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Zimbabweite |
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Duesler E N, Chakoumakos B C, Foord E E |
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American Mineralogist 73 (1988) 1186-1190 |
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Zimbabweite, Na(Pb,Na,K)2As4(Ta,Nb,Ti)4O18, an arsenite-tantalate with a |
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novel corner-linked octahedral sheet |
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_database_code_amcsd 0001200 |
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12.245 15.287 8.684 90 90 90 *Ccmb |
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.25 .25 0 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ta1 .81379 .37712 .30173 .75 .0105 .0102 .0092 .0003 .0003 .0006 |
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Nb1 .81379 .37712 .30173 .125 .0105 .0102 .0092 .0003 .0003 .0006 |
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Ti1 .81379 .37712 .30173 .125 .0105 .0102 .0092 .0003 .0003 .0006 |
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Pb2 .4504 .25 .8793 .5 .0137 .0224 .0245 0 0 .0076 |
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K2 .4504 .25 .8793 .25 .0137 .0224 .0245 0 0 .0076 |
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Na2 .4504 .25 .8793 .25 .0137 .0224 .0245 0 0 .0076 |
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Na3 .75 .25 0 .0024 .0029 .0047 0 0 .0015 |
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As .5855 .42180 .0686 .0118 .0139 .0138 .0004 .0001 .0003 |
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O1 .6669 .3660 .205 .0028 .0021 .0010 .0002 .0000 .0005 |
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O2 .1188 .3535 .586 .0017 .0032 .0010 .0000 -.0001 .0001 |
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O3 .9639 .3642 .386 .0022 .0015 .0020 .0002 -.0001 .0004 |
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O4 .805 .25 .326 .0020 .0012 .0028 0 0 .0000 |
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O5 .826 .5 .25 .0015 .0030 .0013 0 .0001 0 |
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O6 .75 .395 .5 .0022 .0021 .0003 0 0 -.0001 |
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View JMOL 3-D Structure
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Hydroxylclinohumite |
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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 |
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Temperature-dependent single-crystal neutron diffraction study of natural |
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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)
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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 |
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Temperature-dependent single-crystal neutron diffraction study of natural |
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chondrodite and clinohumite |
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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)
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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 |
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Temperature-dependent single-crystal neutron diffraction study of natural |
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chondrodite and clinohumite |
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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)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Clinohumite |
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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 |
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Temperature-dependent single-crystal neutron diffraction study of natural |
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chondrodite and clinohumite |
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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
|
| |
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Clinohumite |
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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 |
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chondrodite and clinohumite |
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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)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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Clinohumite |
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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 = 20 K |
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_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 |
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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
|
| |
|
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 |
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_database_code_amcsd 0002666 |
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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 |
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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
|
| |
|
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 |
|
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 |
|
|
| 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 |
|
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 |
|
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 |
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American Mineralogist 88 (2003) 195-210 |
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The amblygonite (LiAlPO4F) - montebrasite (LiAlPO4OH) solid solution: |
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A combined powder and single-crystal neutron diffraction and solid-state Li MAS, CP MAS, |
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and REDOR NMR study |
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Sample: from Chursdorf, near Penig, Saxony, Germany at T = 20 K |
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_database_code_amcsd 0002970 |
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6.678 7.717 6.931 90.59 117.65 91.08 C-1 |
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atom x y z occ Uiso |
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P -.0154 .3404 .2568 .0075 |
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Al1 0 0 0 .0097 |
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Al2 0 0 1/2 .0065 |
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O1 -.3160 .0163 -.1479 .0091 |
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O2 .2987 .0610 .5867 .0091 |
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O3 .0999 -.2223 -.3845 .0087 |
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O4 .0235 .2326 .0915 .0096 |
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O .0236 .0836 -.2390 .23 .0102 |
