American Mineralogist Crystal Structure Database

46 matching records for this search.

Zimbabweite
Download hom/zimbabweite.pdf
Duesler E N, Chakoumakos B C, Foord E E
Download am/vol73/AM73_1186.pdf
American Mineralogist 73 (1988) 1186-1190
Zimbabweite, Na(Pb,Na,K)2As4(Ta,Nb,Ti)4O18, an arsenite-tantalate with a
novel corner-linked octahedral sheet
_database_code_amcsd 0001200
12.245 15.287 8.684 90 90 90 *Ccmb
.25 .25 0
atom      x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ta1  .81379 .37712 .30173  .75  .0105  .0102  .0092  .0003  .0003  .0006
Nb1  .81379 .37712 .30173 .125  .0105  .0102  .0092  .0003  .0003  .0006
Ti1  .81379 .37712 .30173 .125  .0105  .0102  .0092  .0003  .0003  .0006
Pb2   .4504    .25  .8793   .5  .0137  .0224  .0245      0      0  .0076
K2    .4504    .25  .8793  .25  .0137  .0224  .0245      0      0  .0076
Na2   .4504    .25  .8793  .25  .0137  .0224  .0245      0      0  .0076
Na3     .75    .25      0       .0024  .0029  .0047      0      0  .0015
As    .5855 .42180  .0686       .0118  .0139  .0138  .0004  .0001  .0003
O1    .6669  .3660   .205       .0028  .0021  .0010  .0002  .0000  .0005
O2    .1188  .3535   .586       .0017  .0032  .0010  .0000 -.0001  .0001
O3    .9639  .3642   .386       .0022  .0015  .0020  .0002 -.0001  .0004
O4     .805    .25   .326       .0020  .0012  .0028      0      0  .0000
O5     .826     .5    .25       .0015  .0030  .0013      0  .0001      0
O6      .75   .395     .5       .0022  .0021  .0003      0      0 -.0001
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Hydroxylclinohumite
 
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample from Val Malenco, Italy at T = 295 K
_database_code_amcsd 0002660
4.7344 10.286 13.713 101.042 90 90 P2_1/b
atom       x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)c    .5     0     .5  .89 .0077  .0063  .0105  .0067 .00006 .00042  .0026
Fe(1)c    .5     0     .5  .11 .0077  .0063  .0105  .0067 .00006 .00042  .0026
Mg(1)n .4965 .9459 .27458  .89 .0080  .0040  .0119  .0078 .00017 .00093  .0008
Fe(1)n .4965 .9459 .27458  .11 .0080  .0040  .0119  .0078 .00017 .00093  .0008
Mg(2)5 .0137 .1399 .16997  .92 .0078  .0065  .0095  .0081 .00007 .00027  .0029
Fe(2)5 .0137 .1399 .16997  .08 .0078  .0065  .0095  .0081 .00007 .00027  .0029
Mg(2)6 .5103 .2504 .38774  .91 .0078  .0065  .0084  .0087 .00043 .00029  .0018
Fe(2)6 .5103 .2504 .38774  .09 .0078  .0065  .0084  .0087 .00043 .00029  .0018
Mg(3)  .4894 .8763  .0436  .65 .0066  .0059  .0065  .0091  .0020  .0005  .0052
Fe(3)  .4894 .8763  .0436  .12 .0066  .0059  .0065  .0091  .0020  .0005  .0052
Ti(3)  .4894 .8763  .0436 .227 .0066  .0059  .0065  .0091  .0020  .0005  .0052
Si1    .0730 .0666  .3899      .0062  .0027  .0092  .0070  .0005  .0005  .0022
Si2    .0757 .1765  .8349      .0063  .0031  .0085  .0074  .0002  .0005  .0013
O1,1   .7332 .0644  .3883      .0082  .0051  .0108  .0087  .0002  .0002  .0015
O1,2   .2805 .4204 .38773      .0073  .0048  .0086  .0089  .0001  .0001  .0025
O1,3   .2220 .1129 .29424      .0080  .0048  .0115  .0086  .0000  .0007  .0039
O1,4   .2205 .1588 .48682      .0083  .0064  .0099  .0081  .0001  .0001  .0006
O2,1   .2355 .3233 .16345      .0078  .0037  .0109  .0092  .0004  .0004  .0028
O2,2   .7774 .9680 .16351      .0082  .0061  .0091  .0100  .0004  .0002  .0028
O2,3   .7234 .2792  .2614      .0087  .0061  .0113  .0097  .0002  .0002  .0045
O2,4   .7245 .2285  .0692      .0090  .0068  .0111  .0084  .0003  .0013  .0001
O(H)   .2569 .0448  .0534      .0133  .0123  .0141  .0129  .0000  .0040  .0006
H       .081 .0124  .0115  .46 .0207  .0166  .0235  .0209  .0038  .0064  .0004
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Hydroxylclinohumite
 
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample: from Val Malenco, Italy at T = 100 K
_database_code_amcsd 0002661
4.7282 10.273 13.702 101.004 90 90 P2_1/b
atom       x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)c    .5     0    .5  .91 .0047  .0024  .0073  .0046  .0010  .0009  .0015
Fe(1)c    .5     0    .5  .09 .0047  .0024  .0073  .0046  .0010  .0009  .0015
Mg(1)n .4961 .9458 .2747  .89 .0053  .0036  .0081  .0044  .0000  .0001  .0013
Fe(1)n .4961 .9458 .2747  .11 .0053  .0036  .0081  .0044  .0000  .0001  .0013
Mg(2)5 .0139 .1400 .1699  .92 .0052  .0039  .0064  .0055  .0001  .0002  .0015
Fe(2)5 .0139 .1400 .1699  .08 .0052  .0039  .0064  .0055  .0001  .0002  .0015
Mg(2)6 .5097 .2501 .3880  .91 .0055  .0028  .0075  .0060  .0008  .0002  .0010
Fe(2)6 .5097 .2501 .3880  .09 .0055  .0028  .0075  .0060  .0008  .0002  .0010
Mg(3)  .4890 .8766 .0436  .65 .0040  .0048  .0025  .0053  .0013  .0007  .0019
Fe(3)  .4890 .8766 .0436  .13 .0040  .0048  .0025  .0053  .0013  .0007  .0019
Ti(3)  .4890 .8766 .0436 .227 .0040  .0048  .0025  .0053  .0013  .0007  .0019
Si1    .0736 .0673 .3900      .0049  .0026  .0070  .0052  .0008  .0000  .0013
Si2    .0760 .1764 .8351      .0048  .0027  .0070  .0044  .0003  .0001  .0002
O1,1   .7322 .0645 .3882      .0057  .0027  .0090  .0053  .0002  .0000  .0015
O1,2   .2801 .4203 .3879      .0063  .0048  .0069  .0075  .0004  .0010  .0020
O1,3   .2224 .1126 .2941      .0061  .0041  .0088  .0055  .0003  .0007  .0016
O1,4   .2212 .1585 .4866      .0060  .0032  .0085  .0060  .0009  .0003  .0005
O2,1   .2352 .3237 .1634      .0064  .0031  .0093  .0068  .0005  .0003  .0017
O2,2   .7769 .9683 .1632      .0061  .0043  .0081  .0063  .0000  .0002  .0020
O2,3   .7233 .2791 .2616      .0064  .0034  .0096  .0070  .0001  .0002  .0036
O2,4   .7256 .2281 .0691      .0068  .0056  .0079  .0068  .0001  .0018  .0005
O(H)   .2562 .0450 .0534      .0108  .0102  .0115  .0098  .0005  .0032  .0005
H       .082 .0114 .0110  .48 .0196  .0125  .0204  .0239  .0037  .0055  .0018
Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hydroxylclinohumite
 
