|
Hedenbergite |
 |
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: hd/6 |
|
_database_code_amcsd 0006815 |
|
9.8475 9.0277 5.2495 90 104.805 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .3004 .25 .06 .36 |
|
CaM2 0 .3004 .25 .94 .36 |
|
FeM1 0 .9073 .25 .47 |
|
SiT .2869 .0931 .2319 .28 |
|
O1 .1230 .0916 .1529 .86 |
|
O2 .3644 .2457 .3228 1.08 |
|
O3 .3463 .0210 .0020 1.17 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: hd/10 |
|
_database_code_amcsd 0006816 |
|
9.8472 9.0288 5.2466 90 104.789 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .3011 .25 .10 1.05 |
|
CaM2 0 .3011 .25 .90 1.05 |
|
FeM1 0 .9072 .25 1.09 |
|
SiT .2870 .0917 .2318 .68 |
|
O1 .1237 .0896 .1492 1.26 |
|
O2 .3666 .2434 .3234 1.41 |
|
O3 .3452 .0196 .9961 1.58 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae25/20 |
|
_database_code_amcsd 0006817 |
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9.7951 8.9698 5.2634 90 105.523 90 C2/c |
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atom x y z occ Biso |
|
NaM2 0 .2977 .25 .25 .66 |
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CaM2 0 .2977 .25 .75 .66 |
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FeM1 0 .9042 .25 .44 |
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SiT .2906 .0896 .2395 .39 |
|
O1 .1162 .0937 .1580 .58 |
|
O2 .3624 .2491 .3109 .77 |
|
O3 .3423 .0192 .9940 .65 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae40/20 |
|
_database_code_amcsd 0006818 |
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9.7598 8.9277 5.2748 90 106.041 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .2984 .25 .40 .49 |
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CaM2 0 .2984 .25 .60 .49 |
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FeM1 0 .9017 .25 .47 |
|
SiT .2883 .0885 .2350 .03 |
|
O1 .1194 .0856 .1480 1.02 |
|
O2 .3586 .2483 .3197 .92 |
|
O3 .3525 .0134 .0018 .15 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hedenbergite |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae50/20 |
|
_database_code_amcsd 0006819 |
|
9.7441 8.9103 5.2791 90 106.225 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .2984 .25 .50 .66 |
|
CaM2 0 .2984 .25 .50 .66 |
|
FeM1 0 .9011 .25 .44 |
|
SiT .2894 .0893 .2345 .39 |
|
O1 .1150 .0835 .1472 .58 |
|
O2 .3611 .2508 .3048 .77 |
|
O3 .3446 .0156 .9968 .65 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae50/20 |
|
_database_code_amcsd 0006820 |
|
9.7441 8.9103 5.2791 90 106.225 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .2984 .25 .50 .66 |
|
CaM2 0 .2984 .25 .50 .66 |
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FeM1 0 .9011 .25 .44 |
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SiT .2894 .0893 .2345 .39 |
|
O1 .1150 .0835 .1472 .58 |
|
O2 .3611 .2508 .3048 .77 |
|
O3 .3446 .0156 .9968 .65 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae60/1 |
|
_database_code_amcsd 0006821 |
|
9.7189 8.8818 5.2835 90 106.598 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .2982 .25 .60 .66 |
