|
Harmotome |
 |
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 293 K |
|
_database_code_amcsd 0006409 |
|
9.8688 14.1295 8.7092 90 124.74 90 P2_1/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .8620 1/4 .1946 1.82 .0306 .0153 .0233 0 .0161 0 |
|
SiT1 .7363 .0235 .2848 .65 .75 .0079 .0119 .0086 .0012 .0039 -.0003 |
|
AlT1 .7363 .0235 .2848 .35 .75 .0079 .0119 .0086 .0012 .0039 -.0003 |
|
SiT2 .4211 .1410 .0148 .84 .70 .0077 .0075 .0113 .0009 .0049 -.0000 |
|
AlT2 .4211 .1410 .0148 .16 .70 .0077 .0075 .0113 .0009 .0049 -.0000 |
|
SiT3 .0578 .0086 .2901 .70 .84 .0095 .0132 .0091 .0000 .0061 .0009 |
|
AlT3 .0578 .0086 .2901 .30 .84 .0095 .0132 .0091 .0000 .0061 .0009 |
|
SiT4 .1187 .1391 .0341 .77 .92 .0126 .0095 .0129 -.0004 .0097 .0008 |
|
AlT4 .1187 .1391 .0341 .23 .92 .0126 .0095 .0129 -.0004 .0097 .0008 |
|
O1 .1002 .0928 .1927 2.80 .0373 .0413 .0278 -.0092 .0227 .0077 |
|
O2 .6485 .5746 .1674 1.67 .0240 .0197 .0196 .0054 .0107 .0064 |
|
O3 .6127 .1172 .1784 1.40 .0137 .0204 .0189 .0059 .0054 .0001 |
|
O4 .0060 .9083 .1738 1.89 .0244 .0263 .0211 -.0013 .0088 -.0090 |
|
O5 .9050 .0526 .2965 1.47 .0151 .0194 .0213 .0021 .0119 .0018 |
|
O6 .3111 .3692 .1001 2.04 .0187 .0330 .0257 -.0043 .0164 -.0043 |
|
O7 .7785 .4879 .4963 1.69 .0163 .0317 .0163 -.0036 .0099 -.0025 |
|
O8 .5845 3/4 .0524 1.91 .0347 .0111 .0268 0 .0207 0 |
|
O9 .0640 1/4 .0230 2.15 .0230 .0172 .0415 0 .0190 0 |
|
O10 .8041 3/4 .4924 4.50 .0605 .0747 .0356 0 .0167 0 |
|
O20 .1158 3/4 .4645 4.04 .0899 .0277 .0358 0 .0343 0 |
|
O30 .3010 .8627 .1271 4.69 .0613 .0749 .0420 -.0095 .0254 -.0225 |
|
O40 .512 1/4 .486 17.4 .211 .388 .0603 0 .0304 0 |
|
O50 .496 .562 .474 11.3 .0505 .314 .0656 .0459 .0334 .0850 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Harmotome |
|
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 100 K |
|
_database_code_amcsd 0006410 |
|
9.841 14.085 8.680 90 124.78 90 P2_1/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .8661 1/4 .1958 .98 .0160 .0076 .0137 0 .0089 0 |
|
SiT1 .7370 .0264 .2844 .65 .51 .0070 .0055 .0067 -.0003 .0028 -.0008 |
|
AlT1 .7370 .0264 .2844 .35 .51 .0070 .0055 .0067 -.0003 .0028 -.0008 |
|
SiT2 .4221 .1416 .0123 .84 .43 .0046 .0025 .0092 .0015 .0031 -.0005 |
|
AlT2 .4221 .1416 .0123 .16 .43 .0046 .0025 .0092 .0015 .0031 -.0005 |
|
SiT3 .0596 .0060 .2917 .70 .62 .0085 .0076 .0073 .0005 .0046 .0015 |
|
AlT3 .0596 .0060 .2917 .30 .62 .0085 .0076 .0073 .0005 .0046 .0015 |
|
SiT4 .1247 .1387 .0383 .77 .58 .0090 .0053 .0079 .0016 .0055 .0012 |
|
AlT4 .1247 .1387 .0383 .23 .58 .0090 .0053 .0079 .0016 .0055 .0012 |
|
O1 .1058 .0858 .1922 2.63 .0337 .0297 .0263 -.0078 .0201 .0053 |
|
O2 .6460 .5717 .1649 1.07 .0158 .0070 .0178 .0004 .0085 .0040 |
|
O3 .6159 .1223 .1753 .82 .0110 .0062 .0138 .0021 .0059 .0016 |
|
O4 .0015 .9054 .1751 1.38 .0168 .0190 .0165 .0007 .0065 -.0036 |