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample: from Val Malenco, Italy at T = 20 K
_database_code_amcsd 0002662
4.7313 10.274 13.695 101.029 90 90 P2_1/b
atom       x     y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)c    .5     0    .5  .91 .0044  .0026  .0068  .0042  .0003  .0001  .0017
Fe(1)c    .5     0    .5  .09 .0044  .0026  .0068  .0042  .0003  .0001  .0017
Mg(1)n .4966 .9457 .2747  .89 .0045  .0013  .0070  .0050  .0002  .0002  .0008
Fe(1)n .4966 .9457 .2747  .11 .0045  .0013  .0070  .0050  .0002  .0002  .0008
Mg(2)5 .0145 .1403 .1700  .92 .0046  .0024  .0065  .0054  .0001  .0007  .0024
Fe(2)5 .0145 .1403 .1700  .08 .0046  .0024  .0065  .0054  .0001  .0007  .0024
Mg(2)6 .5095 .2495 .3879  .93 .0044  .0021  .0060  .0052  .0002  .0004  .0013
Fe(2)6 .5095 .2495 .3879  .07 .0044  .0021  .0060  .0052  .0002  .0004  .0013
Mg(3)  .4890 .8766 .0437  .65 .0035  .0025  .0031  .0062  .0027  .0007  .0039
Fe(3)  .4890 .8766 .0437  .13 .0035  .0025  .0031  .0062  .0027  .0007  .0039
Ti(3)  .4890 .8766 .0437 .227 .0035  .0025  .0031  .0062  .0027  .0007  .0039
Si1    .0736 .0670 .3900      .0046  .0025  .0064  .0055  .0001  .0005  .0024
Si2    .0751 .1765 .8351      .0043  .0011  .0070  .0048  .0004  .0005  .0009
O1,1   .7323 .0643 .3882      .0054  .0024  .0073  .0064  .0002  .0003  .0009
O1,2   .2806 .4202 .3880      .0053  .0043  .0056  .0065  .0006  .0001  .0023
O1,3   .2221 .1127 .2941      .0061  .0033  .0085  .0066  .0005  .0003  .0019
O1,4   .2212 .1588 .4866      .0055  .0036  .0072  .0054  .0005  .0004  .0005
O2,1   .2350 .3234 .1633      .0055  .0015  .0078  .0079  .0013  .0005  .0027
O2,2   .7768 .9688 .1633      .0057  .0030  .0072  .0072  .0000  .0000  .0019
O2,3   .7236 .2792 .2615      .0058  .0027  .0086  .0072  .0004  .0002  .0043
O2,4   .7253 .2286 .0690      .0063  .0045  .0066  .0075  .0001  .0011  .0007
O(H)   .2563 .0450 .0534      .0107  .0095  .0121  .0103  .0005  .0034  .0011
H1      .083 .0126 .0114  .47 .0188  .0154  .0213  .0191  .0020  .0083  .0018
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinohumite
Download hom/clinohumite.pdf
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 295 K
_database_code_amcsd 0002663
4.7404 10.2380 13.651 100.909 90 90 P2_1/b
atom       x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)c    .5      0     .5      .0059  .0052  .0077  .0054 .00010 .00006 .00267
Mg(1)n .4973  .9463 .27416      .0059  .0052  .0070  .0049 .00019 .00026 .00003
Mg(2)5 .0109  .1401 .16985      .0061  .0065  .0058  .0065 .00013 .00016 .00221
Mg(2)6 .5085  .2502 .38824      .0058  .0058  .0054  .0064 .00012 .00021 .00126
Mg(3)  .4921  .8764  .0434 .896 .0048  .0055  .0046  .0049  .0002  .0009  .0023
Ti(3)  .4921  .8764  .0434 .104 .0048  .0055  .0046  .0049  .0002  .0009  .0023
Si1    .0730  .0664  .3896      .0042  .0036  .0049  .0041  .0001  .0009  .0010
Si2    .0764  .1769  .8352      .0038  .0024  .0048  .0042  .0002  .0001  .0006
O1,1   .7331  .0643 .38799      .0054  .0039  .0069  .0056 .00029 .00057 .00150
O1,2   .2785 .41952 .38773      .0056  .0056  .0049  .0065 .00066 .00038 .00158
O1,3   .2227  .1122 .29331      .0058  .0058  .0070  .0052 .00027 .00033 .00256
O1,4   .2217  .1586 .48644      .0058  .0052  .0066  .0052 .00084 .00002 .00007
O2,1   .2358  .3229 .16276      .0054  .0034  .0067  .0065 .00008 .00010 .00176
O2,2   .7778 .96863 .16281      .0061  .0068  .0052  .0064 .00020 .00016 .00126
O2,3   .7244  .2797 .26225      .0060  .0057  .0073  .0056 .00012 .00023 .00294
O2,4   .7274  .2274 .06980      .0061  .0057  .0064  .0056 .00004 .00120 .00032
O(H)   .2616  .0458 .05494  .44 .0082  .0090  .0076  .0085 .00085 .00340 .00188
H       .088  .0120  .0116  .40 .0209  .0164  .0240  .0203  .0042  .0060  .0017
F      .2616  .0458 .05495  .54 .0082  .0090  .0076  .0085 .00085  .0034 .00188
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Clinohumite
Download hom/clinohumite.pdf
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 100 K
_database_code_amcsd 0002664
4.7366 10.226 13.636 100.904 90 90 P2_1/b
atom       x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)c    .5     0     .5      .0033  .0027  .0049  .0028 .00000  .0002 .00201
Mg(1)n .4971 .9462 .27420      .0031  .0025  .0043  .0025 .00004  .0001 .00054
Mg(2)5 .0107 .1403 .16975      .0036  .0039  .0035  .0038 .00030  .0002 .00191
Mg(2)6 .5084 .2497 .38817      .0035  .0035  .0041  .0029 .00083  .0004 .00099
Mg(3)  .4921 .8768  .0435 .886 .0016  .0026  .0009  .0022 .00104  .0001 .00237
Ti(3)  .4921 .8768  .0435 .114 .0016  .0026  .0009  .0022 .00104  .0001 .00237
Si1    .0737 .0663  .3894      .0020  .0007  .0034  .0020  .0001  .0003  .0009
Si2    .0758 .1767  .8350      .0027  .0032  .0035  .0012  .0001  .0002  .0000
O1,1   .7338 .0642 .38791      .0031  .0028  .0037  .0030 .00010 .00003 .00144
O1,2   .2782 .4193 .38780      .0034  .0035  .0035  .0035 .00054 .00031 .00105
O1,3   .2231 .1122 .29322      .0033  .0037  .0035  .0029 .00030 .00079 .00089
O1,4   .2222 .1586 .48660      .0036  .0035  .0039  .0035 .00003 .00015 .00108
O2,1   .2347 .3228 .16275      .0031  .0022  .0038  .0034 .00008 .00061 .00094
O2,2   .7771 .9689 .16261      .0034  .0040  .0030  .0035 .00003 .00006 .00105
O2,3   .7251 .2797 .26241      .0036  .0043  .0040  .0028 .00011 .00076 .00148
O2,4   .7285 .2270 .06971      .0035  .0037  .0044  .0024 .00038 .00043 .00033
O(H)   .2620 .0459 .05503  .52 .0064  .0078  .0059  .0057 .00043 .00309 .00113
H       .088 .0118  .0118  .41 .0190  .0157  .0199  .0193  .0025  .0072  .0025
F      .2620 .0459 .05503  .49 .0064  .0078  .0059  .0057  .0004  .0031  .0011
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Clinohumite
Download hom/clinohumite.pdf
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 20 K
_database_code_amcsd 0002665
4.7362 10.226 13.635 100.904 90 90 P2_1/b
atom       x     y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)c    .5     0     .5      .0031  .0024  .0041  .0032 .00042 .00049 .00148
Mg(1)n .4974 .9463 .27424      .0032  .0030  .0043  .0023 .00023 .00047 .00058
Mg(2)5 .0108 .1403 .16970      .0035  .0038  .0037  .0031 .00091 .00021 .00117
Mg(2)6 .5086 .2495 .38812      .0033  .0036  .0032  .0033 .00044 .00057 .00115
Mg(3)  .4925 .8764  .0436 .892 .0020  .0027  .0015  .0024  .0004  .0005  .0021
Ti(3)  .4925 .8764  .0436 .108 .0020  .0027  .0015  .0024  .0004  .0005  .0021
Si1    .0735 .0663  .3892      .0022  .0018  .0030  .0022  .0003  .0006  .0014
Si2    .0756 .1766  .8350      .0023  .0025  .0027  .0017  .0002  .0000  .0004
O1,1   .7329 .0642 .38787      .0031  .0026  .0042  .0028 .00029  .0009 .00108
O1,2   .2785 .4193 .38777      .0035  .0037  .0040  .0032 .00015  .0002 .00142
O1,3   .2235 .1121 .29319      .0034  .0036  .0044  .0027 .00025  .0000 .00140
O1,4   .2227 .1586 .48637      .0037  .0045  .0037  .0029 .00040  .0005 .00037
O2,1   .2357 .3229 .16281      .0032  .0022  .0042  .0035 .00019  .0003 .00114
O2,2   .7777 .9688 .16277      .0033  .0041  .0030  .0031 .00019  .0003 .00095
O2,3   .7249 .2796 .26237      .0033  .0039  .0045  .0018 .00023  .0002 .00131
O2,4   .7279 .2271 .06967      .0034  .0033  .0035  .0033 .00010  .0004 .00001