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F .0236 .0836 -.2390 .05 .0102 |
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H .197 .140 .838 .23 .020 |
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Li1 .043 -.3231 .253 .64 .017 |
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Li2 .069 -.325 .307 .36 .010 |
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Hydrate - propane |
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Rawn C J, Rondinone A J, Chakoumakos B C, Circone S, Stern L A, Kirby S H, Ishii Y |
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Canadian Journal of Physics 81 (2003) 431-438 |
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Neutron powder diffraction studies as a function of temperature of structure II |
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hydrate formed from propane |
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Sample: T = 12 K, C3H8*17D20 |
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_database_code_amcsd 0012175 |
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17.092 17.092 17.092 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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C10 .4182 .3313 .4203 .042 .0281 |
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C11 .3927 .4014 .3740 .042 .0281 |
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C12 .3181 .3922 .3307 .042 .0281 |
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H13 .470 .339 .452 .042 .0281 |
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H14 .367 .319 .462 .042 .0281 |
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H15 .419 .281 .381 .042 .0281 |
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H16 .389 .453 .413 .042 .0281 |
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H17 .440 .415 .332 .042 .0281 |
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H18 .271 .379 .373 .042 .0281 |
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H19 .323 .342 .291 .042 .0281 |
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H20 .303 .445 .297 .042 .0281 |
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O1 .1823 .1823 .3693 .0152 |
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O2 .2187 .2187 .2187 .0152 |
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O3 .125 .125 .125 .0152 |
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D4 -.0163 -.021 .149 .5 .042 |
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D5 .1453 .1453 .369 .5 .042 |
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D6 .192 .192 .316 .5 .042 |
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D7 .208 .208 .270 .5 .042 |
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D8 .160 .160 .160 .5 .042 |
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D9 .183 .183 .183 .5 .042 |
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 7 K, host lattice |
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Note: y(D7) corrected |
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_database_code_amcsd 0013155 |
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17.103 17.103 17.103 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0172 |
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O2 .2196 .2196 .2196 .0172 |
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O3 .1822 .1822 .3719 .0172 |
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D4 .1838 .1838 .1838 .5 .0148 |
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D5 .1618 .1618 .1618 .5 .0148 |
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D6 .2046 .2046 .2700 .5 .0148 |
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D7 .1969 .1969 .3133 .5 .0148 |
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D8 .1414 .1414 .3676 .5 .0148 |
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D9 -.1647 -.0210 .1483 .5 .0148 |
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 75 K, host lattice |
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_database_code_amcsd 0013156 |
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17.109 17.109 17.109 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0152 |
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O2 .2187 .2187 .2187 .0152 |
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O3 .1821 .1821 .3720 .0152 |
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D4 .1859 .1859 .1859 .5 .0157 |
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D5 .1608 .1608 .1608 .5 .0157 |
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D6 .2051 .2051 .2689 .5 .0157 |
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D7 .1946 .1946 .3126 .5 .0157 |
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D8 .1421 .1421 .3687 .5 .0157 |
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D9 -.1624 -.0230 .1471 .5 .0157 |
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 140 K, host lattice |
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_database_code_amcsd 0013157 |
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17.150 17.150 17.150 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0232 |
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O2 .2186 .2186 .2186 .0232 |
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O3 .1798 .1798 .3713 .0232 |
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D4 .1862 .1862 .1862 .5 .0179 |
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D5 .1622 .1622 .1622 .5 .0179 |
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D6 .2069 .2069 .2690 .5 .0179 |
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D7 .1963 .1963 .3104 .5 .0179 |
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D8 .1417 .1417 .3702 .5 .0179 |
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D9 -.1685 -.0197 .1417 .5 .0179 |
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 205 K, host lattice |
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_database_code_amcsd 0013158 |
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17.198 17.198 17.198 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0303 |
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O2 .2207 .2207 .2207 .0303 |
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O3 .1817 .1817 .3734 .0303 |
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D4 .1862 .1862 .1862 .5 .0274 |
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D5 .1589 .1589 .1589 .5 .0274 |
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D6 .2041 .2041 .2718 .5 .0274 |
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D7 .1971 .1971 .3168 .5 .0274 |
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D8 .1424 .1424 .3669 .5 .0274 |
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D9 -.1677 -.0223 .1454 .5 .0274 |
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: T = 265 K, host lattice |
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_database_code_amcsd 0013159 |
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17.262 17.262 17.262 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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O1 .125 .125 .125 .0404 |