|
O5 .9091 .0532 .3005 .94 .0116 .0141 .0099 .0035 .0043 .0054 |
|
O6 .3183 .3689 .1038 1.42 .0149 .0213 .0178 -.0071 .0106 -.0051 |
|
O7 .7764 .4830 .4952 1.19 .0150 .0146 .0156 -.0021 .0099 -.0009 |
|
O8 .5956 3/4 .0660 1.09 .0177 .0017 .0221 0 .0131 0 |
|
O9 .0728 1/4 .0328 1.79 .0167 .0205 .0306 0 .0164 0 |
|
O10 .8033 3/4 .4971 2.78 .0336 .0438 .0282 0 .0103 0 |
|
O20 .1085 3/4 .4592 2.33 .0517 .0188 .0180 0 .0155 0 |
|
O30 .2971 .8633 .1275 3.73 .0570 .0513 .0335 -.0071 .0281 -.0139 |
|
O40 .5027 1/4 .4855 13.5 .221 .246 .0595 0 .010 0 |
|
O50 .4926 .565 .4661 6.5 .0389 .137 .0721 .0165 .0328 .047 |
|
|
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View JMOL 3-D Structure
|
| |
|
Harmotome |
|
Stuckenschmidt E, Fuess H, Kvick A |
| |
European Journal of Mineralogy 2 (1990) 861-874 |
|
Investigation of the structure of harmotome by X-ray (293 K, 100 K) |
|
and neutron diffraction (15 K) |
|
Sample: 15 K |
|
_database_code_amcsd 0006411 |
|
9.884 14.100 8.655 90 124.59 90 P2_1/m |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .8271 1/4 .1945 .69 .0095 .0070 .0098 0 .0041 0 |
|
SiT1 .7322 .0052 .2913 .63 .36 .0051 .0057 .0029 .0028 .0017 0.00 |
|
AlT1 .7322 .0052 .2913 .30 .36 .0051 .0057 .0029 .0028 .0017 0.00 |
|
SiT2 .4150 .1387 .0409 .72 .55 .0056 .0059 .0092 .0006 .0041 -.0007 |
|
AlT2 .4150 .1387 .0409 .25 .55 .0056 .0059 .0092 .0006 .0041 -.0007 |
|
SiT3 .0463 .0281 .2838 .61 .46 .0081 .0036 .0058 -.0035 .0034 -.0017 |
|
AlT3 .0463 .0281 .2838 .33 .46 .0081 .0036 .0058 -.0035 .0034 -.0017 |
|
SiT4 .0897 .1414 .0117 .71 .47 .0075 .0051 .0054 -.0008 .0055 .0014 |
|
AlT4 .0897 .1414 .0117 .23 .47 .0075 .0051 .0054 -.0008 .0055 .0014 |
|
O1 .0554 .1232 .1749 .99 .0155 .0103 .0117 -.0035 .0099 -.0025 |
|
O2 .6726 .5955 .1725 1.44 .0244 .0167 .0136 .0076 .0114 .0054 |
|
O3 .5867 .0854 .1945 1.86 .0206 .0257 .0243 .0137 .0096 .0062 |
|
O4 .0203 .9300 .1660 1.22 .0203 .0124 .0136 -.0036 .0111 -.0053 |
|
O5 .8904 .0526 .2993 .97 .0136 .0116 .0116 .0007 .0082 .0008 |
|
O6 .2877 .3704 .1073 1.42 .0120 .0241 .0176 -.0016 .0099 -.0050 |
|
O7 .7820 .5195 .5045 1.33 .0120 .0249 .0138 -.0007 .0069 -.0035 |
|
O8 .5366 3/4 .9614 1.41 .0165 .0108 .0263 0 .0158 0.00 |
|
O9 .0292 1/4 .9316 1.17 .0161 .0106 .0177 0 .0098 0 |
|
O10 .8463 3/4 .4555 1.91 .0406 .0165 .0151 0 .0027 0 |
|
H1 .2043 .1969 .6238 2.99 .0418 .0252 .0464 .0008 .0109 .0084 |
|
O20 .1928 3/4 .4942 2.38 .0304 .0458 .0142 0 .0030 0 |
|
H2 .2702 .7065 .5020 .39 6.07 .0069 .129 .0331 .055 .0330 .0166 |
|
H22 .1131 3/4 .3656 5.28 .0399 .140 .0207 0 .0056 0 |
|
O30 .3330 .6373 .1280 3.12 .0381 .0539 .0263 .0094 .0077 .0204 |
|
H3 .4538 .6242 .1546 .45 4.52 .0571 .0620 .0525 .0204 .0366 .0188 |
|
H33 .3792 .6402 .2429 .92 10.71 .108 .253 .0456 .0900 .0517 .0700 |
|
H333 .2753 .5925 .1496 .60 12.18 .179 .210 .074 -.123 -.019 .081 |