O(H)   .2613 .0461 .05508  .52 .0060  .0077  .0051  .0054 .00047  .0028 .00094
H       .088 .0118  .0122  .42 .0205  .0140  .0245  .0216  .0031  .0058  .0002
F      .2613 .0461 .05508  .49 .0060  .0077  .0051  .0054  .0005  .0028 .00094
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Chondrodite
Download hom/chondrodite.pdf
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample from Tilley Foster Mine, Brewster, NY at T = 295 K
_database_code_amcsd 0002666
4.7401 10.2843 7.8831 109.097 90 90 P2_1/b
atom      x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)    .5      0    .5 .880 .0089 .00643 .00867 .01003 .00046 .00028 .00184
Fe(1)    .5      0    .5 .120 .0089 .00643 .00867 .01003 .00046 .00028 .00184
Mg(2) .0104 .17356 .3072      .0078 .00628 .00694 .01029 .00027 .00016 .00299
Mg(3) .4921 .88631 .0792      .0088 .00784 .00850 .00961 .00005 .00039 .00289
Si1   .0760  .1442 .7040      .0067  .0034  .0073  .0089 .00003 .00029 .00250
O1    .7792 .00099 .2941      .0086 .00734 .00758 .01077 .00008 .00016 .00323
O2    .7268 .24079 .1251      .0087 .00645 .00786 .00997 .00016 .00067 .00112
O3    .2238 .16899 .5286      .0090 .00687 .01006 .00995 .00029 .00020 .00414
O4    .2646 .85471 .2946      .0086 .00505 .00926 .01092 .00008 .00002 .00306
O(H)  .2593 .05668 .0988 .430 .0114 .01050 .00973 .01374 .00166 .00327 .00402
H     .0895  .0138 .0190 .430 .0269  .0145  .0304  .0280  .0045  .0067  .0029
F     .2593 .05668 .0988 .570 .0114 .01050 .00973 .01374 .00166 .00327 .00402
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Chondrodite
Download hom/chondrodite.pdf
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample: from Tilley Foster Mine, Brewster, NY at T = 100 K
_database_code_amcsd 0002667
4.7345 10.2674 7.8716 109.060 90 90 P2_1/b
atom      x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)    .5      0    .5  .89 .0060 .00568 .00538 .00548 .00019 .00001 .00048
Fe(1)    .5      0    .5  .11 .0060 .00568 .00538 .00548 .00019 .00001 .00048
Mg(2) .0102 .17377 .3069      .0054 .00476 .00497 .00568 .00002 .00031 .00114
Mg(3) .4924 .88658 .0794      .0066 .00622 .00624 .00638 .00012 .00012 .00154
Si1   .0758  .1442 .7041      .0054  .0039  .0055  .0055 .00010 .00007 .00091
O1    .7788 .00120 .2940      .0066 .00635 .00599 .00680 .00004 .00018 .00169
O2    .7272 .24065 .1252      .0066 .00572 .00582 .00642 .00004 .00060 .00024
O3    .2239 .16886 .5284      .0069 .00614 .00737 .00642 .00020 .00008 .00218
O4    .2649 .85492 .2948      .0066 .00475 .00695 .00683 .00023 .00004 .00147
O(H)  .2590 .05679 .0987 .432 .0086 .00875 .00748 .00862 .00091 .00240 .00207
H     .0885  .0135 .0194 .432 .0218  .0118  .0258  .0215  .0035  .0052  .0027
F     .2590 .05679 .0987 .568 .0086 .00875 .00748 .00862 .00091 .00240 .00207
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Chondrodite
Download hom/chondrodite.pdf
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J
Download am/vol86/AM86_981.pdf
American Mineralogist 86 (2001) 981-989
Temperature-dependent single-crystal neutron diffraction study of natural
chondrodite and clinohumite
Sample from Tilley Foster Mine, Brewster, NY at T = 10 K
_database_code_amcsd 0002668
4.7321 10.2641 7.8673 109.052 90 90 P2_1/b
atom      x      y     z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg(1)    .5      0    .5  .89 .0055 .00398 .00584 .00492 .00006 .00005 .00021
Fe(1)    .5      0    .5  .11 .0055 .00398 .00584 .00492 .00006 .00005 .00021
Mg(2) .0102 .17382 .3069      .0050 .00345 .00476 .00582 .00036 .00030 .00095
Mg(3) .4925 .88651 .0795      .0060 .00501 .00612 .00599 .00044 .00038 .00127
Si1   .0761  .1443 .7041      .0048  .0034  .0050  .0052 .00021 .00025 .00094
O1    .7789 .00113 .2939      .0061 .00528 .00586 .00650 .00000 .00001 .00153
O2    .7273 .24056 .1251      .0061 .00456 .00592 .00612 .00040 .00068 .00024
O3    .2241 .16887 .5284      .0063 .00483 .00708 .00617 .00011 .00018 .00195
O4    .2651 .85480 .2947      .0063 .00425 .00684 .00668 .00023 .00027 .00143
O(H)  .2590 .05677 .0987 .422 .0080 .00788 .00694 .00832 .00094 .00235 .00185
H     .0896  .0139 .0192 .422 .0201  .0100  .0232  .0200  .0029  .0034  .0003
F     .2590 .05677 .0987 .578 .0080 .00788 .00694  .0083 .00094 .00235 .00185
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Dunton Gem Min, Oxford County, Maine at T = 15 K
_database_code_amcsd 0002956
6.7114 7.7048 7.0187 91.320 117.949 91.784 C-1
atom      x      y      z occ  Uiso
P     .9836  .3424  .2672     .0032
Al1       0      0      0     .0041
Al2       0      0    1/2     .0027
O1   -.3180  .0146 -.1611     .0045
O2    .2979  .0589  .5725     .0044
O3    .1021 -.2239 -.3904     .0045
O4    .0256  .2357  .1041     .0048
O     .0491  .0894 -.2255 .96 .0042
F     .0491  .0894 -.2255 .04 .0042
H     .2063  .1337  .8484 .96  .017
Li1    .067  -.323   .322 .50  .007
Li2    .070  -.320   .305 .50  .008
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Dunton Gem Min, Oxford County, Maine at T = 75 K
_database_code_amcsd 0002957
6.7129 7.7095 7.0231 91.359 117.960 91.781 C-1
atom      x      y      z occ  Uiso
P     .9834  .3420  .2675     .0031
Al1       0      0      0     .0033
Al2       0      0    1/2     .0029
O1   -.3180  .0147 -.1610     .0045
O2    .2979  .0589  .5727     .0047
O3    .1024 -.2237 -.3900     .0042
O4    .0256  .2358  .1040     .0049
O     .0490  .0896 -.2254 .95 .0044
F     .0490  .0896 -.2254 .05 .0044
H     .2063  .1336  .8480 .95  .017
Li1    .061  -.322   .309 .45  .000
Li2    .083  -.321   .322 .55  .018
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Dunton Gem Min, Oxford County, Maine at T = 150 K
_database_code_amcsd 0002958
6.7158 7.7113 7.0232 91.343 117.953 91.778 C-1
atom      x      y      z occ  Uiso
P     .9836  .3421  .2673     .0038
Al1       0      0      0      .004
Al2       0      0    1/2      .004
O1   -.3182  .0147 -.1607     .0060
O2    .2975  .0586  .5729     .0056
O3    .1022 -.2236 -.3901     .0051
O4    .0259  .2360  .1038     .0064
O     .0485  .0894 -.2257 .96 .0052
F     .0485  .0894 -.2257 .04 .0052
H     .2059  .1335  .8477 .96  .019
Li1    .063  -.322   .303 .39  .001
Li2    .077  -.320   .325 .61  .016
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View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Dunton Gem Min, Oxford County, Maine at T = 225 K
_database_code_amcsd 0002959
6.7198 7.7149 7.0249 91.320 117.953 91.778 C-1
atom      x      y      z occ  Uiso
P     .9838  .3422  .2669     .0039
Al1       0      0      0     .0043
Al2       0      0    1/2     .0041
O1   -.3180  .0151 -.1603     .0062
O2    .2981  .0587  .5736     .0062
O3    .1016 -.2236 -.3899     .0055
O4    .0263  .2360  .1038     .0064
O     .0484  .0893 -.2257 .98 .0052
F     .0484  .0893 -.2257 .02 .0052
H     .2052  .1336  .8470 .98 .0197
Li1    .064  -.317    .28 .19  .010
Li2    .072 -.3216   .319 .81  .010
Download AMC data (View Text File)
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Dunton Gem Min, Oxford County, Maine at T = 295 K
_database_code_amcsd 0002960
6.7234 7.7181 7.0258 91.302 117.953 91.773 C-1
atom      x      y      z occ  Uiso
