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Grossular |
 |
Lager G A, Rossman G R, Rotella F J, Schultz A J |
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American Mineralogist 72 (1987) 766-768 |
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Neutron-diffraction structure of a low-water grossular at 20K |
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_database_code_amcsd 0001109 |
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11.843 11.843 11.843 90 90 90 Ia-3d |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca .125 0 .25 .00001 .00020 .00020 0 0 .00001 |
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Al 0 0 0 .00009 .00009 .00009 -.00003 -.00003 -.00003 |
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Si .375 0 .25 .00001 .00005 .00005 0 0 0 |
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O .03817 .04559 .65141 .00027 .00024 .00014 .00002 -.00004 .00004 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Hydroxylclinohumite |
| |
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
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American Mineralogist 86 (2001) 981-989 |
|
Temperature-dependent single-crystal neutron diffraction study of natural |
|
chondrodite and clinohumite |
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Sample from Val Malenco, Italy at T = 295 K |
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_database_code_amcsd 0002660 |
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4.7344 10.286 13.713 101.042 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1)c .5 0 .5 .89 .0077 .0063 .0105 .0067 .00006 .00042 .0026 |
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Fe(1)c .5 0 .5 .11 .0077 .0063 .0105 .0067 .00006 .00042 .0026 |
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Mg(1)n .4965 .9459 .27458 .89 .0080 .0040 .0119 .0078 .00017 .00093 .0008 |
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Fe(1)n .4965 .9459 .27458 .11 .0080 .0040 .0119 .0078 .00017 .00093 .0008 |
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Mg(2)5 .0137 .1399 .16997 .92 .0078 .0065 .0095 .0081 .00007 .00027 .0029 |
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Fe(2)5 .0137 .1399 .16997 .08 .0078 .0065 .0095 .0081 .00007 .00027 .0029 |
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Mg(2)6 .5103 .2504 .38774 .91 .0078 .0065 .0084 .0087 .00043 .00029 .0018 |
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Fe(2)6 .5103 .2504 .38774 .09 .0078 .0065 .0084 .0087 .00043 .00029 .0018 |
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Mg(3) .4894 .8763 .0436 .65 .0066 .0059 .0065 .0091 .0020 .0005 .0052 |
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Fe(3) .4894 .8763 .0436 .12 .0066 .0059 .0065 .0091 .0020 .0005 .0052 |
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Ti(3) .4894 .8763 .0436 .227 .0066 .0059 .0065 .0091 .0020 .0005 .0052 |
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Si1 .0730 .0666 .3899 .0062 .0027 .0092 .0070 .0005 .0005 .0022 |
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Si2 .0757 .1765 .8349 .0063 .0031 .0085 .0074 .0002 .0005 .0013 |
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O1,1 .7332 .0644 .3883 .0082 .0051 .0108 .0087 .0002 .0002 .0015 |
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O1,2 .2805 .4204 .38773 .0073 .0048 .0086 .0089 .0001 .0001 .0025 |
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O1,3 .2220 .1129 .29424 .0080 .0048 .0115 .0086 .0000 .0007 .0039 |
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O1,4 .2205 .1588 .48682 .0083 .0064 .0099 .0081 .0001 .0001 .0006 |
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O2,1 .2355 .3233 .16345 .0078 .0037 .0109 .0092 .0004 .0004 .0028 |
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O2,2 .7774 .9680 .16351 .0082 .0061 .0091 .0100 .0004 .0002 .0028 |
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O2,3 .7234 .2792 .2614 .0087 .0061 .0113 .0097 .0002 .0002 .0045 |
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O2,4 .7245 .2285 .0692 .0090 .0068 .0111 .0084 .0003 .0013 .0001 |
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O(H) .2569 .0448 .0534 .0133 .0123 .0141 .0129 .0000 .0040 .0006 |
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H .081 .0124 .0115 .46 .0207 .0166 .0235 .0209 .0038 .0064 .0004 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Hydroxylclinohumite |
| |
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
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_database_code_amcsd 0002661 |
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4.7282 10.273 13.702 101.004 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1)c .5 0 .5 .91 .0047 .0024 .0073 .0046 .0010 .0009 .0015 |
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Fe(1)c .5 0 .5 .09 .0047 .0024 .0073 .0046 .0010 .0009 .0015 |
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Mg(1)n .4961 .9458 .2747 .89 .0053 .0036 .0081 .0044 .0000 .0001 .0013 |
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Fe(1)n .4961 .9458 .2747 .11 .0053 .0036 .0081 .0044 .0000 .0001 .0013 |
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Mg(2)5 .0139 .1400 .1699 .92 .0052 .0039 .0064 .0055 .0001 .0002 .0015 |
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Fe(2)5 .0139 .1400 .1699 .08 .0052 .0039 .0064 .0055 .0001 .0002 .0015 |
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Mg(2)6 .5097 .2501 .3880 .91 .0055 .0028 .0075 .0060 .0008 .0002 .0010 |
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Fe(2)6 .5097 .2501 .3880 .09 .0055 .0028 .0075 .0060 .0008 .0002 .0010 |
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Mg(3) .4890 .8766 .0436 .65 .0040 .0048 .0025 .0053 .0013 .0007 .0019 |
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Fe(3) .4890 .8766 .0436 .13 .0040 .0048 .0025 .0053 .0013 .0007 .0019 |
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Ti(3) .4890 .8766 .0436 .227 .0040 .0048 .0025 .0053 .0013 .0007 .0019 |
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Si1 .0736 .0673 .3900 .0049 .0026 .0070 .0052 .0008 .0000 .0013 |