|
O40 .4165 .2035 .4928 .21 4.63 .0223 .129 .0241 .0346 .0170 .0043 |
|
H40 .4205 .1665 .3826 .66 11.99 .1516 .246 .0590 -.040 .059 -.031 |
|
H400 .3199 .2190 .4850 .21 4.39 .044 .067 .055 .015 .017 .001 |
|
O41 .5318 1/4 .4913 .18 3.94 .0141 .113 .0033 0 .0068 0 |
|
O50 .4681 .5514 .4607 .45 8.64 .0454 .241 .0421 .059 .0311 .031 |
|
H50 .4042 .5348 .4849 .43 8.15 .084 .148 .078 .004 .031 .076 |
|
H500 .4190 .0276 .5073 .42 9.61 .062 .236 .067 -.069 .038 -.075 |
|
O51 .4062 .6350 .4681 .17 3.44 .054 .046 .0313 -.005 .03 -.0005 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Natrolite-NH4 exchanged |
| |
Stuckenschmidt E, Kassner D, Joswig W, Baur W H |
| |
European Journal of Mineralogy 4 (1992) 1229-1240 |
|
Flexibility and distortion of the collapsible framework |
|
of NAT topology: the crystal structure of NH4-exchanged natrolite |
|
_database_code_amcsd 0006462 |
|
17.899 18.390 6.529 90 90 90.0 C2_1 |
|
atom x y z Uiso |
|
Si11 .49966 .49286 .0007 .0088 |
|
Si13 .25710 .75007 .7496 .0103 |
|
Si21 .34558 .28565 .6255 .0081 |
|
Si22 .64876 .71517 .6245 .0077 |
|
Si23 .40258 .53316 .3731 .0084 |
|
Si24 .09972 .96398 .3742 .0092 |
|
Al11 .46489 .40239 .6169 .0081 |
|
Al12 .53541 .59234 .6170 .0082 |
|
Al13 .28664 .65342 .3645 .0086 |
|
Al14 .21584 .84406 .3653 .0086 |
|
O11 .5116 .5629 .8579 .0152 |
|
O12 .4839 .4191 .8726 .0142 |
|
O13 .2687 .6772 .6196 .0179 |
|
O14 .2409 .8211 .6146 .0187 |
|
O21 .4297 .3147 .5870 .0112 |
|
O22 .5652 .6820 .6280 .0102 |
|
O23 .3184 .5635 .3569 .0120 |
|
O24 .1843 .9335 .3604 .0120 |
|
O31 .4015 .4655 .5275 .0170 |
|
O32 .6022 .5382 .5054 .0185 |
|
O33 .6496 .7872 .7583 .0162 |
|
O34 .3505 .2179 .7805 .0131 |
|
O41 .2955 .3487 .7227 .0163 |
|
O42 .7072 .6561 .7049 .0163 |
|
O43 .4604 .5948 .4480 .0125 |
|
O44 .5439 .4052 .4688 .0176 |
|
O51 .3132 .2613 .3998 .0159 |
|
O52 .6674 .7334 .3803 .0142 |
|
O53 .5748 .4829 .1414 .0190 |
|
O54 .4264 .5064 .1476 .0170 |
|
N1 .4474 .2852 .0900 .0203 |
|
H11 .425 .287 .224 .0203 |
|
H12 .454 .3353 .054 .0203 |
|
H13 .495 .264 .091 .0203 |
|
H14 .415 .261 .001 .0203 |
|
N2 .4741 .8104 .6512 .0204 |
|
H21 .509 .837 .740 .0204 |
|
H22 .454 .840 .547 .0204 |
|
H23 .429 .789 .719 .0204 |
|
H24 .495 .771 .583 .0204 |
|
N3 .7208 .4438 .8947 .0301 |
|
H31 .731 .410 .786 .0301 |
|
H32 .725 .422 1.027 .0301 |
|
H33 .752 .486 .886 .0301 |
|
H34 .671 .461 .863 .0301 |
|
N4 .2940 .5437 .8640 .0380 |
|
H41 .277 .576 .762 .0380 |
|
H42 .334 .516 .817 .0380 |
|
H43 .309 .571 .978 .0380 |
|
H44 .252 .514 .909 .0380 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Natrolite |
|
Stuckenschmidt E, Joswig W, Baur W H |
| |
European Journal of Mineralogy 8 (1996) 85-92 |
|
Flexibility and distortion of the collapsible framework of NAT topology: |
|
the crystal structure of H3O-natrolite |
|
_database_code_amcsd 0006614 |
|