P     .9842  .3422  .2667     .0050
Al1       0      0      0     .0053
Al2       0      0    1/2     .0052
O1   -.3175  .0153 -.1595     .0077
O2    .2980  .0583  .5742     .0076
O3    .1013 -.2237 -.3895     .0070
O4    .0263  .2360  .1036     .0081
O     .0480  .0893 -.2258 .96 .0066
F     .0480  .0893 -.2258 .04 .0066
H     .2044  .1335  .8470 .96 .0207
Li1    .066  -.317   .274 .23  .013
Li2   .0709 -.3213   .318 .77  .011
Download AMC data (View Text File)
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 15 K
_database_code_amcsd 0002961
6.6861 7.7004 6.9610 91.013 117.787 91.383 C-1
atom      x      y      z occ  Uiso
P     .9846  .3412  .2625     .0046
Al1       0      0      0     .0046
Al2       0      0    1/2     .0036
O1   -.3172  .0150 -.1547     .0060
O2    .2982  .0602  .5794     .0065
O3    .1013 -.2231 -.3879     .0054
O4    .0236  .2337  .0976     .0065
O     .0372  .0865 -.2318 .55 .0071
F     .0372  .0865 -.2318 .45 .0071
H     .2018  .1370  .8444 .55  .019
Li1    .050  -.323   .259 .38  .012
Li2    .068 -.3215   .315 .62  .007
Download AMC data (View Text File)
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 75 K
_database_code_amcsd 0002962
6.6871 7.7085 6.9660 90.983 117.76 91.387 C-1
atom      x      y      z occ  Uiso
P     .9845  .3412  .2624     .0047
Al1       0      0      0     .0045
Al2       0      0    1/2     .0038
O1   -.3171  .0148 -.1548     .0061
O2    .2980  .0600  .5792     .0066
O3    .1010 -.2231 -.3880     .0057
O4    .0238  .2338  .0977     .0066
O     .0370  .0865 -.2318 .55 .0072
F     .0370  .0865 -.2318 .45 .0072
H     .2030  .1371  .8453 .55  .019
Li1    .047  -.323   .259 .38  .013
Li2    .069 -.3220   .316 .61  .007
Download AMC data (View Text File)
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Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 150 K
_database_code_amcsd 0002963
6.6891 7.7111 6.9648 90.958 117.76 91.382 C-1
atom      x       y      z occ  Uiso
P     .9846   .3411  .2620     .0048
Al1       0       0      0     .0049
Al2       0       0    1/2     .0038
O1   -.3170   .0153 -.1541     .0067
O2    .2984   .0600  .5798     .0075
O3    .1008  -.2231 -.3877     .0062
O4    .0244   .2339  .0977     .0075
O     .0366   .0865 -.2320 .58 .0076
F     .0366   .0865 -.2320 .42 .0076
H     .2025   .1370  .8442 .58  .019
Li1    .051  -.3221   .256 .36  .014
Li2   .0689  -.3220   .316 .64  .009
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 225 K
_database_code_amcsd 0002964
6.6914 7.7150 6.9697 90.939 117.76 91.377 C-1
atom      x      y      z occ  Uiso
P     .9847  .3411  .2616     .0056
Al1       0      0      0     .0059
Al2       0      0    1/2     .0047
O1   -.3168  .0159 -.1534     .0078
O2    .2984  .0600  .5802     .0084
O3    .1004 -.2229 -.3873     .0073
O4    .0251  .2338  .0979     .0086
O     .0361  .0866 -.2321 .55 .0084
F     .0361  .0866 -.2321 .45 .0084
H     .2015  .1370  .8444 .55  .020
Li1    .052  -.322   .252 .38  .015
Li2   .0684 -.3224   .316 .62  .009
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Montebrasite
Download hom/montebrasite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Tanco Pegmatite, Bernic Lake, Manitoba at T = 295 K
Note: O3-x coordinate modified
_database_code_amcsd 0002965
6.6941 7.7204 6.9728 90.919 117.75 91.369 C-1
atom      x       y      z occ  Uiso
P     .9851   .3410  .2618     .0062
Al1       0       0      0     .0063
Al2       0       0    1/2     .0051
O1   -.3167  .01652 -.1526     .0092
O2    .2985  .05971  .5808     .0096
O3    .0998 -.22273 -.3870     .0083
O4    .0257  .23365  .0981     .0099
O     .0358  .08658 -.2324 .55 .0096
F     .0358  .08658 -.2324 .45 .0096
H     .2011   .1373  .8440 .55  .022
Li1    .050  -.3230   .249 .37  .017
Li2   .0680  -.3218   .316 .63  .014
Download AMC data (View Text File)
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Amblygonite
Download hom/amblygonite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample AF-46: from Karibib, South Africa at T = 12 K
Natural Museum of Natural History, Washington D.C. #105914
_database_code_amcsd 0002966
6.6778 7.7036 6.9503 90.861 117.687 91.293 C-1
atom      x       y      z occ  Uiso
P     .9844  .34096  .2608     .0041
Al1       0       0      0     .0036
Al2       0       0    1/2     .0031
O1   -.3168  .01518 -.1529     .0057
O2    .2982  .06035  .5813     .0061
O3    .1009 -.22275 -.3872     .0050
O4    .0233  .23330  .0957     .0061
O     .0333  .08557 -.2339 .44 .0063
F     .0333  .08557 -.2339 .54 .0063
H     .2030   .1376  .8454 .44  .018
Li1    .048  -.3214   .254 .34  .007
Li2   .0670  -.3222   .313 .65  .010
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Amblygonite
Download hom/amblygonite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample AF-46: from Karibib, South Africa at T = 100 K
Natural Museum of Natural History, Washington D.C. #105914
_database_code_amcsd 0002967
6.6774 7.7086 6.9513 90.812 117.697 91.294 C-1
atom      x       y      z occ  Uiso
P     .9844  .34098  .2608     .0043
Al1       0       0      0     .0040
Al2       0       0    1/2     .0034
O1   -.3167  .01539 -.1526     .0059
O2    .2981  .06028  .5814     .0065
O3    .1007 -.22271 -.3870     .0054
O4    .0237  .23331  .0957     .0066
O     .0331  .08558 -.2341 .44 .0067
F     .0331  .08558 -.2341 .54 .0067
H     .2028   .1371  .8445 .44  .018
Li1    .050  -.3222   .253 .35  .008
Li2   .0666  -.3227   .313 .67  .011
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Amblygonite
Download hom/amblygonite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample AF-46: from Karibib, South Africa at T = 200 K
Natural Museum of Natural History, Washington D.C. #105914
_database_code_amcsd 0002968
6.6803 7.7098 6.9549 90.793 117.693 91.285 C-1
atom      x       y      z occ  Uiso
P     .9847  .34071  .2604     .0059
Al1       0       0      0     .0051
Al2       0       0    1/2     .0041
O1   -.3167  .01607 -.1516     .0074
O2    .2985  .06010  .5821     .0079
O3    .1003 -.22251 -.3866     .0067
O4    .0246  .23318  .0959     .0082
O     .0325  .08554 -.2342 .44 .0078
F     .0325  .08554 -.2342 .54 .0078
H     .2017   .1370  .8444 .44  .019
Li1    .049  -.3214   .250 .38  .013
Li2   .0674  -.3224   .313 .62  .012
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Amblygonite
Download hom/amblygonite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample AF-46: from Karibib, South Africa at T = 295 K
Natural Museum of Natural History, Washington D.C. #105914
_database_code_amcsd 0002969
6.6815 7.7160 6.9565 90.777 117.617 91.275 C-1
atom       x       y       z  occ  Uiso
P     .98526  .34060  .26028      .0057
Al1        0       0       0      .0058
Al2        0       0     1/2      .0049
O1   -.31648  .01684 -.15047      .0088
O2    .29861  .06004  .58277      .0093
O3    .09968 -.22222 -.38606      .0079
O4    .02593  .23308  .09627      .0096
O      .0318  .08571 -.23449  .44 .0087
F      .0318  .08571 -.23449  .54 .0087
H      .2005   .1377   .8436  .44  .022
Li1     .047  -.3221    .248  .40 .0163
Li2    .0677  -.3234    .314  .60 .0156
Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink)
 