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Si2 .0760 .1764 .8351 .0048 .0027 .0070 .0044 .0003 .0001 .0002 |
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O1,1 .7322 .0645 .3882 .0057 .0027 .0090 .0053 .0002 .0000 .0015 |
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O1,2 .2801 .4203 .3879 .0063 .0048 .0069 .0075 .0004 .0010 .0020 |
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O1,3 .2224 .1126 .2941 .0061 .0041 .0088 .0055 .0003 .0007 .0016 |
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O1,4 .2212 .1585 .4866 .0060 .0032 .0085 .0060 .0009 .0003 .0005 |
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O2,1 .2352 .3237 .1634 .0064 .0031 .0093 .0068 .0005 .0003 .0017 |
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O2,2 .7769 .9683 .1632 .0061 .0043 .0081 .0063 .0000 .0002 .0020 |
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O2,3 .7233 .2791 .2616 .0064 .0034 .0096 .0070 .0001 .0002 .0036 |
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O2,4 .7256 .2281 .0691 .0068 .0056 .0079 .0068 .0001 .0018 .0005 |
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O(H) .2562 .0450 .0534 .0108 .0102 .0115 .0098 .0005 .0032 .0005 |
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H .082 .0114 .0110 .48 .0196 .0125 .0204 .0239 .0037 .0055 .0018 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Hydroxylclinohumite |
| |
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
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_database_code_amcsd 0002662 |
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4.7313 10.274 13.695 101.029 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1)c .5 0 .5 .91 .0044 .0026 .0068 .0042 .0003 .0001 .0017 |
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Fe(1)c .5 0 .5 .09 .0044 .0026 .0068 .0042 .0003 .0001 .0017 |
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Mg(1)n .4966 .9457 .2747 .89 .0045 .0013 .0070 .0050 .0002 .0002 .0008 |
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Fe(1)n .4966 .9457 .2747 .11 .0045 .0013 .0070 .0050 .0002 .0002 .0008 |
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Mg(2)5 .0145 .1403 .1700 .92 .0046 .0024 .0065 .0054 .0001 .0007 .0024 |
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Fe(2)5 .0145 .1403 .1700 .08 .0046 .0024 .0065 .0054 .0001 .0007 .0024 |
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Mg(2)6 .5095 .2495 .3879 .93 .0044 .0021 .0060 .0052 .0002 .0004 .0013 |
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Fe(2)6 .5095 .2495 .3879 .07 .0044 .0021 .0060 .0052 .0002 .0004 .0013 |
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Mg(3) .4890 .8766 .0437 .65 .0035 .0025 .0031 .0062 .0027 .0007 .0039 |
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Fe(3) .4890 .8766 .0437 .13 .0035 .0025 .0031 .0062 .0027 .0007 .0039 |
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Ti(3) .4890 .8766 .0437 .227 .0035 .0025 .0031 .0062 .0027 .0007 .0039 |
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Si1 .0736 .0670 .3900 .0046 .0025 .0064 .0055 .0001 .0005 .0024 |
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Si2 .0751 .1765 .8351 .0043 .0011 .0070 .0048 .0004 .0005 .0009 |
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O1,1 .7323 .0643 .3882 .0054 .0024 .0073 .0064 .0002 .0003 .0009 |
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O1,2 .2806 .4202 .3880 .0053 .0043 .0056 .0065 .0006 .0001 .0023 |
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O1,3 .2221 .1127 .2941 .0061 .0033 .0085 .0066 .0005 .0003 .0019 |
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O1,4 .2212 .1588 .4866 .0055 .0036 .0072 .0054 .0005 .0004 .0005 |
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O2,1 .2350 .3234 .1633 .0055 .0015 .0078 .0079 .0013 .0005 .0027 |
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O2,2 .7768 .9688 .1633 .0057 .0030 .0072 .0072 .0000 .0000 .0019 |
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O2,3 .7236 .2792 .2615 .0058 .0027 .0086 .0072 .0004 .0002 .0043 |
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O2,4 .7253 .2286 .0690 .0063 .0045 .0066 .0075 .0001 .0011 .0007 |
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O(H) .2563 .0450 .0534 .0107 .0095 .0121 .0103 .0005 .0034 .0011 |
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H1 .083 .0126 .0114 .47 .0188 .0154 .0213 .0191 .0020 .0083 .0018 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
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Clinohumite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
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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 |
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_database_code_amcsd 0002663 |
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4.7404 10.2380 13.651 100.909 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1)c .5 0 .5 .0059 .0052 .0077 .0054 .00010 .00006 .00267 |
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Mg(1)n .4973 .9463 .27416 .0059 .0052 .0070 .0049 .00019 .00026 .00003 |
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Mg(2)5 .0109 .1401 .16985 .0061 .0065 .0058 .0065 .00013 .00016 .00221 |
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Mg(2)6 .5085 .2502 .38824 .0058 .0058 .0054 .0064 .00012 .00021 .00126 |
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Mg(3) .4921 .8764 .0434 .896 .0048 .0055 .0046 .0049 .0002 .0009 .0023 |
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Ti(3) .4921 .8764 .0434 .104 .0048 .0055 .0046 .0049 .0002 .0009 .0023 |
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Si1 .0730 .0664 .3896 .0042 .0036 .0049 .0041 .0001 .0009 .0010 |
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Si2 .0764 .1769 .8352 .0038 .0024 .0048 .0042 .0002 .0001 .0006 |
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O1,1 .7331 .0643 .38799 .0054 .0039 .0069 .0056 .00029 .00057 .00150 |
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O1,2 .2785 .41952 .38773 .0056 .0056 .0049 .0065 .00066 .00038 .00158 |