17.912 18.474 6.542 90 90 90.00 C2_1 |
|
atom x y z Uiso |
|
Si11 .5025 .5051 -.0016 .029 |
|
Si13 .7449 .2479 .2513 .029 |
|
Si21 .6534 .7160 .3752 .024 |
|
Si22 .3513 .2844 .3755 .023 |
|
Si23 .5984 .4656 .6267 .030 |
|
Si24 .9019 .0367 .6245 .029 |
|
Al11 .5359 .5968 .3840 .025 |
|
Al12 .4650 .4072 .3829 .027 |
|
Al13 .7132 .3448 .6345 .027 |
|
Al14 .7853 .1554 .6344 .027 |
|
O11 .4875 .4349 .1356 .034 |
|
O12 .5180 .5774 .1239 .031 |
|
O13 .7350 .3197 .3881 .045 |
|
O14 .7607 .1756 .3851 .044 |
|
O21 .5703 .6861 .4112 .035 |
|
O22 .4344 .3169 .3789 .032 |
|
O23 .6829 .4339 .6368 .030 |
|
O24 .8172 .0676 .6420 .029 |
|
O31 .5999 .5342 .4813 .043 |
|
O32 .3975 .4637 .4917 .039 |
|
O33 .3509 .2121 .2432 .040 |
|
O34 .6490 .7836 .2210 .033 |
|
O41 .7078 .6531 .2878 .035 |
|
O42 .2915 .3436 .2892 .032 |
|
O43 .5418 .4055 .5524 .038 |
|
O44 .4551 .5951 .5297 .046 |
|
O51 .6842 .7386 .5996 .040 |
|
O52 .3298 .2678 .6142 .036 |
|
O53 .4285 .5143 -.1411 .043 |
|
O54 .5773 .4913 -.1416 .036 |
|
O1 .9513 .2913 .3923 .083 |
|
H11 .997 .260 .396 .083 |
|
H12 .957 .336 .479 .083 |
|
H13 .926 .308 .266 .083 |
|
O2 .5282 .1893 .3512 .045 |
|
H21 .500 .153 .265 .045 |
|
H22 .496 .231 .394 .045 |
|
H23 .577 .200 .285 .045 |
|
O3 .2833 .5491 .1272 .134 |
|
O4 .7150 .4554 .1385 .143 |
|
|
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View JMOL 3-D Structure
|
| |
|
Mesolite |
|
Stuckenschmidt E, Kirfel A |
| |
European Journal of Mineralogy 12 (2000) 571-579 |
|
Zeolites of NAT topology: Structure refinement of mesolite from single crystal |
|
X-ray data and comparison with the structures of natrolite and scolecite |
|
_database_code_amcsd 0006834 |
|
18.4049 56.655 6.5443 90 90 90 Fdd2 |
|
atom x y z Uiso |
|
Na .96747 .76095 .6316 .0192 |
|
Ca .22803 .82739 .8815 .0116 |
|
Al1 .78692 .78024 .6131 .0064 |
|
Al10 .95151 .86235 .8930 .0066 |
|
Al100 .03627 .80211 .8930 .0066 |
|
Si1 .75 .75 0 .0070 |
|
Si10 .00431 .83181 .2775 .0068 |
|
Si2 .15500 .76431 .8722 .0062 |
|
Si20 .08791 .84687 .6522 .0066 |
|
Si200 .90185 .81979 .6506 .0064 |
|
O1 .02290 .80807 .1523 .0120 |
|
O10 .98495 .85318 .1283 .0147 |
|
O100 .76808 .77289 .8649 .0129 |
|
O2 .82359 .80834 .5965 .0088 |
|
O20 .16645 .85931 .6711 .0100 |
|
O200 .07259 .77381 .8636 .0090 |
|
O3 .09621 .82336 .7947 .0115 |
|
O30 .88932 .84186 .8016 .0122 |
|
O300 .84344 .75870 .5153 .0123 |
|
O4 .20948 .78462 .9593 .0110 |
|
O40 .02187 .86354 .7179 .0126 |
|
O400 .95582 .80064 .7530 .0128 |
|
O5 .93731 .82794 .4339 .0134 |
|
O50 .07621 .83890 .4132 .0120 |
|
O500 .18021 .75698 .6416 .0131 |
|
O6 .7815 .81608 .0760 .0354 |
|
O60 .20078 .84820 .1835 .0310 |
|
O600 .05341 .76845 .3771 .0211 |
|
O7 .81792 .85685 .3648 .0261 |
|
H61 .773 .8044 .009 .04 |
|
H62 .823 .8199 .038 .18 |
|
H601 .160 .8435 .234 .14 |
|
H602 .217 .8568 .269 .06 |
|
H6001 .046 .7821 .316 .05 |