Amblygonite
Download hom/amblygonite.pdf
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J
Download am/vol88/AM88_195.pdf
American Mineralogist 88 (2003) 195-210
The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution:
A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS,
and REDOR NMR study
Sample: from Chursdorf, near Penig, Saxony, Germany at T = 20 K
_database_code_amcsd 0002970
6.678 7.717 6.931 90.59 117.65 91.08 C-1
atom      x      y      z occ  Uiso
P    -.0154  .3404  .2568     .0075
Al1       0      0      0     .0097
Al2       0      0    1/2     .0065
O1   -.3160  .0163 -.1479     .0091
O2    .2987  .0610  .5867     .0091
O3    .0999 -.2223 -.3845     .0087
O4    .0235  .2326  .0915     .0096
O     .0236  .0836 -.2390 .23 .0102
F     .0236  .0836 -.2390 .05 .0102
H      .197   .140   .838 .23  .020
Li1    .043 -.3231   .253 .64  .017
Li2    .069  -.325   .307 .36  .010
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Petalite
Download hom/petalite.pdf
Ross N L, Zhao J, Slebodnick C, Spencer E C, Chakoumakos B C
 
American Mineralogist 100 (2015) 714-721
Petalite under pressure: Elastic behavior and phase stability
Note: P = 0.0001 GPa
Locality: Aracuai pegmatite district, Minas Gerais, Brazil
_database_code_amcsd 0020423
11.22955 5.1396 11.7514 90 141.3120 90 P2/c
atom     x      y     z  Uiso
Li1     .5   .758   .25  .015
Al1     .5  .2560   .25 .0095
Si1  .7887  .0125 .7912 .0088
Si2  .7900  .5097 .6422 .0091
O1   .6324 -.0365 .7722 .0162
O2   .7686 -.1989 .6760 .0145
O3       0      0     0 .0264
O4   .7539  .3020 .7144 .0160
O5       0  .4641   .75 .0251
O6   .6365  .4764 .4280 .0114
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Petalite
Download hom/petalite.pdf
Ross N L, Zhao J, Slebodnick C, Spencer E C, Chakoumakos B C
 