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O1,3 .2227 .1122 .29331 .0058 .0058 .0070 .0052 .00027 .00033 .00256 |
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O1,4 .2217 .1586 .48644 .0058 .0052 .0066 .0052 .00084 .00002 .00007 |
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O2,1 .2358 .3229 .16276 .0054 .0034 .0067 .0065 .00008 .00010 .00176 |
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O2,2 .7778 .96863 .16281 .0061 .0068 .0052 .0064 .00020 .00016 .00126 |
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O2,3 .7244 .2797 .26225 .0060 .0057 .0073 .0056 .00012 .00023 .00294 |
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O2,4 .7274 .2274 .06980 .0061 .0057 .0064 .0056 .00004 .00120 .00032 |
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O(H) .2616 .0458 .05494 .44 .0082 .0090 .0076 .0085 .00085 .00340 .00188 |
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H .088 .0120 .0116 .40 .0209 .0164 .0240 .0203 .0042 .0060 .0017 |
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F .2616 .0458 .05495 .54 .0082 .0090 .0076 .0085 .00085 .0034 .00188 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinohumite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
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_database_code_amcsd 0002664 |
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4.7366 10.226 13.636 100.904 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1)c .5 0 .5 .0033 .0027 .0049 .0028 .00000 .0002 .00201 |
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Mg(1)n .4971 .9462 .27420 .0031 .0025 .0043 .0025 .00004 .0001 .00054 |
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Mg(2)5 .0107 .1403 .16975 .0036 .0039 .0035 .0038 .00030 .0002 .00191 |
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Mg(2)6 .5084 .2497 .38817 .0035 .0035 .0041 .0029 .00083 .0004 .00099 |
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Mg(3) .4921 .8768 .0435 .886 .0016 .0026 .0009 .0022 .00104 .0001 .00237 |
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Ti(3) .4921 .8768 .0435 .114 .0016 .0026 .0009 .0022 .00104 .0001 .00237 |
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Si1 .0737 .0663 .3894 .0020 .0007 .0034 .0020 .0001 .0003 .0009 |
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Si2 .0758 .1767 .8350 .0027 .0032 .0035 .0012 .0001 .0002 .0000 |
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O1,1 .7338 .0642 .38791 .0031 .0028 .0037 .0030 .00010 .00003 .00144 |
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O1,2 .2782 .4193 .38780 .0034 .0035 .0035 .0035 .00054 .00031 .00105 |
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O1,3 .2231 .1122 .29322 .0033 .0037 .0035 .0029 .00030 .00079 .00089 |
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O1,4 .2222 .1586 .48660 .0036 .0035 .0039 .0035 .00003 .00015 .00108 |
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O2,1 .2347 .3228 .16275 .0031 .0022 .0038 .0034 .00008 .00061 .00094 |
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O2,2 .7771 .9689 .16261 .0034 .0040 .0030 .0035 .00003 .00006 .00105 |
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O2,3 .7251 .2797 .26241 .0036 .0043 .0040 .0028 .00011 .00076 .00148 |
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O2,4 .7285 .2270 .06971 .0035 .0037 .0044 .0024 .00038 .00043 .00033 |
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O(H) .2620 .0459 .05503 .52 .0064 .0078 .0059 .0057 .00043 .00309 .00113 |
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H .088 .0118 .0118 .41 .0190 .0157 .0199 .0193 .0025 .0072 .0025 |
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F .2620 .0459 .05503 .49 .0064 .0078 .0059 .0057 .0004 .0031 .0011 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Clinohumite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
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4.7362 10.226 13.635 100.904 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1)c .5 0 .5 .0031 .0024 .0041 .0032 .00042 .00049 .00148 |
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Mg(1)n .4974 .9463 .27424 .0032 .0030 .0043 .0023 .00023 .00047 .00058 |
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Mg(2)5 .0108 .1403 .16970 .0035 .0038 .0037 .0031 .00091 .00021 .00117 |
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Mg(2)6 .5086 .2495 .38812 .0033 .0036 .0032 .0033 .00044 .00057 .00115 |
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Mg(3) .4925 .8764 .0436 .892 .0020 .0027 .0015 .0024 .0004 .0005 .0021 |
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Ti(3) .4925 .8764 .0436 .108 .0020 .0027 .0015 .0024 .0004 .0005 .0021 |
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Si1 .0735 .0663 .3892 .0022 .0018 .0030 .0022 .0003 .0006 .0014 |
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Si2 .0756 .1766 .8350 .0023 .0025 .0027 .0017 .0002 .0000 .0004 |
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O1,1 .7329 .0642 .38787 .0031 .0026 .0042 .0028 .00029 .0009 .00108 |
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O1,2 .2785 .4193 .38777 .0035 .0037 .0040 .0032 .00015 .0002 .00142 |
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O1,3 .2235 .1121 .29319 .0034 .0036 .0044 .0027 .00025 .0000 .00140 |
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O1,4 .2227 .1586 .48637 .0037 .0045 .0037 .0029 .00040 .0005 .00037 |
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O2,1 .2357 .3229 .16281 .0032 .0022 .0042 .0035 .00019 .0003 .00114 |
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O2,2 .7777 .9688 .16277 .0033 .0041 .0030 .0031 .00019 .0003 .00095 |
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O2,3 .7249 .2796 .26237 .0033 .0039 .0045 .0018 .00023 .0002 .00131 |
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O2,4 .7279 .2271 .06967 .0034 .0033 .0035 .0033 .00010 .0004 .00001 |
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O(H) .2613 .0461 .05508 .52 .0060 .0077 .0051 .0054 .00047 .0028 .00094 |
