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Lopezite |
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Weakley T J R, Ylvisaker E R, Yager R J, Stephens J E, Wiegel R D, Mengis M, |
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Wu P, Photinos P, Abrahams S C |
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Acta Crystallographica B60 (2004) 705-715 |
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Phase transitions in K2Cr3O7 and structural redetermination of phase II |
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Locality: synthetic |
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Sample: Crystal 1 |
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7.3807 7.4593 13.3910 96.205 98.033 90.914 P-1 |
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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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Cr1 .59179 .76891 .60724 .0190 .0207 .0186 .00273 .00384 .00238 |
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Cr2 .79289 .80674 .41375 .0181 .0203 .0188 .00215 .00358 .00476 |
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Cr3 .81711 .42584 .11354 .0192 .0183 .0185 -.00111 .00035 .00206 |
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Cr4 .81344 .15250 -.08323 .0171 .0182 .0197 .00068 .00301 .00111 |
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K1 .10341 .66917 .64038 .0375 .0315 .0237 -.0073 .0020 .0055 |
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K2 .25001 .76710 .34950 .0327 .0273 .0290 -.0025 .0094 .00208 |
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K3 .66252 -.08518 .15847 .0236 .0243 .0261 -.00002 .00360 .0090 |
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K4 .69509 .65240 -.13583 .0373 .0302 .0278 .0102 .0035 .0023 |
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O1 .7201 .6124 .64937 .0328 .0319 .0380 .0093 -.0001 .0100 |
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O2 .5550 .9102 .70198 .0434 .0336 .0294 .0031 .0162 -.0029 |
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O3 .4024 .6849 .54525 .0264 .0461 .0338 -.0043 -.0020 .0044 |
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O4 .7076 .8937 .52700 .0381 .0248 .0294 .0010 .0168 .0027 |
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O5 .9595 .6749 .44295 .0272 .0328 .0274 .0107 .0032 .0068 |
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O6 .8687 .9709 .36065 .0423 .0280 .0324 -.0014 .0109 .0117 |
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O7 .6345 .6952 .33667 .0273 .0438 .0344 -.0053 -.0018 -.0003 |
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O8 .6891 .2927 .16402 .0302 .0290 .0336 -.0070 .0084 .0045 |
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O9 .9757 .5181 .19989 .0301 .0366 .0220 -.0105 .0000 -.0010 |
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O10 .6948 .5751 .06114 .0407 .0317 .0310 .0140 .0024 .0053 |
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O11 .9299 .2957 .02274 .0195 .0269 .0254 .0000 .0004 -.0026 |
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O12 .6919 -.0006 -.04330 .0368 .0245 .0278 -.0078 .0055 .0046 |
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O13 .9600 .0608 -.14886 .0290 .0431 .0396 .0067 .0123 -.0068 |
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O14 .6770 .2738 -.15168 .0269 .0249 .0286 .0022 -.0016 .0065 |
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Lopezite |
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Weakley T J R, Ylvisaker E R, Yager R J, Stephens J E, Wiegel R D, Mengis M, |
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Wu P, Photinos P, Abrahams S C |
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Acta Crystallographica B60 (2004) 705-715 |
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Phase transitions in K2Cr3O7 and structural redetermination of phase II |
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Locality: synthetic |
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Sample: Crystal 2 |
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7.3837 7.4622 13.3949 96.204 98.046 90.943 P-1 |
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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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Cr1 .59177 .76886 .60724 .0186 .0208 .0189 .0025 .0038 .0025 |
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Cr2 .79290 .80680 .41370 .0179 .0206 .0188 .0021 .0039 .0048 |
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Cr3 .81703 .42577 .11362 .0187 .0184 .0188 -.0013 .0003 .0019 |
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Cr4 .81338 .15247 -.08318 .0167 .0183 .0200 .0003 .0030 .0010 |
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K1 .10346 .66920 .64034 .0371 .0311 .0243 -.0073 .0021 .0055 |
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K2 .25016 .76715 .34962 .0322 .0268 .0291 -.0030 .0099 .0020 |
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K3 .66245 -.08530 .15847 .0234 .0244 .0259 -.0003 .0036 .0008 |
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K4 .69492 .65228 -.13585 .0374 .0296 .0278 .0103 .0039 .0022 |
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O1 .7196 .6125 .6490 .0320 .0309 .0400 .0097 -.0003 .0100 |
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O2 .5547 .9100 .7017 .0420 .0346 .0304 .0037 .0152 -.0026 |
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O3 .4024 .6852 .5451 .0274 .0450 .0334 -.0046 -.0022 .0064 |
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O4 .7076 .8928 .52682 .0368 .0248 .0320 .0016 .0165 .0028 |
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O5 .9591 .6753 .44298 .0276 .0316 .0285 .0115 .0034 .0064 |
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O6 .8688 .9716 .3608 .0410 .0273 .0318 -.0026 .0097 .0098 |
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O7 .6344 .6951 .3365 .0287 .0430 .0331 -.0042 -.0020 .0007 |
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O8 .6890 .2929 .1638 .0298 .0291 .0320 -.0064 .0081 .0036 |
