|
Ca2Al2O5 |
| |
Kahlenberg V, Fischer R X, Shaw C S J |
 |
American Mineralogist 85 (2000) 1061-1065 |
|
Rietveld analysis of dicalcium aluminate (Ca2Al2O5) - |
|
A new high pressure phase with the Brownmillerite type structure |
|
_database_code_amcsd 0002473 |
|
5.2281 14.4686 5.4004 90 90 90 I2mb |
|
atom x y z Biso |
|
Al1 1/2 1/2 1/2 .83 |
|
Al2 .4487 .25 .5733 .42 |
|
Ca .4937 .6079 .9770 .64 |
|
O1 .5223 .3570 .4432 .86 |
|
O2 .6100 .25 .8615 1.06 |
|
O3 .2590 .5090 .2560 .80 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca4Al6O13 |
| |
Kahlenberg V, Fischer R X, Shaw C S J |
|
American Mineralogist 85 (2000) 1492-1496 |
|
High-pressure Ca4Al6O13: An example of a calcium aluminate with three |
|
different types of coordination polyhedra for aluminum |
|
_database_code_amcsd 0002575 |
|
5.3002 17.7610 21.0887 90 90 90 Pcan |
|
atom x y z Uiso |
|
Al1 0 0 .5 .006 |
|
Al2 .9846 0 .25 .005 |
|
Al3 .5635 -.2034 .3754 .005 |
|
Al4 .0023 -.2834 .6248 .004 |
|
Al5 .0040 -.4904 .6252 .006 |
|
Al6 .8920 -.2070 .2573 .008 |
|
Al7 .8986 -.2068 .4927 .008 |
|
Ca1 .9933 .0983 .3750 .011 |
|
Ca2 .0095 -.0826 .3753 .005 |
|
Ca3 .4780 -.0871 .4943 .007 |
|
Ca4 .4707 -.0872 .2562 .007 |
|
O1 .7515 .0045 .4371 .006 |
|
O2 .8203 -.2245 .1760 .013 |
|
O3 .7383 .0055 .3118 .007 |
|
O4 .8277 -.2227 .5747 .012 |
|
O5 .2361 .0085 .3128 .005 |
|
O6 .0692 -.2867 .2829 .007 |
|
O7 .2484 .0096 .4382 .005 |
|
O8 .4698 -.1083 .3751 .007 |
|
O9 .5745 -.2123 .4676 .008 |
|
O10 .0044 -.1154 .2596 .006 |
|
O11 .0200 -.1160 .4905 .008 |
|
O12 .9957 -.3815 .6241 .015 |
|
O13 .8991 -.2099 .3759 .017 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca4Fe1.5Al17.67O32 |
| |
Kahlenberg V, Shaw C S J, Parise J B |
|
American Mineralogist 86 (2001) 1477-1482 |
|
Crystal structure analysis of synthetic Ca4Fe1.5Al17.67O32: A high pressure, |
|
spinel-related phase |
|
_database_code_amcsd 0002743 |
|
20.1847 20.1847 5.6203 90 90 90 I-42d |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .62758 .02238 .1603 .014 .0152 .0115 .0152 .0014 .0006 .0000 |
|
FeT1 .70346 .25 5/8 .520 .011 .0117 .0113 .0103 0 0 .0000 |
|
AlT1 .70346 .25 5/8 .480 .011 .0117 .0113 .0103 0 0 .0000 |
|
FeT2 1/2 0 3/4 .093 .011 .0108 .0108 .0112 0 0 0 |
|
AlT2 1/2 0 3/4 .907 .011 .0108 .0108 .0112 0 0 0 |
|
AlT3 .61548 .89541 .8716 .009 .0089 .0086 .0089 .0000 -.0006 .0005 |
|
AlM1 .64970 .17895 .1285 .009 .0092 .0089 .0083 .0007 -.0002 .0005 |
|
AlM2 3/4 .10496 3/8 .009 .0097 .0089 .0075 0 .0010 0 |
|
FeM3 .74450 .95239 .6261 .054 .010 .0107 .0105 .0087 -.0007 -.0005 .0003 |
|
AlM3 .74450 .95239 .6261 .946 .010 .0107 .0105 .0087 -.0007 -.0005 .0003 |
|