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H .088 .0118 .0122 .42 .0205 .0140 .0245 .0216 .0031 .0058 .0002 |
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F .2613 .0461 .05508 .49 .0060 .0077 .0051 .0054 .0005 .0028 .00094 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1) .5 0 .5 .880 .0089 .00643 .00867 .01003 .00046 .00028 .00184 |
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Fe(1) .5 0 .5 .120 .0089 .00643 .00867 .01003 .00046 .00028 .00184 |
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Mg(2) .0104 .17356 .3072 .0078 .00628 .00694 .01029 .00027 .00016 .00299 |
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Mg(3) .4921 .88631 .0792 .0088 .00784 .00850 .00961 .00005 .00039 .00289 |
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Si1 .0760 .1442 .7040 .0067 .0034 .0073 .0089 .00003 .00029 .00250 |
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O1 .7792 .00099 .2941 .0086 .00734 .00758 .01077 .00008 .00016 .00323 |
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O2 .7268 .24079 .1251 .0087 .00645 .00786 .00997 .00016 .00067 .00112 |
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O3 .2238 .16899 .5286 .0090 .00687 .01006 .00995 .00029 .00020 .00414 |
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O4 .2646 .85471 .2946 .0086 .00505 .00926 .01092 .00008 .00002 .00306 |
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O(H) .2593 .05668 .0988 .430 .0114 .01050 .00973 .01374 .00166 .00327 .00402 |
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H .0895 .0138 .0190 .430 .0269 .0145 .0304 .0280 .0045 .0067 .0029 |
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F .2593 .05668 .0988 .570 .0114 .01050 .00973 .01374 .00166 .00327 .00402 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
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4.7345 10.2674 7.8716 109.060 90 90 P2_1/b |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg(1) .5 0 .5 .89 .0060 .00568 .00538 .00548 .00019 .00001 .00048 |
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Fe(1) .5 0 .5 .11 .0060 .00568 .00538 .00548 .00019 .00001 .00048 |
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Mg(2) .0102 .17377 .3069 .0054 .00476 .00497 .00568 .00002 .00031 .00114 |
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Mg(3) .4924 .88658 .0794 .0066 .00622 .00624 .00638 .00012 .00012 .00154 |
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Si1 .0758 .1442 .7041 .0054 .0039 .0055 .0055 .00010 .00007 .00091 |
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O1 .7788 .00120 .2940 .0066 .00635 .00599 .00680 .00004 .00018 .00169 |
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O2 .7272 .24065 .1252 .0066 .00572 .00582 .00642 .00004 .00060 .00024 |
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O3 .2239 .16886 .5284 .0069 .00614 .00737 .00642 .00020 .00008 .00218 |
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O4 .2649 .85492 .2948 .0066 .00475 .00695 .00683 .00023 .00004 .00147 |
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O(H) .2590 .05679 .0987 .432 .0086 .00875 .00748 .00862 .00091 .00240 .00207 |
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H .0885 .0135 .0194 .432 .0218 .0118 .0258 .0215 .0035 .0052 .0027 |
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F .2590 .05679 .0987 .568 .0086 .00875 .00748 .00862 .00091 .00240 .00207 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
Friedrich A, Lager G A, Kunz M, Chakoumakos B C, Smyth J R, Schultz A J |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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 |
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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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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 |
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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 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Montebrasite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Amblygonite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Amblygonite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Amblygonite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Amblygonite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Amblygonite |
|
Groat L A, Chakoumakos B C, Brouwer D H, Hoffman C M, Fyfe C A, Morell H, Schultz A J |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S |
|
The Canadian Mineralogist 34 (1996) 1059-1070 |
|
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite |
|
Sample: X-ray data, 298 K |
|
_database_code_amcsd 0005515 |
|
15.736 15.736 11.720 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso |
|
SiZ1 .75 .25 0 .0101 |
|
SiZ2 -.17845 .04337 .87235 .0128 |
|
SiZ3 -.08377 -.14983 .36469 .0100 |
|
CaX1 .75 .25 .25 .0119 |
|
CaX2 -.19065 .04532 .37977 .0117 |
|
CaX3 -.10155 -.17959 .89776 .0193 |
|
CaX4 .75 .75 .1440 .5 .0148 |
|
FeY1 .75 .75 .0595 .5 .0181 |
|
AlY2 0 0 0 .0086 |
|
AlY3 -.11154 .12045 .12800 .79 .0093 |
|
FeY3 -.11154 .12045 .12800 .21 .0093 |
|
BT1 .0529 .0529 .25 .43 .0100 |
|
AlT1 .0529 .0529 .25 .18 .0100 |
|
BT2 .25 .25 .25 .0100 |
|
O1 -.2199 .1730 .0849 .0131 |
|
O2 -.1211 .1608 .2833 .0153 |
|
O3 -.0418 .2251 .0775 .0153 |
|
O4 -.0617 .1045 .4711 .0133 |
|
O5 -.1716 .0112 .1796 .0138 |
|
O6 -.1210 -.2770 .0537 .0170 |
|
O7a .0561 .1746 .3201 .47 .0170 |
|
O7b .0438 .1472 .3072 .53 .0170 |
|
O8 -.0606 -.0918 .0674 .0111 |
|
O9 -.1460 -.1460 .25 .0138 |
|
O10 .75 .75 .8647 .60 .0580 |
|
O11 -.0014 .0580 .1451 .0193 |
|
O12 .1780 .2735 .2040 .20 .0120 |
|
|
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|
| |
|
Vesuvianite |
|
Groat L A, Hawthorne F C, Lager G A, Schultz A J, Ercit T S |
|
The Canadian Mineralogist 34 (1996) 1059-1070 |
|
X-ray and neutron crystal-structure refinements of a boron-bearing vesuvianite |
|
Sample: neutron data, 15 K |
|
_database_code_amcsd 0005516 |
|
15.725 15.725 11.716 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso |
|
SiZ1 .75 .25 0 .0051 |
|
SiZ2 -.17861 .04330 .87219 .0086 |
|