|
CaM2 0 .2982 .25 .40 .66 |
|
FeM1 0 .9013 .25 .44 |
|
SiT .2893 .0895 .2368 .39 |
|
O1 .1182 .0851 .1469 .58 |
|
O2 .3613 .2500 .3127 .77 |
|
O3 .3496 .0134 .0049 .65 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae75/20 |
|
_database_code_amcsd 0006822 |
|
9.6977 8.8519 5.2861 90 106.765 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .2975 .25 .75 .66 |
|
CaM2 0 .2975 .25 .25 .66 |
|
FeM1 0 .8998 .25 .44 |
|
SiT .2884 .0883 .2361 .39 |
|
O1 .1171 .0830 .1351 .58 |
|
O2 .3507 .2504 .3128 .77 |
|
O3 .3493 .0118 .0105 .65 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae90/13 |
|
_database_code_amcsd 0006823 |
|
9.6714 8.8152 5.2926 90 107.166 90 C2/c |
|
atom x y z occ Biso |
|
NaM2 0 .2994 .25 .90 .66 |
|
CaM2 0 .2994 .25 .10 .66 |
|
FeM1 0 .8992 .25 .44 |
|
SiT .2898 .0893 .2338 .39 |
|
O1 .1164 .0788 .1378 .58 |
|
O2 .3603 .2550 .3078 .77 |
|
O3 .3498 .0122 .0117 .65 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae100/12 |
|
_database_code_amcsd 0006824 |
|
9.6549 8.7947 5.2938 90 107.394 90 C2/c |
|
atom x y z Biso |
|
NaM2 0 .3003 .25 1.25 |
|
FeM1 0 .8987 .25 .52 |
|
SiT .2905 .0887 .2344 .29 |
|
O1 .1141 .0772 .1374 .77 |
|
O2 .3586 .2550 .2990 .81 |
|
O3 .3494 .0095 .0111 .52 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Aegirine |
|
Redhammer G J, Amthauer G, Lottermoser W, Treutmann W |
| |
European Journal of Mineralogy 12 (2000) 105-120 |
|
Synthesis and structural properties of clinopyroxenes of the |
|
hedenbergite CaFeSi2O6 - aegirine NaFeSi2O6 solid-solution series |
|
Sample: ae100/F3d |
|
_database_code_amcsd 0006825 |
|
9.6543 8.8070 5.2943 90 107.316 90 C2/c |
|
atom x y z Biso |
|
NaM2 0 .2983 .25 .43 |
|
FeM1 0 .8985 .25 .478 |
|
SiT .2905 .0889 .2324 .14 |
|
O1 .1118 .0772 .1378 1.19 |
|
O2 .3599 .2540 .3026 .59 |
|
O3 .3489 .0117 .0076 .34 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
LiFeSi2O6 |
| |
Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W, |
|
Amthauer G, Treutmann W, Koppelhuber-Bitschnau B |
| |
Physics and Chemistry of Minerals 28 (2001) 337-346 |
|
The crystal and magnetic structure of Li-aegirine LiFeSi2O6: |
|
a temperature-dependent study |
|
Sample: T = 100 K |
|
Pyroxene |
|
_database_code_amcsd 0008554 |
|
9.6223 8.6638 5.2655 90 109.95 90 P2_1/c |
|
atom x y z Uiso |
|
Li .2504 .0090 .2367 .0009 |
|
Fe .25022 .64788 .23528 .0006 |
|
SiA .04779 .33899 .2776 .0007 |
|
SiB .54862 .83874 .2527 .0007 |
|
O1A .8673 .3327 .1636 .0023 |
|
O1B .3674 .8347 .1351 .0022 |
|
O2A .1160 .5086 .3123 .0032 |
|
O2B .6215 .0032 .3537 .0033 |
|
O3A .1085 .2667 .5821 .0030 |
|
O3B .6050 .7232 .5120 .0028 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
LiFeSi2O6 |
| |
Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W, |
|
Amthauer G, Treutmann W, Koppelhuber-Bitschnau B |
| |
Physics and Chemistry of Minerals 28 (2001) 337-346 |
|
The crystal and magnetic structure of Li-aegirine LiFeSi2O6: |
|