FeM4 3/4 .10201 7/8 .076 .010 .0104 .0108 .0087 0 .0002 0 |
|
AlM4 3/4 .10201 7/8 .924 .010 .0104 .0108 .0087 0 .0002 0 |
|
O1 .6860 .9427 .3682 .010 .0102 .0102 .0113 -.0005 -.0015 -.0001 |
|
O2 .7528 .0441 .6211 .010 .0105 .0099 .0096 .0004 -.0013 -.0008 |
|
O3 .6865 .9467 .8822 .010 .0112 .0104 .0102 -.0007 -.0011 .0004 |
|
O4 .6158 .8440 .1252 .011 .0123 .0114 .0100 -.0019 -.0000 -.0023 |
|
O5 .6105 .8482 .6098 .012 .0123 .0132 .0114 -.0028 .0005 -.0005 |
|
O6 .7555 .1716 .6279 .013 .0121 .0173 .0100 -.0045 .0018 -.0001 |
|
O7 .7480 .8505 .6021 .013 .0105 .0145 .0133 .0005 .0015 -.0031 |
|
O8 .5507 .9514 .9454 .016 .0136 .0136 .0204 .0017 -.0019 -.0020 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
 |
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1air, in air, P = 0.0001 GPa |
|
_database_code_amcsd 0008746 |
|
7.1366 12.3723 7.1749 90 120.330 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .14023 .10836 .07236 .531 .00373 .00069 .00380 -.00024 .00182 -.00013 |
|
Si2 .50676 .15804 .54067 .548 .00418 .00080 .00357 -.00009 .00210 -.00003 |
|
O1 0 0 0 .840 .0058 .00090 .0069 -.00108 .0031 -.00067 |
|
O2 .5 .11637 .75 .784 .0067 .00143 .0039 0 .0034 0 |
|
O3 .2663 .12316 .9402 .868 .0056 .00157 .0066 -.00057 .0042 -.00010 |
|
O4 .3110 .10382 .3280 .923 .0066 .00152 .0036 -.00068 .0013 -.00045 |
|
O5 .0173 .21194 .4789 .840 .0058 .00074 .0076 -.00004 .0033 .00015 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P0, in cell, P = 0.0001 GPa |
|
_database_code_amcsd 0008747 |
|
7.1366 12.3723 7.1749 90 120.330 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .14051 .10831 .07236 .40 .00290 .00056 .0030 -.00038 .00171 -.00025 |
|
Si2 .50679 .15828 .54093 .443 .00332 .00095 .0021 -.00012 .00174 -.00002 |
|
O1 0 0 0 .72 .0043 .0012 .0043 -.0009 .0017 -.0008 |
|
O2 .5 .1165 .75 .58 .0048 .0007 .0044 0 .0027 0 |
|
O3 .2662 .1233 .9411 .73 .0051 .0014 .0050 -.0003 .0034 -.0003 |
|
O4 .3110 .1039 .3275 .87 .0065 .0016 .0026 -.0005 .0009 -.00036 |
|
O5 .0175 .2124 .4787 .71 .0051 .0004 .0072 -.0002 .0030 -.0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P8, P = 2.248 GPa |
|
_database_code_amcsd 0008748 |
|
7.0666 12.3049 7.1462 90 120.54 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13863 .10913 .07124 .48 .00331 .00095 .0025 -.00043 .00152 -.00029 |
|
Si2 .50784 .15750 .54297 .48 .00358 .00098 .0026 .00004 .00182 -.00002 |
|
O1 0 0 0 .81 .0058 .0005 .0063 -.0014 .0016 -.0009 |
|
O2 .5 .1128 .75 .69 .0053 .0011 .0038 0 .0022 0 |
|
O3 .2599 .1266 .9349 .71 .0048 .0009 .0063 -.0007 .0032 -.0005 |
|
O4 .3142 .1023 .3265 .78 .0059 .0011 .0036 -.0005 .0011 -.0010 |
|