SiZ3 -.08392 -.15005 .36464 .0049 |
|
CaX1 .75 .25 .25 .0085 |
|
CaX2 -.19057 .04537 .38016 .0090 |
|
CaX3 -.10175 -.17934 .89736 .0201 |
|
CaX4 .75 .75 .1427 .5 .0170 |
|
FeY1 .75 .75 .0588 .5 .0168 |
|
AlY2 0 0 0 .0003 |
|
AlY3 -.11174 .12042 .12844 .79 .0035 |
|
FeY3 -.11174 .12042 .12844 .21 .0035 |
|
BT1 .05207 .05207 .25 .43 .0330 |
|
AlT1 .05207 .05207 .25 .18 .0330 |
|
BT2 .25 .25 .25 .0170 |
|
H1 .4603 .4873 .3032 .0650 |
|
O1 -.22023 .17287 .08453 .0087 |
|
O2 -.12103 .16090 .28337 .0118 |
|
O3 -.04198 .22508 .07781 .0115 |
|
O4 -.06153 .10423 .47154 .0086 |
|
O5 -.17154 .01172 .18009 .0091 |
|
O6 -.12085 -.27678 .05290 .0113 |
|
O7a .05546 .17608 .31925 .43 .0071 |
|
O7b .04553 .14752 .30690 .57 .0132 |
|
O8 -.06027 -.09210 .06682 .0077 |
|
O9 -.14627 -.14627 .25 .0087 |
|
O10 .75 .75 .86801 .55 .0220 |
|
O11 -.00124 .05765 .14630 .0213 |
|
O12 .17532 .22656 .29539 .22 .0590 |
|
|
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|
| |
|
Vesuvianite |
|
Lager G A, Xie Q, Ross F K, Rossman G R, Armbruster T, Rotella F J, Schultz A J |
|
The Canadian Mineralogist 37 (1999) 763-768 |
|
Hydrogen-atom positions in P4/nnc vesuvianite |
|
_database_code_amcsd 0005604 |
|
15.533 15.533 11.785 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 -.25 .25 .25 .0141 .0160 .0076 .0186 0 0 0 |
|
CaX2 -.18912 .04467 .37925 .0122 .0092 .0081 .0194 .0010 -.0014 -.0004 |
|
CaX3 -.10081 -.18092 .88893 .0225 .0123 .0116 .0436 .0042 -.0077 -.0057 |
|
CaX4 -.25 -.25 .14809 .0213 .0160 .0162 .0320 0 0 0 |
|
MgY1 -.25 -.25 .03866 .67 .0147 .0044 .0044 .0353 0 0 0 |
|
FeY1 -.25 -.25 .03866 .33 .0147 .0044 .0044 .0353 0 0 0 |
|
AlY2 0 0 0 .0070 .0034 .0037 .0139 .0017 .0007 .0029 |
|
MgY3 -.11277 .1213 .12610 .25 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
AlY3 -.11277 .1213 .12610 .59 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
FeY3 -.11277 .1213 .12610 .14 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
TiY3 -.11277 .1213 .12610 .02 .0087 .0054 .0048 .0160 .0002 .0000 -.0008 |
|
SiZ1 -.25 .25 0 .0049 .0049 .0049 .0050 0 0 0 |
|
SiZ2 -.18061 .04075 .87166 .0078 .0053 .0037 .0143 -.0001 .0007 .0010 |
|
SiZ3 -.08374 -.15045 .36392 .0087 .0073 .0039 .0149 .0011 .0029 -.0009 |
|
O1 -.22076 .17280 .08532 .0097 .0097 .0042 .0151 .0006 -.0006 .0010 |
|
O2 -.11709 .16033 .28020 .0101 .0060 .0078 .0166 -.0011 -.0030 .0001 |
|
O3 -.04733 .22270 .07472 .0093 .0066 .0037 .0177 .0004 -.0008 -.0019 |
|
O4 -.06106 .10596 .46961 .0093 .0072 .0037 .0171 .0007 -.0020 .0007 |
|
O5 -.17072 .01384 .17913 .0125 .0081 .0100 .0193 .0051 .0005 -.0006 |
|
O6 -.12029 -.27291 .05820 .0146 .0172 .0066 .0200 .0028 .0030 .0045 |
|
O7 .05582 .17305 .32111 .0132 .0045 .0142 .0210 .0024 .0019 -.0011 |
|
O8 -.06069 -.09109 .06732 .0096 .0043 .0057 .0189 .0000 .0028 .0015 |
|
O9 -.14504 -.14504 .25 .0120 .0100 .0100 .0159 -.0056 -.0014 .0014 |
|
O10 -.25 -.25 .86539 .0168 .0059 .0059 .0385 0 0 0 |
|
O11 -.00309 .06136 .13598 .82 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
|
F11 -.00309 .06136 .13598 .18 .0106 .0064 .0072 .0181 -.0029 .0021 -.0038 |
|
H1 .45923 .48144 .30831 .1322 .1131 .2229 .0606 .1282 -.0302 -.0632 |
|
H2 .25 .25 .28069 .0832 .0291 .0291 .1914 0 0 0 |
|
|
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B, |
|
Schultz A J, Ottolini L |
| |
The Canadian Mineralogist 48 (2010) 597-613 |
|
Crystal chemistry of dark blue aquamarine from the True Blue showing, |
|
Yukon Territory, Canada |
|
Note: X-ray |
|
Locality: True Blue showing, Yukon Territory, Canada |
|
_database_code_amcsd 0006282 |
|
9.2909 9.2909 9.1996 90 90 120 P6/mcc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .5 0 .25 .0087 .0096 .008 .0078 .0041 0 0 |
|
Al 1/3 2/3 .25 .678 .0058 .0055 .0055 .0065 .0027 0 0 |
|
Mg 1/3 2/3 .25 .129 .0058 .0055 .0055 .0065 .0027 0 0 |
|
Fe 1/3 2/3 .25 .192 .0058 .0055 .0055 .0065 .0027 0 0 |
|
Si .38506 .11197 0 .0057 .0060 .0055 .0059 .0031 0 0 |
|
O1 .3044 .2300 0 .0138 .0144 .0121 .0194 .0100 0 0 |
|
O2 .49435 .14133 .14509 .0106 .0134 .0130 .0079 .0084 -.0024 -.0003 |
|
Na 0 0 0 .425 .017 .011 .011 .028 .0055 0 0 |
|
OW 0 0 .25 .912 .049 .060 .060 .028 .030 0 0 |
|
H .0 .09 .19 .912 .05 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Beryl |
|
Groat L A, Rossman G R, Dyar M D, Turner D, Piccoli P M B, |
|
Schultz A J, Ottolini L |
| |
The Canadian Mineralogist 48 (2010) 597-613 |
|
Crystal chemistry of dark blue aquamarine from the True Blue showing, |
|
Yukon Territory, Canada |
|
Note: neutron |
|
Locality: True Blue showing, Yukon Territory, Canada |
|
_database_code_amcsd 0006283 |
|
9.258 9.258 9.156 90 90 120 P6/mcc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Be .5 0 .25 .0073 .0078 .0074 .0067 .0037 0 0 |
|
Al 1/3 2/3 .25 .678 .0056 .0056 .0056 .0056 .0028 0 0 |
|
Mg 1/3 2/3 .25 .129 .0056 .0056 .0056 .0056 .0028 0 0 |
|
Fe 1/3 2/3 .25 .192 .0056 .0056 .0056 .0056 .0028 0 0 |
|
Si .3855 .1123 0 .0052 .0057 .0052 .0050 .0029 0 0 |
|
O1 .3047 .2302 0 .0113 .0118 .0112 .0151 .0089 0 0 |
|
O2 .49500 .14196 .14519 .0089 .0110 .0124 .0061 .0080 -.0011 -.0006 |
|
Na 0 0 0 .432 .011 .009 .009 .015 .004 0 0 |
|
OW 0 0 .25 .912 .0186 .021 .021 .014 .0105 0 0 |
|
H .025 .094 .181 .912 .052 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Kolesov B A, Lager G A, Schultz A J |
| |
European Journal of Mineralogy 20 (2008) 63-72 |
|
Behaviour of H2O and OH in lawsonite: a single-crystal neutron diffraction and |
|
Raman spectroscopic investigation |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007253 |
|
5.850 8.790 13.122 90 90 90 Cmcm |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca 0 .3333 .25 .0093 .0095 .0091 .0093 0 0 0 |
|
Al .25 .25 0 .0024 .0014 .0014 .0045 .0001 -.0010 .0003 |
|
Si 0 .9807 .1328 .0028 .0031 .0014 .0041 0 0 -.0008 |
|
O1 0 .0496 .25 .0063 .0104 .0048 .0037 0 0 0 |
|
O2 .2727 .37853 .11698 .0058 .0049 .0057 .0067 -.0026 .0009 -.0023 |
|
O3 0 .1371 .06485 .0040 .0049 .0020 .0052 0 0 .0018 |
|
O4 0 .6382 .0477 .0064 .0055 .0037 .010 0 0 .0028 |
|
O5 0 .6101 .25 .018 .033 .0126 .0091 0 0 0 |
|
Hw 0 .6623 .1886 .062 .050 .068 .068 0 0 .053 |