|
H6002 .095 .7697 .430 .05 |
|
H71 .862 .8540 .315 .14 |
|
H72 .805 .8713 .330 .16 |
|
|
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|
| |
|
Natrolite |
|
Stuckenschmidt E, Joswig W, Baur W H |
| |
Physics and Chemistry of Minerals 19 (1993) 562-570 |
|
Natrolite, Part I: refinement of high-order data, separation |
|
of internal and external vibrational amplitudes from |
|
displacement parameters |
|
_database_code_amcsd 0007751 |
|
18.2929 18.6407 6.5871 90 90 90 Fdd2 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 0 0 0 .993 .00668 .00791 .00776 .00438 .00026 .00000 .00000 |
|
Si2 .15323 .21135 .62273 .986 .00579 .00508 .00608 .00620 -.00060 -.00032 -.00043 |
|
Al .03739 .09374 .61525 .993 .00608 .00660 .00523 .00643 -.00039 -.00031 -.00032 |
|
O1 .02269 .06853 .86619 1.015 .01442 .02149 .01220 .00957 -.00240 .00159 .00328 |
|
O2 .07010 .18183 .60974 1.013 .00860 .00661 .00712 .01209 -.00147 -.00071 .00001 |
|
O3 .09850 .03512 .50019 1.014 .01318 .01203 .01017 .01735 .00224 .00034 -.00632 |
|
O4 .20637 .15267 .72579 1.020 .01303 .01049 .01183 .01678 .00227 -.00555 .00081 |
|
O5 .18035 .22733 .39022 1.013 .01482 .01287 .02195 .00964 -.00283 .00394 .00214 |
|
Na .22074 .03077 .61761 .991 .01671 .01581 .01594 .01839 -.00152 -.00284 -.00189 |
|
Ow .05648 .18951 .11087 1.001 .02218 .0249 .0225 .0192 .00183 -.0005 -.0013 |
|
H1 .0520 .1440 .057 .055 |
|
H2 .1010 .1883 .161 .055 |
|
|
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View JMOL 3-D Structure
|
| |
|
Scolecite |
|
Stuckenschmidt E, Joswig W, Baur W H, Hofmeister W |
| |
Physics and Chemistry of Minerals 24 (1997) 403-410 |
|
Scolecite, Part I: Refinement of high-order data, separation of |
|
internal and external vibrational amplitudes from displacement parameters |
|
_database_code_amcsd 0008025 |
|
18.502 18.974 6.525 90 90.615 90 Fd |
|
atom x y z Uiso |
|
Ca .47393 .73179 .36470 .01099 |
|
Al1 .53302 .59168 .61120 .00588 |
|
Al10 .45014 .41292 .61564 .00617 |
|
Si1 .50000 .50440 .00000 .00603 |
|
Si2 .64989 .70685 .62019 .00577 |
|
Si20 .33444 .29244 .62550 .00564 |
|
O1 .51589 .57450 .86835 .00164 |
|
O10 .48314 .43812 .85594 .01280 |
|
O2 .57062 .67464 .57552 .00858 |
|
O20 .41280 .32898 .64013 .00906 |
|
O3 .59211 .52626 .52419 .01076 |
|
O30 .39248 .47951 .53072 .01229 |
|
O4 .45456 .60378 .45885 .01146 |
|
O40 .51956 .40642 .43755 .01202 |
|
O5 .43275 .51631 .15256 .01214 |
|
O50 .57178 .48514 .13908 .01113 |
|
O6 .53024 .70120 .0625 .0328 |
|
O60 .44574 .79528 .6629 .0292 |
|
O7 .56282 .82040 .3583 .0243 |
|
H61 .514 .667 .006 .08 |
|
H62 .567 .727 .020 .052 |
|
H601 .421 .772 .714 .06 |
|
H602 .484 .800 .728 .10 |
|
H71 .606 .819 .332 .050 |
|
H72 .550 .861 .378 .046 |
|
|
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View JMOL 3-D Structure
|
| |
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