Kainite
Robinson P D, Fang J H, Ohya Y
American Mineralogist 57 (1972) 1325-1332
The crystal structure of kainite
Locality: Stassfurt, Germany
_database_code_amcsd 0000291
19.72 16.23 9.53 90 94.92 90 C2/m
atom x y z Biso
K1 .19158 .5 .4203 1.80
K2 .19318 0 .9398 1.56
K3 .19487 .3064 .8483 2.00
S1 .09695 .3308 .5175 .69
S2 .09805 .1672 .0136 .75
Mg1 0 .5 .5 .87
Mg2 0 0 0 1.00
Mg3 .25000 .25 .5 1.14
Mg4 .00026 .2484 .2481 1.00
Cl1 .21470 0 .2730 2.45
Cl2 .13985 0 .6231 2.27
Cl3 .17890 .3892 .1357 2.35
O1 .0710 .2317 .9152 1.30
O2 .0707 .2694 .4142 1.37
O3 .0749 .3107 .6569 1.29
O4 .0734 .4133 .4744 1.52
O5 .0715 .0859 .9646 1.56
O6 .0760 .1844 .1552 1.14
O7 .1721 .3316 .5261 1.25
O8 .1722 .1668 .0183 1.34
Wat1 .0399 0 .2197 1.65
Wat2 .0193 .5 .7192 1.42
Wat3 .2133 .1727 .6510 2.19
Wat4 .0259 .3588 .1468 1.48
Wat5 .0200 .1354 .6489 1.74
Wat6 .1963 .1849 .3438 1.80
Wat7 .1454 .5 .8430 4.49
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Kainite
Borisov A S, Siidra O I, Ugolkov V L, Kuznetsov A N, Firsova V A, Charkin D O, Platonova N V, Pekov I V
Mineralogical Magazine 86 (2022) 37-48
Complex hydrogen bonding and thermal behaviour over a wide temperature range
of kainite KMg(SO4)Cl*2.75H2O
Note: T = 100 K
Locality: Wilhelmshall, Halberstadt, Saxony-Anhalt, Germany
_database_code_amcsd 0021072
19.6742 16.18240 9.49140 90 94.8840 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)
K1 .19146 .5 .41940 .00972 .0086 .0101 .0108 0 .00303 0
K2 .19274 0 .93944 .00870 .0079 .0091 .0094 0 .00215 0
K3 .19459 .30633 .84773 .01079 .00961 .01477 .00804 -.00289 .00105 -.00005
Mg1 0 .5 .5 .0056 .0043 .0061 .0064 0 .0011 0
Mg2 0 0 0 .0060 .0052 .0063 .0066 0 .0015 0
Mg3 .25 .25 .5 .00650 .0054 .0070 .0072 .0006 .0017 .0000
Mg4 .00014 .24850 .24822 .00590 .0051 .0074 .0053 .0002 .0006 -.0005
S1 .09713 .33123 .51696 .00498 .00396 .0060 .00497 .00030 .00056 .00014
S2 -.09851 .16750 -.01353 .00515 .00431 .0062 .00502 .00003 .00069 .00004
Cl1 .21237 0 .27354 .01229 .0153 .0112 .0105 0 .0013 0
Cl2 .13966 0 .62304 .01103 .0102 .0109 .0121 0 .00190 0
Cl3 .17902 .38978 .13560 .01358 .00884 .0162 .0160 -.00235 .00302 -.00495
O1 .07142 .23267 .91539 .0081 .0075 .0086 .0079 .0002 -.0002 .0012
O2 .07127 .26847 .41419 .0087 .0074 .0100 .0084 .0000 -.0004 -.0017
O3 .07516 .31213 .65747 .0087 .0081 .0121 .0063 -.0016 .0023 .0009
O4 .07351 .41410 .47141 .0084 .0077 .0077 .0102 .0022 .0022 .0017
O5 .07163 .08636 .96308 .0082 .0085 .0065 .0097 -.0011 .0020 -.0015
O6 .07652 .18429 .15636 .0081 .0076 .0106 .0063 .0013 .0018 -.0010
O7 .17258 .33261 .52621 .0074 .0049 .0072 .0100 .0005 .0009 -.0004
O8 .17301 .16660 .01779 .0080 .0052 .0097 .0093 .0004 .0008 .0006
OW1 .04007 0 .21913 .0095 .0095 .0113 .0079 0 .0018 0
OW2 .02095 .5 .71999 .0091 .0089 .0111 .0073 0 .0008 0
OW3 .21256 .17391 .65194 .0124 .0120 .0111 .0145 .0001 .0032 .0033
OW4 .02579 .35847 .14657 .0088 .0082 .0085 .0098 .0000 .0019 -.0004
OW5 .01978 .13549 .64843 .0096 .0088 .0096 .0104 .0020 .0013 -.0002
OW6 .19665 .18599 .34253 .0107 .0078 .0115 .0124 .0017 -.0020 -.0030
OW7 .14690 .5 .8420 .0434 .0126 .106 .0111 0 -.0012 0
H1A .0910 0 .231 .065
H1B .014 0 .305 .065
H2A .0706 .5 .753 .065
H2B 0 .5 .812 .065
H3A .2469 .150 .724 .065
H3B .1823 .1249 .634 .065
H4A .0758 .365 .140 .065
H4B .0040 .4039 .198 .065
H5A .0646 .1068 .651 .065
H5B -.0084 .0939 .695 .065
H6A .2006 .1254 .327 .065
H6B .1528 .205 .293 .065
H7A .1921 .5 .801 .065
H7B .149 .5 .9473 .065
Download AMC data (View Text File )Download CIF data (View Text File )Download diffraction data (View Text File )View JMOL 3-D Structure (permalink )
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 