|
Hh 0 .5383 .0610 .063 .033 .027 .128 0 0 .034 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
|
Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 15 K |
|
_database_code_amcsd 0007530 |
|
16.436 12.436 9.966 90 115.63 90 Cc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .2659 .1958 .3105 .009 .008 .006 .0004 .004 .0004 |
|
Na2 -.2608 -.1995 -.3017 .004 .005 .008 -.002 .003 -.002 |
|
K1 0 .4206 .25 .0043 .016 .006 .002 .002 .001 |
|
Li1 .5025 .4360 .255 .012 .011 .011 -.006 .007 -.004 |
|
Ti1 .3428 .3262 .1032 .002 .004 .0007 -.001 .0007 .002 |
|
Fe1 -.3368 -.3149 -.0946 .002 .002 .002 -.001 .0014 -.002 |
|
Ti2 .0900 .0500 .1175 .0038 |
|
Fe2 -.0870 -.0623 -.1107 .0031 .0030 .0037 -.0008 .0016 -.0027 |
|
Si1 .1465 .4082 .0599 .0029 .0021 .0032 -.0001 .0017 -.0001 |
|
Si1a -.1439 -.4058 -.0599 .0029 .0021 .0032 -.0001 .0017 -.0001 |
|
Si2 .5247 .2258 .0843 .0025 .0028 .0028 .0002 .0012 -.0003 |
|
Si2a -.5216 -.2280 -.0869 .0025 .0028 .0028 .0002 .0012 -.0003 |
|
Si3 .7702 .4720 .1074 .0025 .0028 .0020 -.0004 .0008 -.0002 |
|
Si3a -.7695 -.4745 -.1100 .0025 .0028 .0020 -.0004 .0008 -.0002 |
|
Si4 .8954 .1512 .0796 .0026 .0025 .0025 -.0001 .0015 .0003 |
|
Si4a -.8951 -.1494 -.0850 .0026 .0025 .0025 -.0001 .0015 .0003 |
|
O1 .9569 .0498 .0695 .0041 .0031 .0040 .0006 .0019 -.0001 |
|
O1a -.9508 -.0461 -.0739 .0041 .0031 .0040 .0006 .0019 -.0001 |
|
O2 .4559 .3243 .0712 .0046 .0027 .0047 .0011 .0024 .0004 |
|
O2a -.4561 -.3287 -.0685 .0046 .0027 .0047 .0011 .0024 .0004 |
|
O3 .1085 .1681 .2575 .0054 .0048 .0040 -.0007 .0027 -.0005 |
|
O3a -.1104 -.1700 -.2683 .0054 .0048 .0040 -.0007 .0027 -.0005 |
|
O4 .3705 .4306 .2223 .0057 .0041 .0055 .0005 .0034 -.0003 |
|
O4a -.3745 -.4482 -.2567 .0057 .0041 .0055 .0005 .0034 -.0003 |
|
O5 .2062 .0734 .0948 .0053 .0029 .0036 .0011 .0015 .0001 |
|
O5a -.2077 -.0787 -.0907 .0053 .0029 .0036 .0011 .0015 .0001 |
|
O6 .7119 .3626 .0391 .0039 .0028 .0044 -.0003 .0012 -.0004 |
|
O6a -.7092 -.3663 -.0520 .0039 .0028 .0044 -.0003 .0012 -.0004 |
|
O7 .2135 .3092 .0750 .0046 .0041 .0046 .0003 .0024 -.0003 |
|
O7a -.2051 -.3044 -.0678 .0046 .0041 .0046 .0003 .0024 -.0003 |
|
O8 .8317 .4915 .0184 .0052 .0032 .0048 -.0000 .0035 .0007 |
|
O8a -.8312 -.4882 -.0192 .0052 .0032 .0048 -.0000 .0035 .0007 |
|
O9 .1578 .4498 .2209 .0042 .0065 .0024 .0004 .0014 -.0005 |
|
O9a -.1587 -.4479 -.2238 .0042 .0065 .0024 .0004 .0014 -.0005 |
|
O10 .3962 .2124 .2498 .0041 .0039 .0034 -.0002 .0006 .0002 |
|
O10a -.3929 -.2094 -.2573 .0041 .0039 .0034 -.0002 .0006 .0002 |
|
O11 .4641 .1151 .0269 .0031 .0032 .0050 -.0009 .0017 -.0005 |
|
O11a -.4601 -.1185 -.0322 .0031 .0032 .0050 -.0009 .0017 -.0005 |
|
O12 .9286 .2606 .0256 .0052 .0032 .0048 -.0002 .0033 .0007 |
|
O12a -.9316 -.2576 -.0362 .0052 .0032 .0048 -.0002 .0033 .0007 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
|
Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 110 K |
|
_database_code_amcsd 0007531 |
|
16.430 12.436 9.963 90 115.60 90 Cc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .2671 .1969 .3123 .009 .0112 .011 -.0021 .0057 -.0037 |
|
Na2 -.2603 -.1994 -.3001 .007 .0108 .0075 -.0033 .0034 -.0019 |
|
K1 0 .42191 .25 .0060 .0175 .0090 .0009 .0029 .0007 |
|
Li1 .503 .4354 .253 .011 .008 .009 -.007 .007 -.007 |
|
Ti1 .3419 .32516 .1032 .0030 .0029 .0032 .00 .0015 .0001 |
|
Fe1 -.3384 -.31636 -.0959 .0039 .0054 .0044 -.0026 .0012 .0008 |
|
Ti2 .0876 .05251 .1141 .0022 .0048 .0036 .0003 .0008 -.0004 |
|
Fe2 -.0886 -.06083 -.1116 .0043 .0054 .0043 -.0010 .0025 -.0011 |
|
Si1 .1474 .4079 .0615 .0029 .0030 .0017 -.0002 .0008 -.0003 |
|
Si1a -.1432 -.4049 -.0590 .0024 .0034 .0045 .00 .0015 .0001 |
|
Si2 .5256 .2258 .0854 .0027 .0027 .0027 -.0001 .0007 .0002 |
|
Si2a -.5210 -.2284 -.0854 .0029 .0030 .0040 -.0004 .0016 -.0007 |
|
Si3 .7709 .4727 .1087 .0030 .0029 .0032 .0001 .0014 -.0002 |
|
Si3a -.7691 -.4748 -.1089 .0032 .0037 .0030 .0001 .0012 .0007 |
|
Si4 .8961 .1505 .0800 .0034 .0027 .0038 .0003 .0018 -.0003 |
|
Si4a -.8939 -.1492 -.0840 .0033 .0034 .0021 -.0001 .0011 .0002 |
|
O1 .9591 .0501 .0723 .0028 .0059 .0060 .0001 .0023 -.0006 |
|
O1a -.9482 -.0448 -.0715 .0028 .0059 .0060 .0001 .0023 -.0006 |
|
O2 .4566 .3247 .0717 .0049 .0054 .0056 .0006 .0025 -.0009 |
|
O2a -.4558 -.3292 -.0677 .0049 .0054 .0056 .0006 .0025 -.0009 |
|
O3 .1099 .1687 .2588 .0066 .0060 .0057 -.0009 .0034 -.0001 |
|
O3a -.1090 -.1694 -.2669 .0066 .0060 .0057 -.0009 .0034 -.0001 |
|
O4 .3717 .4312 .2242 .006 .007 .005 .0018 .0020 -.0004 |
|
O4a -.3744 -.4485 -.2578 .007 .007 .009 -.0017 .004 -.0001 |
|
O5 .2063 .0737 .0950 .0045 .0041 .0057 .0008 .0021 .00 |
|
O5a -.2080 -.0792 -.0910 .0045 .0041 .0057 .0008 .0021 .00 |
|
O6 .7136 .3633 .0403 .0032 .0048 .0067 .0001 .0010 -.0001 |
|
O6a -.7080 -.3673 -.0499 .0032 .0048 .0067 .0001 .0010 -.0001 |
|
O7 .2153 .3099 .0786 .0039 .0053 .0058 .0011 .0024 -.0004 |
|
O7a -.2032 -.3020 -.0649 .0039 .0053 .0058 .0011 .0024 -.0004 |
|
O8 .8330 .4924 .0212 .0067 .0043 .0065 .0003 .0043 .0008 |
|
O8a -.8306 -.4882 -.0170 .0067 .0043 .0065 .0003 .0043 .0008 |
|
O9 .1591 .4499 .2220 .0061 .0061 .0039 -.0001 .0021 -.0009 |
|
O9a -.1582 -.4481 -.2225 .0061 .0061 .0039 -.0001 .0021 -.0009 |
|
O10 .3973 .2124 .2517 .0041 .0060 .0055 -.0008 .0004 .0001 |
|
O10a -.3917 -.2089 -.2552 .0041 .0060 .0055 -.0008 .0004 .0001 |
|
O11 .4650 .1156 .0271 .0027 .0052 .0066 -.0004 .0013 -.0001 |
|
O11a -.4591 -.1192 -.0293 .0027 .0052 .0066 -.0004 .0013 -.0001 |
|
O12 .9290 .2607 .0262 .0064 .0038 .0064 .0003 .0038 .0010 |
|
O12a -.9304 -.2562 -.0351 .0064 .0038 .0064 .0003 .0038 .0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
|
Lottermoser W, Amthauer G |
| |
Physics and Chemistry of Minerals 18 (1991) 199-213 |
|
Fe, Ti ordering and octahedral distortions in acentric neptunite: |
|
temperature dependent X-ray and neutron structure refinements |
|
and Mossbauer Spectroscopy |
|
Sample: T = 293 K |
|
_database_code_amcsd 0007532 |
|
16.427 12.478 9.975 90 115.56 90 Cc |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .2669 .1965 .3140 .016 .0232 .019 -.0074 .0101 -.0070 |