O5 .0226 .2117 .4749 .70 .0053 .0004 .0070 .0000 .0030 .0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P4, P = 2.84 GPa |
|
_database_code_amcsd 0008749 |
|
7.0500 12.2907 7.1386 90 120.587 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13849 .10936 .07116 .39 .0032 .00061 .0028 -.00029 .0020 -.00022 |
|
Si2 .50819 .15731 .54319 .40 .0035 .00072 .0026 -.00002 .0022 -.00004 |
|
O1 0 0 0 .68 .005 .0007 .0052 -.0007 .0019 -.0004 |
|
O2 .5 .1117 .75 .71 .007 .0010 .0046 0 .0044 0 |
|
O3 .2575 .12731 .9322 .61 .0015 .0017 .0042 -.00027 .0016 -.0001 |
|
O4 .3158 .10222 .3264 .73 .0048 .0013 .0031 -.00044 .0010 -.0006 |
|
O5 .0236 .21242 .4743 .64 .0050 .0006 .0066 -.00019 .0039 .00036 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P3, P = 3.763 GPa |
|
_database_code_amcsd 0008750 |
|
7.0203 12.2615 7.1260 90 120.670 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13760 .10979 .07067 .46 .00354 .00082 .0027 -.00025 .00177 -.00014 |
|
Si2 .50850 .15724 .54405 .42 .00351 .00060 .0028 -.00022 .00171 -.00011 |
|
O1 0 0 0 .77 .0054 .0007 .0061 -.0009 .0021 0 |
|
O2 .5 .1108 .75 .61 .0056 .0012 .0032 0 .0033 0 |
|
O3 .2558 .12881 .9309 .71 .0052 .0011 .0050 .0000 .0030 .0001 |
|
O4 .3174 .1011 .3262 .73 .0060 .0009 .0038 -.0003 .0011 -.0007 |
|
O5 .0253 .2120 .4721 .67 .0049 .0004 .0072 -.0003 .0032 .0001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P2, P = 4.45 GPa |
|
_database_code_amcsd 0008751 |
|
7.0035 12.2462 7.1178 90 120.708 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13737 .11000 .07059 .39 .0033 .00064 .0026 -.00024 .0018 -.00019 |
|
Si2 .50834 .15720 .54402 .42 .0042 .00079 .0019 .00009 .0021 .00001 |
|
O1 0 0 0 .70 .007 .0006 .0059 -.0006 .0037 -.0001 |
|
O2 .5 .1098 .75 .53 .005 .0012 .0022 0 .0022 0 |
|
O3 .2538 .12928 .9293 .70 .0042 .0015 .0054 -.0003 .0033 -.0001 |
|
O4 .3180 .10101 .3254 .73 .0046 .0015 .0032 -.00029 .0011 -.0003 |
|
O5 .0259 .21265 .4715 .68 .0054 .0008 .0063 .00009 .0037 .0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P3, P = 5.01 GPa |
|
_database_code_amcsd 0008752 |
|
6.9862 12.2311 7.1101 90 120.746 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13687 .11026 .07002 .370 .0029 .00064 .0023 -.00025 .0015 -.00027 |
|
Si2 .50836 .15706 .54447 .405 .0037 .00078 .0020 -.00005 .0018 -.00008 |
|
O1 0 0 0 .67 .007 .0003 .0062 -.0002 .0040 .0001 |
|
O2 .5 .1093 .75 .56 .005 .0013 .0026 0 .0031 0 |
|
O3 .2523 .13006 .9278 .72 .0068 .00115 .0052 -.00051 .0045 -.0002 |
|
O4 .3189 .10058 .3252 .81 .0069 .00136 .0036 -.0003 .0022 -.00043 |
|
O5 .0267 .21270 .4707 .68 .0047 .0009 .0068 .00007 .0040 .00042 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P12, P = 6.16 GPa |
|
_database_code_amcsd 0008753 |
|
