|
CdAs2O6 |
| |
Weil M |
 |
Acta Crystallographica E57 (2001) i22-i23 |
|
Cadmium(II) metaarsenate(V), CdAs2O6 |
|
_database_code_amcsd 0010351 |
|
4.8269 4.8269 4.8660 90 90 120 P-31m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cd 0 0 0 .00641 .00700 .00700 .00522 .00350 0 0 |
|
As 1/3 2/3 .5 .00374 .00321 .00321 .00480 .00161 0 0 |
|
O .6243 0 .2913 .0062 .0067 .0042 .0068 .0021 .0023 0 |
|
|
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| |
|
Cd2As2O7 |
| |
Weil M |
|
Acta Crystallographica E57 (2001) i28-i29 |
|
Cadmium(II) diarsenate(V), Cd2As2O7 |
|
_database_code_amcsd 0010354 |
|
6.9446 9.0365 4.8530 90 101.770 90 C2/m |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cd 0 .30427 .5 .01120 .00994 .01029 .01280 0 .00099 0 |
|
As .22491 0 .91086 .00851 .00690 .01061 .00793 0 .00128 0 |
|
O1 0 0 0 .070 .017 .113 .090 0 .034 0 |
|
O2 .3843 0 .2172 .0148 .0210 .0120 .0084 0 -.0043 0 |
|
O3 .2344 .1541 .7247 .0153 .0164 .0135 .0159 .0041 .0032 .0058 |
|
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| |
|
PbFI |
| |
Weil M, Kubel F |
|
Acta Crystallographica E57 (2001) i80-i81 |
|
Matlockite-type PbFI |
|
_database_code_amcsd 0010361 |
|
4.2374 4.2374 8.800 90 90 90 *P4/nmm |
|
.25 -.25 0 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb .25 .25 .16392 .0225 .0178 .0178 .0318 0 0 0 |
|
I .25 .25 .66297 .0177 .0147 .0147 .0237 0 0 0 |
|
F .75 .25 0 .022 .017 .017 .032 0 0 0 |
|
|
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|
| |
|
Schuetteite |
 |
Weil M |
|
Acta Crystallographica E57 (2001) i98-i100 |
|
Schuetteite, Hg3(SO4)O2, a re-investigation |
|
Locality: synthetic |
|
_database_code_amcsd 0010366 |
|
7.0429 7.0429 10.0166 90 90 120 P3_121 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Hg1 .18904 .50427 .31516 .01543 .0116 .01295 .02007 .00489 -.00111 -.00063 |
|
Hg2 .70266 0 .3333 .01503 .01365 .0100 .0202 .00502 .00068 .0014 |
|
S .2231 0 .3333 .0180 .0183 .0179 .0178 .0089 -.0005 -.0011 |
|
O1 .1553 .4840 .0490 .0169 .009 .007 .028 -.001 -.001 -.001 |
|
O2A .256 .202 .2578 .50 .027 |
|
O2B .133 .123 .2706 .50 .027 |
|
O3A .399 .076 .4362 .50 .025 |
|
O3B .391 .135 .431 .50 .025 |
|
|
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|
| |
|
BaCaAlF7 |
| |
Werner F, Weil M |
|
Acta Crystallographica E59 (2003) i17-i19 |
|
alpha-BaCaAlF7 |
|
_database_code_amcsd 0010396 |
|
5.3664 5.3846 18.8262 90 92.319 90 P2/n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ba .24906 .24041 -.067757 .01162 .01257 .01309 .00916 .00207 -.00020 .00030 |
|
Ca1 .75 .20769 .75 .00786 .0084 .0073 .0078 0 -.0005 0 |
|
Ca2 .25 .68150 .75 .00703 .0064 .0077 .0070 0 .0004 0 |
|
Al .20069 .22470 .38092 .00837 .0091 .0089 .0071 .0002 .0000 .0002 |
|
F1 .5997 .5949 .56404 .0165 .0170 .0201 .0122 -.0069 -.0017 -.0016 |
|
F2 .5649 .8622 .68045 .0141 .0139 .0135 .0153 -.0004 .0054 -.0031 |
|
F3 .0901 .4812 .32626 .0133 .0129 .0121 .0146 -.0013 -.0023 .0047 |
|
F4 .4141 .3614 .69206 .0133 .0136 .0140 .0121 .0027 -.0017 -.0031 |
|
F5 .0530 .7185 .56042 .0159 .0132 .0200 .0151 .0027 .0053 -.0009 |
|
