 .0085 .0138 .00114 -.00019 .00171 TiMH(1) .53378 .31997 .20268 .92 .00556 .00493 .00531 .00683 .00067 .00149 .00221 NbMH(1) .53378 .31997 .20268 .08 .00556 .00493 .00531 .00683 .00067 .00149 .00221 TiMH(2) .53351 .78119 .20066 .92 .00566 .00489 .00507 .00723 .00067 .00157 .00196 NbMH(2) .53351 .78119 .20066 .08 .00566 .00489 .00507 .00723 .00067 .00157 .00196 Si(1) .77783 .95008 .23880 .00590 .0057 .0052 .0067 .0005 .0015 .0014 Si(2) .30102 .95095 .23684 .00599 .0057 .0053 .0069 .0008 .0014 .0016 Si(3) .77813 .16840 .23814 .00574 .0058 .0052 .0064 .0010 .0016 .0018 Si(4) .30023 .16904 .23767 .00586 .0056 .0055 .0066 .0004 .0013 .0020 BaAP(1) 0 0 0 .01068 .01113 .01074 .00989 .00082 .00199 .00272 KAP(2) .49963 .03578 .00007 .41 .0308 .0147 .0561 .0187 .0008 .0038 .0072 BaAP(2) .49963 .03578 .00007 .08 .0308 .0147 .0561 .0187 .0008 .0038 .0072 RbAP(2) .49963 .03578 .00007 .03 .0308 .0147 .0561 .0187 .0008 .0038 .0072 NaBP(1) .25 .25 0 .74 .0130 .0195 .0151 .0032 .0118 .0018 .0011 CaBP(1) .25 .25 0 .25 .0130 .0195 .0151 .0032 .0118 .0018 .0011 NaBP(2) .75 .25 0 .68 .0121 .0184 .0130 .0033 -.0089 .0007 .0008 CaBP(2) .75 .25 0 .30 .0121 .0184 .0130 .0033 -.0089 .0007 .0008 O(1) .90437 .91856 .17663 .0107 .0091 .0119 .0138 .0049 .0058 .0061 O(2) .15495 .91749 .17383 .0107 .0074 .0120 .0140 -.0016 .0001 .0066 O(3) .66365 .22114 .17299 .0100 .0091 .0108 .0118 .0044 .0027 .0058 O(4) .39438 .22217 .17394 .0102 .0094 .0114 .0114 -.0012 .0026 .0057 O(5) .66352 .86496 .17115 .0097 .0094 .0076 .0110 -.0025 .0022 .0014 O(6) .39450 .86586 .17199 .0097 .0089 .0078 .0115 .0038 .0021 .0014 O(7) .40305 .66962 .17398 .0106 .0096 .0085 .0137 -.0007 .0059 .0015 O(8) .65453 .66956 .17208 .0108 .0073 .0090 .0144 .0019 -.0003 .0023 O(9) .72537 .05000 .20068 .0094 .0090 .0062 .0130 -.0002 .0005 .0040 O(10) .33998 .05024 .19769 .0095 .0110 .0065 .0129 .0025 .0053 .0041 O(11) .80699 .97656 .39455 .0088 .0091 .0090 .0073 .0006 .0008 .0016 O(12) .32079 .97945 .39313 .0093 .0099 .0099 .0075 .0003 .0010 .0020 O(13) .30960 .71842 .39388 .0089 .0089 .0092 .0072 .0004 .0013 .0006 O(14) .31839 .21915 .39332 .0088 .0095 .0089 .0075 .0001 .0013 .0018 OXOM(1) .56498 .35495 .37534 .0099 .0092 .0111 .0080 .0006 .0004 .0014 OXOM(2) .56385 .83178 .37291 .0105 .0093 .0134 .0082 -.0009 .0005 .0031 OhXOA(1) .56402 .60170 .41054 .85 .0114 .0118 .0123 .0095 .0006 .0014 .0028 FXOA(1) .56402 .60170 .41054 .15 .0114 .0118 .0123 .0095 .0006 .0014 .0028 OhXOA(2) .56399 .10444 .41416 .84 .0105 .0101 .0107 .0098 .0007 .0017 .0022 FXOA(2) .56399 .10444 .41416 .16 .0105 .0101 .0107 .0098 .0007 .0017 .0022 FXPM .50062 .27386 .00091 .0126 .0151 .0138 .0078 .0005 .0011 .0020 H(1) .547 .585 .317 .85 .01366 H(2) .548 .083 .3205 .84 .01254