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O9 .9756 .5180 .20002 .0300 .0358 .0221 -.0102 .0000 -.0012 |
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O10 .6949 .5755 .0612 .0416 .0291 .0313 .0130 .0024 .0048 |
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O11 .9293 .2959 .02274 .0182 .0270 .0260 -.0010 -.0002 -.0014 |
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O12 .6919 -.0003 -.04335 .0360 .0245 .0276 -.0072 .0047 .0036 |
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O13 .9604 .0612 -.1486 .0291 .0411 .0390 .0070 .0130 -.0064 |
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O14 .6774 .2736 -.15180 .0263 .0250 .0300 .0020 -.0017 .0047 |
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Ludlamite |
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Abrahams S C, Bernstein J L |
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Journal of Chemical Physics 44 (1966) 2223-2229 |
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Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K |
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Sample: T = 298 K |
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10.541 4.646 9.324 90 100.430 90 P2_1/a |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Fe1 0 0 0 .00164 .00875 .00193 0 .00037 0 |
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Fe2 .17324 .06801 .32881 .00146 .00959 .00225 .00032 .00040 .00015 |
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P .45353 .96908 .23790 .00118 .00713 .00181 .00013 .00036 -.00004 |
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O1 .0345 .7847 .1976 .0021 .0102 .0026 -.0008 .0005 .0007 |
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O2 .4087 .1565 .1007 .0017 .0102 .0025 -.0002 .0005 .0009 |
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O3 .3326 .8543 .2907 .0017 .0090 .0030 -.0003 .0009 .0006 |
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O4 .0357 .3518 .3588 .0019 .0114 .0024 .0010 .0003 .0008 |
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O5 .1708 .2422 .1019 .0016 .0119 .0034 .0003 .0006 .0013 |
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O6 .3282 .3873 .4563 .0022 .0121 .0030 .0002 .0006 -.0004 |
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H1 .149 .414 .059 2.5 |
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H2 .244 .161 .094 2.5 |
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H3 .341 .567 .398 2.5 |
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H4 .377 .287 .453 2.5 |
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Ludlamite |
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Abrahams S C |
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Journal of Chemical Physics 44 (1966) 2230-2237 |
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Ferromagnetic and crystal structure of ludlamite, Fe3(PO4)2*4(H2O), at 4.2 K |
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Sample: T = 4.2 K |
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10.541 4.638 9.285 90 100.728 90 P2_1/a |
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atom x y z Biso |
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Fe1 0 0 0 .18 |
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Fe2 .1727 .0729 .3287 .26 |
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P .4524 .9724 .2372 .30 |
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O1 .0353 .7837 .2003 .64 |
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O2 .4086 .1544 .0989 .39 |
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O3 .3324 .8515 .2919 .33 |
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O4 .0344 .3551 .3596 .70 |
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O5 .1702 .2412 .0992 .39 |
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O6 .3265 .3846 .4539 .38 |
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H1 .1429 .4321 .0639 2.26 |
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H2 .2650 .2035 .0918 1.60 |
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H3 .3304 .5676 .3953 1.42 |
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H4 .4064 .2780 .4443 1.33 |
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Gallite |
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Abrahams S C, Bernstein J L |
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Journal of Chemical Physics 59 (1973) 5415-5420 |
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Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: |
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Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites |
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Locality: Synthetic sample |
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5.34741 5.34741 10.47429 90 90 90 I-42d |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu 0 0 0 1.42 .01179 .01179 .00306 0 0 0 |
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Ga 0 0 .5 .76 .00691 .00691 .00182 0 0 0 |
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S .25385 .25 .125 .83 .00097 .01680 .00178 0 0 .00035 |
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Roquesite |
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Abrahams S C, Bernstein J L |
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Journal of Chemical Physics 59 (1973) 5415-5420 |
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Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: |
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Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites |
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Note: Synthetic sample |
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5.52279 5.52279 11.13295 90 90 90 I-42d |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Cu 0 0 0 1.60 .01315 .01315 .00317 0 0 0 |
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In 0 0 .5 1.02 .00851 .00851 .00198 0 0 0 |
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S .22946 .25 .125 1.02 .00918 .00694 .00210 0 0 -.0019 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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