a temperature-dependent study |
|
Sample: T = 200 K |
|
Pyroxene |
|
_database_code_amcsd 0008555 |
|
9.635 8.665 5.275 90 110.0 90 P2_1/c |
|
atom x y z Uiso |
|
Li .2505 .0097 .2395 .0072 |
|
Fe .25020 .64794 .23841 .0013 |
|
SiA .04739 .33888 .27481 .0013 |
|
SiB .54760 .83922 .25575 .0011 |
|
O1A .8668 .3331 .1602 .0025 |
|
O1B .3668 .8350 .1384 .0027 |
|
O2A .1158 .5087 .3145 .0047 |
|
O2B .6199 .0052 .3473 .0044 |
|
O3A .1080 .2637 .5775 .0042 |
|
O3B .6049 .7298 .5219 .0045 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
LiFeSi2O6 |
| |
Redhammer G J, Roth G, Paulus W, Andre G, Lottermoser W, |
|
Amthauer G, Treutmann W, Koppelhuber-Bitschnau B |
| |
Physics and Chemistry of Minerals 28 (2001) 337-346 |
|
The crystal and magnetic structure of Li-aegirine LiFeSi2O6: |
|
a temperature-dependent study |
|
Sample: T = 298 K |
|
Pyroxene |
|
_database_code_amcsd 0008556 |
|
9.684 8.661 5.292 90 110.12 90 C2/c |
|
atom x y z Uiso |
|
Li 0 .2624 .25 .0106 |
|
Fe 0 .89832 .25 .0029 |
|
Si .29616 .08948 .26580 .0012 |
|
O1 .1159 .0848 .1496 .0057 |
|
O2 .3665 .2585 .3255 .0092 |
|
O3 .3557 -.0011 .0549 .0098 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Lottermoser W, Steiner K, Grodzicki M, Jiang K, Scharfetter G, Bats J W, |
|
Redhammer G J, Treutmann W, Hosoya S, Amthauer G |
| |
Physics and Chemistry of Minerals 29 (2002) 112-121 |
|
The electric field gradient in synthetic fayalite alpha-Fe2SiO4 |
|
at moderate temperatures |
|
Sample: T = 153 K |
|
_database_code_amcsd 0008631 |
|
10.4597 6.0818 4.8150 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 0 0 0 .0042 .0053 .0035 .0038 -.0008 .0001 -.0003 |
|
Fe2 .28003 .25 .98599 .0040 .0039 .0032 .0050 0 .0000 0 |
|
Si .09745 .25 .43085 .0035 .0038 .0031 .0037 0 .0002 0 |
|
O1 .09174 .25 .76800 .0051 .0060 .0050 .0042 0 .0003 0 |
|
O2 -.04688 .25 .29110 .0049 .0040 .0050 .0057 0 -.0001 0 |
|
O3 .16580 .03601 .28842 .0053 .0062 .0039 .0059 .0010 .0002 -.0004 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca2Co.9Zn.1Si2O7 |
| |
Jia Z H, Schaper A K, Massa W, Treutmann W, Rager H |
 |
Acta Crystallographica B62 (2006) 547-555 |
|
Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution |
|
crystals |
|
_database_code_amcsd 0009940 |
|
23.5180 23.5180 5.0263 90 90 90 P-4 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .11459 .39725 .5275 .0299 .0338 .0397 .0162 .0192 .0045 .0007 |
|
Ca2 .11046 .05725 .4985 .0214 .0240 .0218 .0183 .0068 -.0011 -.0035 |
|
Ca3 .45227 .06563 .4916 .0281 .0233 .0313 .0298 .0099 .0084 .0163 |
|
Ca4 .78025 .06078 .5128 .0361 .0356 .046 .0267 .0194 .0082 .0170 |
|
Ca5 .43341 .38085 .5181 .0104 .0086 .0029 .0198 -.0051 .0049 -.0011 |
|
Ca6 -.22187 .38985 .5064 .0185 .0091 .0189 .0277 -.0006 .0058 .0053 |
|
Ca7 .11870 .73067 .5179 .0256 .0216 .0378 .0174 .0080 -.0066 -.0090 |
|
Ca8 -.56018 .71942 .4942 .0125 .0093 .0095 .0187 -.0066 -.0016 -.0008 |
|
Ca9 -.22220 .72146 .5002 .0202 .0231 .0147 .0226 .0073 .0047 -.0026 |
|