American Mineralogist 100 (2015) 714-721
Petalite under pressure: Elastic behavior and phase stability
Note: P = 0.32 GPa
Locality: Aracuai pegmatite district, Minas Gerais, Brazil
_database_code_amcsd 0020424
11.2067 5.1228 11.7160 90 141.2429 90 P2/c
atom     x      y     z  Uiso
Li1      0   .761   .25  .026
Al1      0  .2549   .25 .0101
Si1  .2887  .0161 .7911 .0092
Si2  .2908  .5137 .6425 .0099
O1   .1324 -.0342 .7722 .0154
O2   .2701 -.1931 .6742 .0129
O3      .5      0     0 .0246
O4   .2551  .3073 .7171 .0178
O5      .5  .4652   .75 .0303
O6   .1332  .4777 .4268 .0133
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Petalite
Download hom/petalite.pdf
Ross N L, Zhao J, Slebodnick C, Spencer E C, Chakoumakos B C
 
American Mineralogist 100 (2015) 714-721
Petalite under pressure: Elastic behavior and phase stability
Note: P = 0.56 GPa
Locality: Aracuai pegmatite district, Minas Gerais, Brazil
_database_code_amcsd 0020425
11.1895 5.1100 11.6872 90 141.1896 90 P2/c
atom     x      y     z  Uiso
Li1     .5   .756   .25  .020
Al1     .5  .2552   .25 .0083
Si1  .7896  .0187 .7917 .0083
Si2  .7906  .5161 .6424 .0086
O1   .6318 -.0340 .7723 .0156
O2   .7686 -.1883 .6724 .0136
O3       0      0     0 .0248
O4   .7539  .3119 .7176 .0163
O5       0  .4677   .75 .0275
O6   .6345  .4771 .4276 .0113
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Petalite
Download hom/petalite.pdf
Ross N L, Zhao J, Slebodnick C, Spencer E C, Chakoumakos B C
 
American Mineralogist 100 (2015) 714-721
Petalite under pressure: Elastic behavior and phase stability
Note: P = 0.89 GPa
Locality: Aracuai pegmatite district, Minas Gerais, Brazil
_database_code_amcsd 0020426
11.1705 5.0963 11.6569 90 141.1341 90 P2/c
atom     x      y     z  Uiso
Li1     .5   .751   .25  .021
Al1     .5  .2550   .25 .0087
Si1  .7895  .0210 .7916 .0085
Si2  .7900  .5188 .6423 .0088
O1   .6335 -.0325 .7726 .0170
O2   .7680 -.1838 .6708 .0130
O3       0      0     0 .0257
O4   .7556  .3165 .7200 .0158
O5       0  .4706   .75 .0288
O6   .6361  .4774 .4278 .0112
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Petalite
Download hom/petalite.pdf
Ross N L, Zhao J, Slebodnick C, Spencer E C, Chakoumakos B C
 
American Mineralogist 100 (2015) 714-721
Petalite under pressure: Elastic behavior and phase stability
Note: P = 1.25 GPa
Locality: Aracuai pegmatite district, Minas Gerais, Brazil
_database_code_amcsd 0020427
11.1425 5.0723 11.6092 90 141.074 90 P2/c
atom     x      y     z  Uiso
Li1     .5   .755   .25  .021
Al1     .5  .2544   .25 .0097
Si1  .7899  .0246 .7921 .0097
Si2  .7900  .5224 .6424 .0116
O1   .6339 -.0320 .7730 .0187
O2   .7678 -.1773 .6689 .0145
O3       0      0     0  .036
O4   .7569  .3231 .7221 .0217
O5       0  .4726   .75  .030
O6   .6344  .4775 .4279 .0150
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Petalite-beta
 