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O2 .2213 .2213 .2213 .0404 |
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O3 .1795 .1795 .3732 .0404 |
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D4 .1873 .1873 .1873 .5 .0348 |
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D5 .1579 .1579 .1579 .5 .0348 |
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D6 .2047 .2047 .2741 .5 .0348 |
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D7 .1982 .1982 .3229 .5 .0348 |
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D8 .1425 .1425 .3626 .5 .0348 |
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D9 -.1710 -.0233 .1465 .5 .0348 |
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| Download AMC data (View Text File)
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Hydrate - tetrahydrofuran |
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Jones C Y, Marshall S L, Chakoumakos B C, Rawn C J, Ishii Y |
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Journal of Physical Chemistry B107 (2003) 6026-6031 |
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Structure and thermal expansivity of tetrahydrofuran deuterate determined by |
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neutron powder diffraction |
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Sample: cell T = 7 K, positions T = 5 K, guest molecule |
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Note: occupancies of C11 and H14 switched to reproduce reported formula |
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_database_code_amcsd 0013160 |
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17.103 17.103 17.103 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ |
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C11 .4315 .375 .4036 1/12 |
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C12 .3681 .375 .4379 1/12 |
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H13 .4814 .4348 .4289 1/12 |
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H14 .4814 .3210 .4289 1/6 |
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H15 .3633 .3686 .4949 1/12 |
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H16 .3681 .4393 .4379 1/12 |
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O10 .4198 .375 .3302 1/12 |
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Wesselsite |
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Chakoumakos B C, Fernandez-Baca J A, Boatner L A |
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Journal of Solid State Chemistry 103 (1993) 105-113 |
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Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba) |
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by Rietveld analysis of neutron powder diffraction data |
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Note: gillespite structure |
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Locality: synthetic |
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_database_code_amcsd 0013766 |
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7.3707 7.3707 15.5904 90 90 90 *P4/ncc |
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.25 -.25 0 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sr .25 .75 0 .009 .007 .007 .011 0 0 0 |
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Cu .25 .25 .0883 .006 .0045 .0045 .010 0 0 0 |
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Si .5088 .9308 .1511 .006 .003 .004 .012 .000 .003 .000 |
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O1 .4664 .9664 .25 .020 .027 .027 .006 -.004 .011 - .011 |
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O2 .7137 .0008 .1311 .011 .0025 .013 .017 -.0029 .0011 .0054 |
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O3 .3667 .0169 .0865 .012 .0078 .0043 .025 .0023 -.008 -.003 |
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Effenbergerite |
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Chakoumakos B C, Fernandez-Baca J A, Boatner L A |
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Journal of Solid State Chemistry 103 (1993) 105-113 |
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Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba) |
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by Rietveld analysis of neutron powder diffraction data |
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Note: gillespite structure |
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Locality: synthetic |
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_database_code_amcsd 0013767 |
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7.4409 7.4409 16.1367 90 90 90 *P4/ncc |
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.25 -.25 0 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .25 .75 0 .008 .010 .010 .005 0 0 0 |
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Cu .25 .25 .0946 .007 .005 .005 .010 0 0 0 |
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Si .5186 .9389 .1549 .007 .006 .008 .008 .000 .002 .001 |
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O1 .4742 .9742 .25 .027 .036 .036 .010 -.007 .013 -.013 |
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O2 .7242 .9988 .1367 .012 .000 .018 .018 -.0022 -.0007 .008 |
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O3 .3872 .0316 .0902 .014 .012 .005 .026 .0059 -.012 -.003 |
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| Download AMC data (View Text File)
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Cuprorivaite |
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Chakoumakos B C, Fernandez-Baca J A, Boatner L A |
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Journal of Solid State Chemistry 103 (1993) 105-113 |
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Refinement of the structures of the layer silicates MCuSi4O10 (M=Ca,Sr,Ba) |
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by Rietveld analysis of neutron powder diffraction data |
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Note: gillespite structure |
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Locality: synthetic |
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_database_code_amcsd 0013768 |
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7.3017 7.3017 15.1303 90 90 90 *P4/ncc |
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.25 -.25 0 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .25 .75 0 .009 .003 .003 .023 0 0 0 |
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Cu .25 .25 .0819 .005 .0055 .0055 .006 0 0 0 |
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Si .5036 .9267 .1475 .005 .004 .005 .006 -.0002 -.001 .0002 |
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O1 .4608 .9608 .25 .019 .028 .028 .001 -.004 .0044 -.0044 |
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O2 .7076 .0025 .1268 .010 .0002 .0127 .017 -.0019 .0016 .0043 |
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O3 .3533 .0068 .0821 .009 .0059 .0058 .015 .0031 -.0040 .000 |