Co1 0 0 0 .90 .0293 .0416 .0416 .0047 0 0 0 |
|
Zn1 0 0 0 .10 .0293 .0416 .0416 .0047 0 0 0 |
|
Co2 .33662 .00264 -.0009 .90 .0194 .0258 .0085 .0237 .0021 -.0010 -.0015 |
|
Zn2 .33662 .00264 -.0009 .10 .0194 .0258 .0085 .0237 .0021 -.0010 -.0015 |
|
Co3 .32869 .33019 .0039 .90 .0148 .0131 .0123 .0190 -.0011 -.0028 .0005 |
|
Zn3 .32869 .33019 .0039 .10 .0148 .0131 .0123 .0190 -.0011 -.0028 .0005 |
|
Co4 .16388 .16851 -.0122 .90 .0153 .0164 .0136 .0160 -.0008 -.0021 .0017 |
|
Zn4 .16388 .16851 -.0122 .10 .0153 .0164 .0136 .0160 -.0008 -.0021 .0017 |
|
Co5 .49935 .17160 -.0029 .90 .0180 .0180 .0053 .0306 .0026 .0080 .0022 |
|
Zn5 .49935 .17160 -.0029 .10 .0180 .0180 .0053 .0306 .0026 .0080 .0022 |
|
Co6 .5 .5 0 .90 .0167 .0150 .0150 .0202 0 0 0 |
|
Zn6 .5 .5 0 .10 .0167 .0150 .0150 .0202 0 0 0 |
|
Si1 .04924 .45692 .9520 .0125 .0121 .0123 .0130 -.0007 -.0018 -.0053 |
|
Si2 .04350 .12221 .9346 .0198 .0140 .0242 .021 .0042 -.0059 -.0047 |
|
Si3 -.05094 .21362 .9588 .0197 .0201 .0195 .019 .0029 .0056 .0039 |
|
Si4 .3824 .1221 .9321 .0247 .0224 .022 .030 .0065 .0051 -.0019 |
|
Si5 -.28617 .78817 .9263 .0126 .0112 .0052 .0214 -.0040 .0012 .0020 |
|
Si6 .71235 .11521 .9380 .0166 .0168 .0157 .0173 .0010 .0025 .0051 |
|
Si7 .62263 .2108 .9235 .0183 .0167 .0227 .0154 .0012 .0002 -.0016 |
|
Si8 .37917 .44871 .9548 .0148 .0107 .0120 .022 .0015 -.0006 .0001 |
|
Si9 .29357 .54833 .9333 .0152 .0092 .0148 .0215 -.0021 .0002 .0028 |
|
O1 0 .5 .840 .039 |
|
O2 .0538 .4600 .281 .026 |
|
O3 .0404 .3934 .831 .048 |
|
O4 .1060 .4775 .7987 .0183 |
|
O5 .0028 .1751 .830 .061 |
|
O7 .6639 .1586 .8177 .0206 |
|
O8 .3466 .5063 .8342 .0057 |
|
O6 .3289 .1600 .808 .0172 |
|
O24 .5605 .1977 .7641 .0176 |
|
O18 -.2858 .7871 .245 .0191 |
|
O26 .6217 .2116 .230 .035 |
|
O21 .7124 .1220 .263 .043 |
|
O31 .2919 .5528 .2479 .0118 |
|
O27 .3718 .4441 .2632 .0106 |
|
O32 .3049 .6065 .7837 .0142 |
|
O20 -.3072 .7323 .783 .0175 |
|
O15 .4394 .1495 .7704 .0183 |
|
O30 .2381 .5199 .7829 .0094 |
|
O25 .6484 .2639 .776 .0196 |
|
O13 -.0516 .2120 .266 .029 |
|
O19 -.2263 .8076 .7643 .0166 |
|
O11 .0457 .1216 .253 .0178 |
|
O17 .3885 .1275 .2468 .0225 |
|
O12 -.1035 .1849 .783 .0194 |
|
O29 .3476 .3964 .7892 .0138 |
|
O10 .1017 .1401 .764 .0208 |
|
O28 .4425 .4521 .8280 .0089 |
|
O16 .3782 .0609 .8098 .0238 |
|
O22 .7675 .1446 .787 .036 |
|
O9 .0197 .0692 .784 .039 |
|
O23 .7099 .0546 .831 .034 |
|
O14 -.0434 .2765 .813 .033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ca2Co.9Zn.1Si2O7 |
| |
Jia Z H, Schaper A K, Massa W, Treutmann W, Rager H |
|
Acta Crystallographica B62 (2006) 547-555 |
|
Structure and phase transitions in Ca2CoSi2O7-Ca2ZnSi2O7 solid-solution |
|
crystals |
|
_database_code_amcsd 0009941 |
|
23.5180 23.5180 5.0263 90 90 90 P2_12_12 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .10820 .05357 .5006 .0132 .0139 .0120 .0136 .0006 .0007 -.0018 |
|
Ca2 .11500 .39195 .4888 .0150 .0121 .0148 .0180 .0007 .0014 -.0006 |
|
Ca3 .05507 .22526 .4983 .0139 .0141 .0130 .0146 -.0021 .0006 .0021 |