F6 .0154 -.0288 .67494 .0122 .0107 .0138 .0120 -.0022 -.0002 -.0012 |
|
F7 .2750 -.0454 .43446 .0167 .0190 .0144 .0167 .0033 .0005 .0049 |
|
|
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|
| |
|
HgB4O7 |
| |
Weil M |
|
Acta Crystallographica E59 (2003) i40-i42 |
|
HgB4O7, a member of the isotypic MIIB4O7 family (MII = Mg, Mn, Zn, Cd) |
|
_database_code_amcsd 0010401 |
|
8.3994 8.8066 14.1370 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Hg .13938 .112248 .116933 .01136 .01536 .01114 .00757 -.00247 .00404 .00182 |
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B1 .4542 .2810 .0616 .0079 .010 .0087 .0050 .0002 -.0014 .0012 |
|
B2 .5109 .3294 .2348 .0079 .011 .0084 .0045 .0015 -.0008 -.0017 |
|
B3 .5165 .0632 .1609 .0076 .011 .0100 .0016 .0000 -.0001 -.0004 |
|
B4 .7176 .1487 .0489 .0084 .012 .0098 .0037 -.0008 .0010 -.0013 |
|
O1 .0426 .4173 .1895 .0106 .0181 .0094 .0042 .0032 .0009 .0019 |
|
O2 .4003 .1332 .0933 .0082 .0088 .0110 .0049 -.0015 .0001 .0053 |
|
O3 .3627 .3646 -.0064 .0120 .0129 .0116 .0115 -.0018 -.0048 .0066 |
|
O4 .4651 .3834 .1474 .0104 .0194 .0065 .0053 .0022 -.0019 .0013 |
|
O5 .5288 .1730 .2448 .0113 .0222 .0057 .0059 .0012 -.0040 -.0014 |
|
O6 .6153 .2650 .0208 .0098 .0094 .0099 .0101 .0026 .0030 .0051 |
|
O7 .6725 .0526 .1180 .0129 .0130 .0174 .0083 .0059 .0033 .0067 |
|
|
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|
| |
|
KPrF4 |
| |
Werner F, Weil M, Kubel F |
|
Acta Crystallographica E59 (2003) i47-i49 |
|
KPrF4 |
|
_database_code_amcsd 0010403 |
|
6.2727 3.7821 15.578 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .27642 .75 .20181 .01499 .0110 .0213 .0126 0 .0006 0 |
|
Pr .25113 .25 .438200 .00661 .00646 .00644 .00693 0 .00008 0 |
|
F1 .1374 .25 .03669 .0128 .0106 .0131 .0147 0 .0026 0 |
|
F2 -.0044 .75 .44107 .0102 .0099 .0097 .0109 0 .0005 0 |
|
F3 .3956 .75 .36516 .0113 .0124 .0106 .0110 0 .0026 0 |
|
F4 .0883 .25 .30555 .0143 .0170 .0158 .0101 0 -.0026 0 |
|
|
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|
| |
|
ZnHg(AsO4)(OH) |
| |
Weil M |
|
Acta Crystallographica E60 (2004) i25-i27 |
|
ZnHg(AsO4)(OH) with a descloizite-type structure |
|
_database_code_amcsd 0010422 |
|
7.6826 6.2459 8.6691 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Zn 0 0 0 .00928 .0113 .0077 .0088 .0007 -.0005 .0004 |
|
Hg .39038 .25 .82965 .01511 .01543 .02212 .00777 0 .00061 0 |
|
As .35298 .25 .18336 .00693 .0074 .0072 .0062 0 -.00175 0 |
|
O1 .3664 .0245 .2887 .0122 .0148 .0109 .0109 .0000 -.0029 .0016 |
|
O2 .0141 .25 .4532 .0142 .0105 .023 .0097 0 -.0032 0 |
|
O3 .1682 .25 .0768 .0108 .0082 .0072 .017 0 -.0059 0 |
|
O4 .3611 .25 .5879 .0086 .0033 .012 .011 0 .0030 0 |
|
H .264 .25 .556 .03 |
|
|
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|
| |
|
Fe7(AsO4)6 |
| |
Weil M |
|
Acta Crystallographica E60 (2004) i139-i141 |
|
FeII3FeIII4(AsO4)6, the first arsenate adopting the Fe7(PO4)6 structure type |
|
_database_code_amcsd 0010440 |
|
6.5738 8.0973 9.6190 104.843 107.936 101.842 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) |
|