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| Download AMC data (View Text File)
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Wakefieldite-(Ce) |
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Chakoumakos B C, Abraham M M, Boatner L A |
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Journal of Solid State Chemistry 109 (1994) 197-202 |
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Crystal structure refinements of zircon-type |
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MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu) |
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Locality: synthetic |
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_database_code_amcsd 0013801 |
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7.4004 7.4004 6.4972 90 90 90 *I4_1/amd |
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0 -.25 .125 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce 0 .75 .125 .0041 .0078 .0078 -.0031 0 0 0 |
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V 0 .25 .375 .0050 |
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O 0 .4279 .2067 .0097 .0194 .0079 .0015 0 0 .0007 |
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Wakefieldite-(Y) |
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Chakoumakos B C, Abraham M M, Boatner L A |
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Journal of Solid State Chemistry 109 (1994) 197-202 |
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Crystal structure refinements of zircon-type |
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MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu) |
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Locality: synthetic |
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_database_code_amcsd 0013802 |
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7.1183 7.1183 6.2893 90 90 90 *I4_1/amd |
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0 -.25 .125 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Y 0 .75 .125 .0040 .0041 .0041 .0037 0 0 0 |
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V 0 .25 .375 .005 |
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O 0 .4342 .2008 .0073 .0131 .0041 .0047 0 0 .0014 |
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| Download AMC data (View Text File)
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Wakefieldite-(Nd) |
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Chakoumakos B C, Abraham M M, Boatner L A |
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Journal of Solid State Chemistry 109 (1994) 197-202 |
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Crystal structure refinements of zircon-type |
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MVO4 (M = Sc, Y, Ce, Pr, Nd, Tb, Ho, Er, Tm, Yb, Lu) |
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Locality: synthetic |
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_database_code_amcsd 0013801 |
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7.3308 7.3308 6.4356 90 90 90 *I4_1/amd |
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0 -.25 .125 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ce 0 .75 .125 .0025 .0037 .0037 -.0001 0 0 0 |
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V 0 .25 .375 .0050 |
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O 0 .4295 .2050 .0091 .0156 .0059 .0056 0 0 .0006 |
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| Download AMC data (View Text File)
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Lithiophosphate |
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Wang B, Chakoumakos B C, Sales B C, Kwak B S, Bates J B |
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Journal of Solid State Chemistry 115 (1995) 313-323 |
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Synthesis, crystal structure, and ionic conductivity of a polycrystalline |
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lithium phosphorus oxynitride with the gamma-Li3PO4 structure |
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Locality: synthetic |
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Note: reported bond lengths inconsistent with reported structure |
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Note: this is the quenchable high-temperature form |
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_database_code_amcsd 0013842 |
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6.1153 10.469 4.9195 90 90 90 Pmnb |
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atom x y z occ Uiso |
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Li1 .496 .158 .313 .96 .017 |
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Li2 .75 .421 .196 .96 .017 |
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P .25 .4147 .3060 .015 |
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O1 .0401 .3429 .2167 .9325 .0133 |
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N1 .0401 .3429 .2167 .035 .0133 |
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O2 .25 .0519 .2786 .9325 .008 |
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N2 .25 .0519 .2786 .035 .008 |
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O3 .75 .0898 .1309 .9325 .016 |
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N3 .75 .0898 .1309 .035 .016 |
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| Download AMC data (View Text File)
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Lithiophosphate |
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Wang B, Chakoumakos B C, Sales B C, Kwak B S, Bates J B |
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Journal of Solid State Chemistry 115 (1995) 313-323 |
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Synthesis, crystal structure, and ionic conductivity of a polycrystalline |
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lithium phosphorus oxynitride with the gamma-Li3PO4 structure |
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Locality: synthetic |
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Note: this is the quenchable high-temperature form |
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_database_code_amcsd 0013843 |
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6.1113 10.4612 4.9208 90 90 90 Pmnb |
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atom x y z Uiso |
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Li1 .5016 .1627 .3008 .0109 |
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Li2 .75 .4246 .2045 .0110 |
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P .25 .4115 .3079 .0039 |
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O1 .0441 .3418 .2054 .0060 |
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O2 .25 .0503 .2928 .0068 |
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O3 .75 .0896 .1223 .0056 |
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|
| Download AMC data (View Text File)
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