|
Na2 -.2613 -.1992 -.3009 .014 .0214 .0156 -.0043 .0071 -.0051 |
|
K1 0 .42058 .25 .0111 .0366 .0171 .0005 .0051 .0010 |
|
Li1 .502 .4353 .256 .012 .017 .013 -.009 .009 -.008 |
|
Ti1 .3425 .32500 .1034 .0057 .0063 .0059 .0003 .0026 -.0001 |
|
Fe1 -.3376 -.31636 -.0961 .0070 .0100 .0081 .0031 .0034 .0012 |
|
Ti2 .0882 .05243 .1144 .0064 .0077 .0056 -.0008 .0034 -.0005 |
|
Fe2 -.0877 -.06111 -.1118 .0072 .0095 .0083 -.0001 .0038 -.0012 |
|
Si1 .1469 .40781 .0616 .0047 .0063 .0048 -.0007 .0018 -.0006 |
|
Sia -.1436 -.40499 -.0588 .0059 .0059 .0058 .0003 .0032 .0005 |
|
Si2 .5248 .2258 .0853 .0055 .0063 .0071 -.0004 .0036 -.0006 |
|
Si2a -.5214 -.22887 -.0852 .0047 .0054 .0048 -.0004 .0016 -.0004 |
|
Si3 .7706 .4729 .1096 .0061 .0067 .0054 .0002 .0031 .0009 |
|
Si3a -.7698 -.47541 -.1087 .0051 .0064 .0055 .00 .0021 .0002 |
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Si4 .8954 .15005 .0797 .0053 .0066 .0056 -.0001 .0029 .0006 |
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Si4a -.8942 -.14857 -.0836 .0070 .0049 .0057 .0008 .0035 -.00 |
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O1 .9575 .0506 .0717 .0075 .0074 .0092 -.00 .0043 -.0006 |
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O1a -.9494 -.0445 -.0717 .0075 .0074 .0092 -.00 .0042 -.0006 |
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O2 .4553 .3241 .0719 .0072 .0070 .0090 .0014 .0043 .0007 |
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O2a -.4563 -.3296 -.0668 .0072 .0070 .0090 .0014 .0043 .0007 |
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O3 .1084 .1677 .2583 .0130 .0105 .0078 -.0022 .0064 -.0008 |
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O3a -.1099 -.1695 -.2671 .0130 .0105 .0078 -.0008 .0064 -.0008 |
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O4 .3708 .4303 .2240 .010 .010 .009 -.0012 .0047 -.0029 |
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O4a -.3753 -.4493 -.2580 .013 .010 .011 .0009 .0070 -.0021 |
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O5 .2058 .0740 .0961 .0079 .0084 .0090 .0018 .0045 .0009 |
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O5a -.2090 -.0792 -.0901 .0079 .0084 .0090 .0018 .0045 .0009 |
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O6 .7133 .3642 .0386 .0075 .0083 .0109 -.0001 .0028 -.0002 |
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O6a -.7092 -.3676 -.0494 .0075 .0083 .0108 -.0001 .0028 -.0002 |
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O7 .2138 .3098 .0777 .0077 .0074 .0089 .0012 .0042 -.0006 |
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O7a -.2050 -.3031 -.0659 .0077 .0074 .0089 .0012 .0042 -.0006 |
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O8 .8328 .4933 .0223 .0100 .0088 .0109 .0010 .0073 .0023 |
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O8a -.8325 -.4893 -.0198 .0100 .0088 .0109 .0010 .0073 .0023 |
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O9 .1586 .4514 .2226 .0099 .0129 .0057 .0001 .0029 -.0022 |
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O9a -.1595 -.4477 -.2217 .0099 .0129 .0057 .0001 .0029 -.0022 |
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O10 .3969 .2128 .2507 .0082 .0099 .0079 -.0005 .0013 .0013 |
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O10a -.3940 -.2090 -.2567 .0082 .0099 .0079 -.0005 .0013 .0013 |
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O11 .4643 .1161 .0258 .0060 .0083 .0110 -.0008 .0024 -.0013 |
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O11a -.4597 -.1200 -.0275 .0060 .0083 .0110 -.0008 .0024 -.0013 |
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O12 .9272 .2600 .0248 .0116 .0067 .0107 -.0004 .0075 .0010 |
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O12a -.9305 -.2554 -.0338 .0116 .0067 .0107 -.0004 .0075 .0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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Neptunite |
|
Kunz M, Armbruster T, Lager G A, Schultz A J, Goyette R J, |
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Lottermoser W, Amthauer G |
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Physics and Chemistry of Minerals 18 (1991) 199-213 |
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Fe, Ti ordering and octahedral distortions in acentric neptunite: |
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temperature dependent X-ray and neutron structure refinements |
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and Mossbauer Spectroscopy |
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Sample: T = 493 K |
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_database_code_amcsd 0007533 |
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16.426 12.532 9.995 90 115.51 90 Cc |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 .2658 .1956 .3146 .034 .044 .034 -.016 .017 -.015 |
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Na2 -.2628 -.1983 -.3034 .026 .041 .032 -.008 .014 -.008 |
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K1 0 .4188 .25 .0218 .072 .0301 .0 .0086 .0 |
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Li1 .500 .4366 .260 .017 .023 .019 -.009 .011 -.007 |
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Ti1 .3416 .3248 .1027 .0106 .0143 .0115 -.0003 .0039 -.0003 |
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Fe1 -.3382 -.3160 -.0969 .0145 .0192 .0157 .0049 .0065 .0022 |
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Ti2 .0875 .0524 .1143 .0121 .0157 .105 -.0004 .0046 -.0007 |
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Fe2 -.0884 -.0613 -.1125 .0145 .0180 .0166 -.0006 .0078 -.0014 |
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Si1 .1457 .4072 .0603 .009 .015 .010 -.0007 .0023 -.0007 |
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Si1a -.1447 -.4046 -.0595 .013 .013 .012 -.0001 .0071 .0003 |
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Si2 .5239 .2258 .0842 .011 .014 .012 .0002 .0053 -.0003 |
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Si2a -.5219 -.2297 -.0856 .011 .011 .012 -.0003 .0032 -.0002 |