6.9520 12.1986 7.0942 90 120.820 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13588 .11051 .06934 .53 .00362 .00088 .0038 -.00021 .00195 -.00026 |
|
Si2 .50905 .15687 .54548 .52 .00402 .00092 .0032 -.00010 .00193 -.00008 |
|
O1 0 0 0 .88 .0065 .0009 .0076 -.0008 .0034 -.0004 |
|
O2 .5 .1074 .75 .78 .0072 .0014 .0035 0 .0030 0 |
|
O3 .2499 .1314 .9245 .75 .0049 .0015 .0054 -.0004 .0033 -.0002 |
|
O4 .3205 .1006 .3247 .86 .0068 .0014 .0041 -.0004 .0020 -.0004 |
|
O5 .0291 .2117 .4706 .73 .0059 .0009 .0065 -.0002 .0038 .0000 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P5, P = 6.509 GPa |
|
_database_code_amcsd 0008754 |
|
6.9450 12.1909 7.0912 90 120.850 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13572 .11079 .06913 .43 .00347 .00076 .0028 -.00023 .00195 -.00018 |
|
Si2 .50923 .15689 .54560 .44 .00328 .00084 .0028 -.00022 .00178 -.00019 |
|
O1 0 0 0 .74 .0069 .0004 .0055 -.0007 .0022 -.0001 |
|
O2 .5 .1076 .75 .66 .0064 .0013 .0030 0 .0031 0 |
|
O3 .2495 .1314 .9242 .70 .0048 .0016 .0042 -.0002 .0032 .0001 |
|
O4 .3207 .1005 .3253 .76 .0061 .0011 .0037 .0001 .0015 -.0004 |
|
O5 .0298 .2121 .4693 .66 .0050 .0006 .0061 -.0004 .0030 -.0002 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X1P7, P = 7.814 GPa |
|
_database_code_amcsd 0008755 |
|
6.9126 12.1610 7.0746 90 120.910 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .13505 .11103 .06876 .45 .00356 .00074 .0031 -.00027 .00195 -.00027 |
|
Si2 .50932 .15664 .54624 .43 .00366 .00064 .0031 -.00015 .00205 -.00018 |
|
O1 0 0 0 .83 .0059 .0014 .0046 -.0008 .0019 -.0003 |
|
O2 .5 .1062 .75 .59 .0061 .0006 .0050 0 .0038 0 |
|
O3 .2470 .1328 .9217 .74 .0047 .0021 .0034 .0001 .0031 .0000 |
|
O4 .3218 .1000 .3239 .77 .0062 .0015 .0028 -.0002 .0015 -.0005 |
|
O5 .0318 .2125 .4692 .71 .0055 .0010 .0058 -.0001 .0035 -.0001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Coesite |
|
Angel R J, Shaw C S J, Gibbs G V |
| |
Physics and Chemistry of Minerals 30 (2003) 167-176 |
|
Compression mechanisms of coesite |
|
Sample: X4P1, P = 8.68 GPa |
|
_database_code_amcsd 0008756 |
|
6.8886 12.1377 7.0625 90 120.962 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si1 .1347 .11137 .06850 .37 .0035 .00054 .0026 -.00010 .0019 -.00012 |
|
Si2 .5092 .15646 .54632 .42 .0046 .00065 .0025 -.00006 .0024 -.00005 |
|
O1 0 0 0 .87 .013 .0000 .0062 -.0001 .0057 .0002 |
|
O2 .5 .1047 .75 .66 .010 .0007 .0040 0 .0054 0 |
|
O3 .2450 .1333 .9198 .64 .0037 .0017 .0037 -.0001 .0026 -.0002 |
|
O4 .3228 .09946 .3239 .75 .0066 .0011 .0046 -.0004 .0028 -.0005 |
|
O5 .0332 .21241 .4689 .63 .0057 .0006 .0066 .0001 .0044 .0001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