Ross N L, Zhao J, Slebodnick C, Spencer E C, Chakoumakos B C
 
American Mineralogist 100 (2015) 714-721
Petalite under pressure: Elastic behavior and phase stability
Note: P = 2.71 GPa
Locality: Aracuai pegmatite district, Minas Gerais, Brazil
_database_code_amcsd 0020428
10.8301 5.0530 33.59 90 140.6648 90 P2/c
atom     x     y      z occ  Uiso
Li1     .5  .731    .75      .036
Li2     .5  .231  .5692      .036
Al1     .5 .2322    .75     .0085
Al2  .5013 .7373  .5704     .0097
Si1  .2283 .4453 .79836     .0056
Si2  .2386 .9467  .7512     .0063
Si3   .849  .927  .6128  .5 .0115
Si3A  .844  .043  .6124  .5 .0115
Si4   .152  .454  .4385  .5 .0103
Si4A  .146  .571  .4371  .5 .0103
Si5  .2296 .0177  .5665     .0082
Si6  .2348 .5160  .6171     .0105
O1    .353  .516  .8679      .013
O2       0  .459    .75      .017
O3    .275 .6475  .7747      .010
O4    .637  .457  .8118      .012
O5    .358  .010  .7421      .015
O6    .291 .1480  .7997      .008
O7    .011  .978  .6860      .015
O8    .893  .116  .5851  .5 .0115
O8A   .868  .338  .6038  .5  .012
O9    .635  .969  .5764      .018
O10   .366  .505  .5090      .020
O11   .132  .158  .4182  .5 .0103
O11A  .114  .370  .3896  .5 .0103
O12   .347  .951  .5587      .013
O13      0     0     .5      .014
O14   .292 .3150  .5942      .009
O15   .281 .8144  .6156      .009
O16   .004  .477  .5668      .016
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Hydrate - propane
 
Rawn C J, Rondinone A J, Chakoumakos B C, Circone S, Stern L A, Kirby S H, Ishii Y
 
Canadian Journal of Physics 81 (2003) 431-438
Neutron powder diffraction studies as a function of temperature of structure II
hydrate formed from propane
Sample: T = 12 K, C3H8*17D20
_database_code_amcsd 0012175
17.092 17.092 17.092 90 90 90 *Fd3m
.125 .125 .125
atom      x     y     z  occ  Uiso
C10   .4182 .3313 .4203 .042 .0281
C11   .3927 .4014 .3740 .042 .0281
C12   .3181 .3922 .3307 .042 .0281
H13    .470  .339  .452 .042 .0281
H14    .367  .319  .462 .042 .0281
H15    .419  .281  .381 .042 .0281
H16    .389  .453  .413 .042 .0281
H17    .440  .415  .332 .042 .0281
H18    .271  .379  .373 .042 .0281
H19    .323  .342  .291 .042 .0281
H20    .303  .445  .297 .042 .0281
O1    .1823 .1823 .3693      .0152
O2    .2187 .2187 .2187      .0152
O3     .125  .125  .125      .0152
D4   -.0163 -.021  .149   .5  .042
D5    .1453 .1453  .369   .5  .042
D6     .192  .192  .316   .5  .042
D7     .208  .208  .270   .5  .042
D8     .160  .160  .160   .5  .042
D9     .183  .183  .183   .5  .042
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Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 7 K, host lattice
Note: y(D7) corrected
_database_code_amcsd 0013155
17.103 17.103 17.103 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0172
O2    .2196  .2196 .2196     .0172
O3    .1822  .1822 .3719     .0172
D4    .1838  .1838 .1838  .5 .0148
D5    .1618  .1618 .1618  .5 .0148
D6    .2046  .2046 .2700  .5 .0148
D7    .1969  .1969 .3133  .5 .0148
D8    .1414  .1414 .3676  .5 .0148
D9   -.1647 -.0210 .1483  .5 .0148
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Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 75 K, host lattice
_database_code_amcsd 0013156
17.109 17.109 17.109 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0152
O2    .2187  .2187 .2187     .0152
O3    .1821  .1821 .3720     .0152
D4    .1859  .1859 .1859  .5 .0157
D5    .1608  .1608 .1608  .5 .0157
D6    .2051  .2051 .2689  .5 .0157
D7    .1946  .1946 .3126  .5 .0157
D8    .1421  .1421 .3687  .5 .0157
D9   -.1624 -.0230 .1471  .5 .0157
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Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 140 K, host lattice
_database_code_amcsd 0013157
17.150 17.150 17.150 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0232
O2    .2186  .2186 .2186     .0232
O3    .1798  .1798 .3713     .0232
D4    .1862  .1862 .1862  .5 .0179
D5    .1622  .1622 .1622  .5 .0179
D6    .2069  .2069 .2690  .5 .0179
D7    .1963  .1963 .3104  .5 .0179
D8    .1417  .1417 .3702  .5 .0179
D9   -.1685 -.0197 .1417  .5 .0179
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Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 205 K, host lattice
_database_code_amcsd 0013158
17.198 17.198 17.198 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0303
O2    .2207  .2207 .2207     .0303
O3    .1817  .1817 .3734     .0303
D4    .1862  .1862 .1862  .5 .0274
D5    .1589  .1589 .1589  .5 .0274
D6    .2041  .2041 .2718  .5 .0274
D7    .1971  .1971 .3168  .5 .0274
D8    .1424  .1424 .3669  .5 .0274
D9   -.1677 -.0223 .1454  .5 .0274
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Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: T = 265 K, host lattice
_database_code_amcsd 0013159
17.262 17.262 17.262 90 90 90 *Fd3m
.125 .125 .125
atom      x      y     z occ  Uiso
O1     .125   .125  .125     .0404
O2    .2213  .2213 .2213     .0404
O3    .1795  .1795 .3732     .0404
D4    .1873  .1873 .1873  .5 .0348
D5    .1579  .1579 .1579  .5 .0348
D6    .2047  .2047 .2741  .5 .0348
D7    .1982  .1982 .3229  .5 .0348
D8    .1425  .1425 .3626  .5 .0348
D9   -.1710 -.0233 .1465  .5 .0348
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Hydrate - tetrahydrofuran
 
Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y
 
Journal of Physical Chemistry B107 (2003) 6026-6031
Structure and thermal expansivity of tetrahydrofuran deuterate determined by
neutron powder diffraction
Sample: cell T = 7 K, positions T = 5 K, guest molecule
Note: occupancies of C11 and H14 switched to reproduce reported formula
_database_code_amcsd 0013160
17.103 17.103 17.103 90 90 90 *Fd3m
.125 .125 .125
atom     x     y     z  occ
C11  .4315  .375 .4036 1/12
C12  .3681  .375 .4379 1/12
H13  .4814 .4348 .4289 1/12
H14  .4814 .3210 .4289  1/6
H15  .3633 .3686 .4949 1/12
H16  .3681 .4393 .4379 1/12
O10  .4198  .375 .3302 1/12
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Wesselsite
 