Fe1 .04429 .21905 .02428 .00576 .00552 .00603 .00569 .00182 .00199 .00211 |
|
Fe2 .27791 .30598 .78591 .00756 .00772 .00636 .00962 .00272 .00438 .00263 |
|
Fe3 .61854 .04663 .38694 .00539 .00512 .00577 .00541 .00156 .00213 .00206 |
|
Fe4 0 .5 .5 .00820 .00996 .00604 .00992 .00331 .00505 .00266 |
|
As1 .09889 .09851 .33515 .00456 .00419 .00505 .00442 .00184 .00152 .00145 |
|
As2 .22972 .65095 .27056 .00464 .00390 .00471 .00449 .00089 .00125 .00103 |
|
As3 .60165 .26719 .12624 .00507 .00423 .00557 .00513 .00150 .00123 .00207 |
|
O1 .0104 .6977 .15721 .0085 .0057 .0131 .0091 .0048 .0025 .0066 |
|
O2 .0672 .04996 .14577 .0077 .0117 .0067 .0048 .0029 .0028 .0027 |
|
O3 .1298 .03464 .65593 .0077 .0050 .0080 .0096 .0008 .0042 .0018 |
|
O4 .1344 .3082 .42980 .0134 .0172 .0060 .0172 .0048 .0085 .0007 |
|
O5 .2090 .4370 .19878 .0118 .0152 .0057 .0105 .0031 .0027 -.0007 |
|
O6 .2250 .70213 .45259 .0079 .0103 .0065 .0059 .0003 .0041 .0012 |
|
O7 .3220 .03165 .41751 .0067 .0046 .0096 .0071 .0038 .0018 .0042 |
|
O8 .5256 .22562 .72296 .0073 .0048 .0059 .0099 -.0003 .0036 .0012 |
|
O9 .5524 .1248 .21822 .0137 .0163 .0118 .0104 -.0002 .0013 .0076 |
|
O10 .6470 .7427 .00272 .0090 .0063 .0149 .0076 .0049 .0024 .0057 |
|
O11 .7379 .4727 .26302 .0103 .0113 .0058 .0093 .0003 .0010 .0007 |
|
O12 .7557 .2149 .02408 .0138 .0081 .0213 .0120 .0063 .0058 .0020 |
|
|
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|
| |
|
Cd3[Si3O9] |
| |
Weil M |
|
Acta Crystallographica E61 (2005) i102-i104 |
|
Parawollastonite-type Cd3[Si3O9] |
|
_database_code_amcsd 0010446 |
|
6.9463 7.2563 15.0697 90 94.791 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cd1 .01235 .37607 .248498 .00866 .00874 .00846 .00886 -.00002 .00115 .00004 |
|
Cd2 .24957 .62788 .098674 .00993 .01053 .00889 .01051 .00156 .00171 .00156 |
|
Cd3 .25370 .11992 .101523 .00989 .00982 .00962 .01035 -.00154 .00142 -.00174 |
|
Si1 .23852 .16124 .41008 .00760 .0080 .0077 .0070 .00052 -.0003 -.0002 |
|
Si2 .23940 .59016 .41056 .00734 .0082 .0073 .0064 -.00049 -.0005 -.00004 |
|
Si3 .54611 .37667 .19864 .00723 .0064 .0077 .0075 -.00001 .0000 -.00018 |
|
O1 .0431 .1232 .34626 .0103 .0089 .0137 .0084 -.0008 .0005 -.0009 |
|
O2 .0428 .6305 .34907 .0109 .0090 .0141 .0093 -.0012 .0000 .0020 |
|
O3 .2259 .3799 .01320 .0131 .0202 .0125 .0067 .0006 .0010 -.0011 |
|
O4 .2314 .6289 .51484 .0132 .0235 .0107 .0053 -.0003 .0012 -.0007 |
|
O5 .2977 .37608 .40041 .0137 .0182 .0067 .0165 .0005 .0044 .0000 |
|
O6 .3173 .3745 .20452 .0106 .0058 .0162 .0099 -.0009 .0004 -.0008 |
|
O7 .4167 .0551 .36594 .0121 .0110 .0100 .0150 .0020 -.0008 -.0044 |
|
O8 .5842 .1982 .13334 .0120 .0105 .0104 .0149 .0017 .0001 -.0047 |
|
O9 .6954 .3759 .28588 .0100 .0077 .0147 .0074 .0012 -.0018 .0000 |
|
|
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|
| |
|
MgTe2O5 |
| |
Weil M |
|
Acta Crystallographica E61 (2005) i237-i239 |
|
Redetermination of MgTe2O5 |
|
Locality: synthetic |
|
_database_code_amcsd 0010460 |
|
7.2391 10.6580 5.9880 90 90 90 Pbcn |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg 0 .44331 .25 .00966 .0094 .0092 .0104 0 -.0014 0 |
|