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Si3 .7698 .4733 .1087 .011 .015 .012 .0001 .0044 .0010 |
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Si3a -.7711 -.4764 -.1106 .012 .014 .011 .0005 .0041 .0008 |
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Si4 .8944 .1490 .0786 .014 .013 .013 .0003 .006 .0008 |
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Si4a -.8946 -.1479 -.0836 .012 .013 .011 .0001 .0048 -.0010 |
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O1 .9581 .0508 .073 .013 .015 .016 -.0007 .0064 -.0018 |
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O1a -.9488 -.0439 -.0697 .013 .015 .016 -.0007 .0064 -.0018 |
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O2 .4539 .3239 .0709 .012 .016 .018 .0021 .0075 .0011 |
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O2a -.4568 -.3295 -.0657 .012 .016 .018 .0021 .0075 .0011 |
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O3 .1069 .1687 .2584 .025 .021 .015 -.001 .010 -.0007 |
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O3a -.1104 -.1674 -.2686 .025 .021 .015 -.001 .010 -.0007 |
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O4 .3697 .4294 .2213 .018 .019 .016 -.003 .007 -.004 |
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O4a -.3758 -.4485 -.2583 .021 .022 .017 .0 .007 -.004 |
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O5 .2042 .0734 .0953 .013 .017 .018 .002 .0071 .0015 |
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O5a -.2098 -.0795 -.0914 .013 .017 .018 .002 .0071 .0015 |
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O6 .7129 .3671 .0362 .013 .015 .022 -.007 .0042 -.0001 |
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O6a -.7101 -.3682 -.0488 .013 .015 .022 -.0007 .0042 -.0001 |
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O7 .2142 .3097 .0774 .014 .014 .016 .001 .006 -.0002 |
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O7a -.2046 -.3037 -.0656 .014 .014 .016 .001 .006 -.0002 |
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O8 .8342 .4939 .025 .020 .018 .020 -.0005 .0131 .0033 |
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O8a -.8335 -.4910 -.0223 .020 .018 .020 -.0005 .0131 .0033 |
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O9 .1593 .4511 .221 .019 .024 .0119 -.002 .0054 -.0041 |
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O9a -.1606 -.4483 -.222 .019 .024 .0119 -.002 .0054 -.0041 |
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O10 .3964 .2147 .2516 .017 .019 .016 -.001 .0029 .0007 |
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O10a -.3957 -.2072 -.2559 .017 .019 .016 -.001 .0029 .0007 |
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O11 .4633 .1188 .022 .014 .016 .020 -.0036 .0051 -.0024 |
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O11a -.4600 -.1206 -.026 .014 .016 .020 -.0036 .0051 -.0024 |
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O12 .9256 .2588 .0235 .021 .014 .021 -.001 .014 .0003 |
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O12a -.9297 -.2534 -.0313 .021 .014 .021 -.001 .014 .0003 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Erythrosiderite |
|
Schultz A J, Carlin R L |
 |
Acta Crystallographica B51 (1995) 43-47 |
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Single-crystal pulsed neutron diffraction structure of the antiferromagnet |
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K2[FeCl5(H2O)] with and without applied pressure |
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Locality: synthetic |
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Sample: P = .1 MPa |
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Sample: T = 15 K |
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_database_code_amcsd 0010299 |
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13.452 9.631 7.003 90 90 90 Pnma |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .3538 .0023 .8540 .0089 .0079 .0097 .0004 -.0014 .0003 |
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Fe .1141 .25 .8061 .0062 .0043 .0061 0 .0010 0 |
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Cl1 .2186 .25 .0785 .0070 .0087 .0067 0 -.0014 0 |
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Cl2 .2525 .25 .6043 .0053 .0069 .0068 0 .0010 0 |
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Cl3 .0062 .25 .5326 .0068 .0077 .0082 0 -.0014 0 |
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Cl4 .10447 .00376 .8141 .0077 .0053 .0095 .0001 .0020 .0004 |
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O -.0088 .25 .9839 .0102 .0071 .0132 0 .0067 0 |
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H -.0350 .3314 .0441 .035 .017 .033 .003 .007 -.0076 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Erythrosiderite |
|
Schultz A J, Carlin R L |
|
Acta Crystallographica B51 (1995) 43-47 |
|
Single-crystal pulsed neutron diffraction structure of the antiferromagnet |
|
K2[FeCl5(H2O)] with and without applied pressure |
|
Locality: synthetic |
|
Sample: P = .14 GPa |
|
Sample: T = 15 K |
|
_database_code_amcsd 0010300 |
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13.391 9.648 6.942 90 90 90 Pnma |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .3544 .0025 .8517 .0071 .0083 .0087 -.0005 -.0010 .0015 |
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Fe .1150 .25 .8057 .0042 .0047 .0060 0 .0003 0 |
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Cl1 .2202 .25 .0785 .0064 .0091 .0059 0 -.0016 0 |
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Cl2 .2527 .25 .6021 .0043 .0083 .0058 0 .0012 0 |
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Cl3 .0057 .25 .5320 .0073 .0076 .0065 0 -.0006 0 |
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Cl4 .10489 .00392 .8145 .0080 .0056 .0081 .0000 .0021 .0003 |
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O -.0081 .25 .9857 .0097 .0076 .0108 0 .0048 0 |
|
H -.0356 .3311 .0452 .031 .019 .035 .006 .009 -.008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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