Chakoumakos B C, Fernandez-Baca J A, Boatner L A
 
Journal of Solid State Chemistry 103 (1993) 105-113
Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba)
by Rietveld analysis of neutron powder diffraction data
Note: gillespite structure
Locality: synthetic
_database_code_amcsd 0013766
7.3707 7.3707 15.5904 90 90 90 *P4/ncc
.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)
Sr     .25   .75     0 .009   .007   .007   .011      0      0      0
Cu     .25   .25 .0883 .006  .0045  .0045   .010      0      0      0
Si   .5088 .9308 .1511 .006   .003   .004   .012   .000   .003   .000
O1   .4664 .9664   .25 .020   .027   .027   .006  -.004   .011  -.011
O2   .7137 .0008 .1311 .011  .0025   .013   .017 -.0029  .0011  .0054
O3   .3667 .0169 .0865 .012  .0078  .0043   .025  .0023  -.008  -.003
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Effenbergerite
 
Chakoumakos B C, Fernandez-Baca J A, Boatner L A
 
Journal of Solid State Chemistry 103 (1993) 105-113
Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba)
by Rietveld analysis of neutron powder diffraction data
Note: gillespite structure
Locality: synthetic
_database_code_amcsd 0013767
7.4409 7.4409 16.1367 90 90 90 *P4/ncc
.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)
Ba     .25   .75     0 .008   .010   .010   .005      0      0      0
Cu     .25   .25 .0946 .007   .005   .005   .010      0      0      0
Si   .5186 .9389 .1549 .007   .006   .008   .008   .000   .002   .001
O1   .4742 .9742   .25 .027   .036   .036   .010  -.007   .013  -.013
O2   .7242 .9988 .1367 .012   .000   .018   .018 -.0022 -.0007   .008
O3   .3872 .0316 .0902 .014   .012   .005   .026  .0059  -.012  -.003
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Cuprorivaite
Download hom/cuprorivaite.pdf
Chakoumakos B C, Fernandez-Baca J A, Boatner L A
 
Journal of Solid State Chemistry 103 (1993) 105-113
Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba)
by Rietveld analysis of neutron powder diffraction data
Note: gillespite structure
Locality: synthetic
_database_code_amcsd 0013768
7.3017 7.3017 15.1303 90 90 90 *P4/ncc
.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)
Ca     .25   .75     0 .009   .003   .003   .023      0      0      0
Cu     .25   .25 .0819 .005  .0055  .0055   .006      0      0      0
Si   .5036 .9267 .1475 .005   .004   .005   .006 -.0002  -.001  .0002
O1   .4608 .9608   .25 .019   .028   .028   .001  -.004  .0044 -.0044
O2   .7076 .0025 .1268 .010  .0002  .0127   .017 -.0019  .0016  .0043
O3   .3533 .0068 .0821 .009  .0059  .0058   .015  .0031 -.0040   .000
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Wakefieldite-(Ce)
Download hom/wakefielditece.pdf
Chakoumakos B C, Abraham M M, Boatner L A
 
Journal of Solid State Chemistry 109 (1994) 197-202
Crystal structure refinements of zircon-type
MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu)
Locality: synthetic
_database_code_amcsd 0013801
7.4004 7.4004 6.4972 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce   0   .75  .125 .0041  .0078  .0078 -.0031      0      0      0
V    0   .25  .375 .0050
O    0 .4279 .2067 .0097  .0194  .0079  .0015      0      0  .0007
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Wakefieldite-(Y)
Download hom/wakefielditey.pdf
Chakoumakos B C, Abraham M M, Boatner L A
 
Journal of Solid State Chemistry 109 (1994) 197-202
Crystal structure refinements of zircon-type
MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu)
Locality: synthetic
_database_code_amcsd 0013802
7.1183 7.1183 6.2893 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Y    0   .75  .125 .0040  .0041  .0041  .0037      0      0      0
V    0   .25  .375  .005
O    0 .4342 .2008 .0073  .0131  .0041  .0047      0      0  .0014
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Wakefieldite-(Nd)
 
Chakoumakos B C, Abraham M M, Boatner L A
 
Journal of Solid State Chemistry 109 (1994) 197-202
Crystal structure refinements of zircon-type
MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu)
Locality: synthetic
_database_code_amcsd 0013801
7.3308 7.3308 6.4356 90 90 90 *I4_1/amd
0 -.25 .125
atom x     y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ce   0   .75  .125 .0025  .0037  .0037 -.0001      0      0      0
V    0   .25  .375 .0050
O    0 .4295 .2050 .0091  .0156  .0059  .0056      0      0  .0006
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Lithiophosphate
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Wang B, Chakoumakos B C, Sales B C, Kwak B S, Bates J B
 
Journal of Solid State Chemistry 115 (1995) 313-323
Synthesis, crystal structure, and ionic conductivity of a polycrystalline
lithium phosphorus oxynitride with the gamma-Li3PO4 structure
Locality: synthetic
Note: reported bond lengths inconsistent with reported structure
Note: this is the quenchable high-temperature form
_database_code_amcsd 0013842
6.1153 10.469 4.9195 90 90 90 Pmnb
atom     x     y     z   occ  Uiso
Li1   .496  .158  .313   .96  .017
Li2    .75  .421  .196   .96  .017
P      .25 .4147 .3060        .015
O1   .0401 .3429 .2167 .9325 .0133
N1   .0401 .3429 .2167  .035 .0133
O2     .25 .0519 .2786 .9325  .008
N2     .25 .0519 .2786  .035  .008
O3     .75 .0898 .1309 .9325  .016
N3     .75 .0898 .1309  .035  .016
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Lithiophosphate
Download hom/lithiophosphate.pdf
Wang B, Chakoumakos B C, Sales B C, Kwak B S, Bates J B
 
Journal of Solid State Chemistry 115 (1995) 313-323
Synthesis, crystal structure, and ionic conductivity of a polycrystalline
lithium phosphorus oxynitride with the gamma-Li3PO4 structure
Locality: synthetic
Note: this is the quenchable high-temperature form
_database_code_amcsd 0013843
6.1113 10.4612 4.9208 90 90 90 Pmnb
atom     x     y     z  Uiso
Li1  .5016 .1627 .3008 .0109
Li2    .75 .4246 .2045 .0110
P      .25 .4115 .3079 .0039
O1   .0441 .3418 .2054 .0060
O2     .25 .0503 .2928 .0068
O3     .75 .0896 .1223 .0056
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Total number of retrieved datasets: 46
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