Te .133353 .154562 .010001 .00856 .00683 .00788 .01098 .00041 -.00014 -.00088 |
|
O1 .19064 .29457 .1816 .0145 .0138 .0109 .0189 .0010 -.0022 -.0049 |
|
O2 .35061 .06582 .0487 .0120 .0098 .0123 .0138 .0051 .0015 .0016 |
|
O3 0 .06250 .25 .0156 .0175 .0106 .0186 0 .0092 0 |
|
|
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|
| |
|
FeSO4 |
| |
Weil M |
|
Acta Crystallographica E63 (2007) i192-i192 |
|
The high-temperature beta modification of iron(II) sulfate |
|
Locality: synthetic |
|
_database_code_amcsd 0010479 |
|
8.7042 6.8013 4.7868 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe 0 0 0 .00895 .00881 .00821 .00984 -.00098 .00274 -.00160 |
|
S .32185 .25 .02339 .00617 .00547 .00710 .00596 0 -.00039 0 |
|
O1 .37412 .07077 .16234 .01162 .0131 .01013 .01163 .00265 -.00303 .00258 |
|
O2 .15045 .25 .03136 .00953 .0056 .0089 .0141 0 .00039 0 |
|
O3 .37783 .25 .73194 .01058 .0124 .0119 .0075 0 .0027 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hg3PO4Cl |
| |
Weil M |
| |
Zeitschrift fur Naturforschung B56 (2001) 753-758 |
|
Preparation and crystal structures of (Hg3)(PO4)Cl, (Hg3)(AsO4)Cl and |
|
(Hg3)(AsO4)Br - mercury compounds with the triangular Hg4+3 cluster |
|
_database_code_amcsd 0015846 |
|
8.2912 8.2912 8.2912 90 90 90 P2_13 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Hg .3915 .6408 .4538 .0603 .0398 .0276 .1136 .0102 -.0193 .0194 |
|
P .9862 .9862 .9862 .0082 .0082 .0082 .0082 .0018 .0018 .0018 |
|
O1 .880 .880 .880 .022 |
|
O2 .099 .096 .885 .016 |
|
Cl .2414 .2414 .2414 .020 .020 .020 .020 .003 .003 .003 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Kuznetsovite |
|
Weil M |
| |
Zeitschrift fur Naturforschung B56 (2001) 753-758 |
|
Preparation and crystal structures of (Hg3)(PO4)Cl, (Hg3)(AsO4)Cl and |
|
(Hg3)(AsO4)Br - mercury compounds with the triangular Hg4+3 cluster |
|
Locality: synthetic |
|
_database_code_amcsd 0015847 |
|
8.3983 8.3983 8.3983 90 90 90 P2_13 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Hg .39762 .64198 .44560 .0362 .0242 .0174 .0670 .0044 -.0057 .0137 |
|
As .98440 .98440 .98440 .0089 .0089 .0089 .0089 .0014 .0014 .0014 |
|
O1 .8709 .8709 .8709 .015 .015 .015 .015 -.003 -.003 -.003 |
|
O2 .1091 .1031 .8769 .015 .022 .012 .012 .001 .002 -.005 |
|
Cl .2389 .2389 .2389 .0190 .0190 .0190 .0190 .0019 .0019 .0019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hg3AsO4Br |
| |
Weil M |
| |
Zeitschrift fur Naturforschung B56 (2001) 753-758 |
|
Preparation and crystal structures of (Hg3)(PO4)Cl, (Hg3)(AsO4)Cl and |
|
(Hg3)(AsO4)Br - mercury compounds with the triangular Hg4+3 cluster |
|
_database_code_amcsd 0015848 |
|
8.4611 8.4611 8.4611 90 90 90 P2_13 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Hg .39726 .64017 .44234 .0314 .0229 .0184 .0530 .0044 -.0038 .0117 |
|
As .9851 .9851 .9851 .0095 .0095 .0095 .0095 .0014 .0014 .0014 |
|
O1 .8734 .8734 .8734 .012 |
|
O2 .106 .1037 .8793 .019 |
|
Br .2419 .2419 .2419 .0172 .0172 .0172 .0172 .0024 .0024 .0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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