|
Ca4 .27532 .11121 .5111 .0137 .0138 .0115 .0158 -.0012 .0002 -.0002 |
|
Ca5 .26916 .45062 .4757 .0150 .0172 .0105 .0171 -.0028 .0003 -.0014 |
|
Ca6 .21553 .26589 .5205 .0159 .0145 .0180 .0151 .0029 -.0001 .0014 |
|
Ca7 .44149 .05279 .5221 .0163 .0178 .0133 .0177 .0028 -.0009 .0001 |
|
Ca8 .45043 .39740 .5132 .0153 .0150 .0170 .0138 .0035 .0030 -.0023 |
|
Ca9 .40127 .21271 .4951 .0152 .0168 .0105 .0183 -.0025 .0003 .0007 |
|
Co1 0 0 -.0059 .90 .0115 .0128 .0089 .0128 -.0011 0 0 |
|
Zn1 0 0 -.0059 .10 .0115 .0128 .0089 .0128 -.0011 0 0 |
|
Co2 .00651 .33616 .0069 .90 .0114 .0114 .0092 .0136 .0007 -.0010 .0009 |
|
Zn2 .00651 .33616 .0069 .10 .0114 .0114 .0092 .0136 .0007 -.0010 .0009 |
|
Co3 .16332 .16158 .0100 .90 .0117 .0111 .0098 .0142 -.0005 .0005 -.0013 |
|
Zn3 .16332 .16158 .0100 .10 .0117 .0111 .0098 .0142 -.0005 .0005 -.0013 |
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Co4 .33358 .00207 .0105 .90 .0127 .0114 .0092 .0173 .0007 .0002 -.0001 |
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Zn4 .33358 .00207 .0105 .10 .0127 .0114 .0092 .0173 .0007 .0002 -.0001 |
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Co5 .33476 .33043 .0049 .90 .01260 .0107 .0093 .0178 .0006 -.0008 .0014 |
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Zn5 .33476 .33043 .0049 .10 .01260 .0107 .0093 .0178 .0006 -.0008 .0014 |
|
Si1 .04227 .12069 -.0725 .0120 .0107 .0097 .0157 -.0012 -.0002 -.0015 |
|
Si2 .04896 .45591 -.0822 .0124 .0123 .0113 .0135 .0003 -.0003 .0003 |
|
Si3 .12568 .28568 .0680 .0114 .0087 .0122 .0133 -.0017 .0004 -.0005 |
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Si4 .21245 .04163 .0737 .0115 .0102 .0128 .0114 -.0007 .0024 .0005 |
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Si5 .21494 .38200 .0454 .0113 .0080 .0104 .0154 -.0012 -.0015 -.0006 |
|
Si6 .28315 .20981 -.0427 .0116 .0093 .0140 .0116 -.0007 -.0004 .0028 |
|
Si7 .38118 .12307 -.0531 .0120 .0101 .0113 .0147 .0012 -.0004 .0014 |
|
Si8 .38259 .45151 -.0519 .0110 .0087 .0128 .0116 .0007 -.0010 -.0006 |
|
Si9 .45545 .28014 .0585 .0132 .0101 .0102 .0194 -.0019 -.0009 .0006 |
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O1 -.0077 .1650 .8211 .0162 |
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O2 .1740 -.0145 .1769 .0157 |
|
O3 .1788 .3266 .1690 .0160 |
|
O4 .3388 .1753 .8348 .0181 |
|
O5 .5 0 .201 .015 |
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O6 .0430 .1191 .241 .021 |
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O7 .0505 .4577 .2360 .0154 |
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O8 .1235 .2826 .753 .021 |
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O9 .2160 .0430 .7517 .0137 |
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O10 .2094 .3838 .7248 .0140 |
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O11 .2775 .2035 .2734 .0158 |
|
O12 .3854 .1223 .2634 .0148 |
|
O13 .3868 .4587 .2623 .0155 |
|
O14 .4611 .2756 .7465 .0219 |
|
O15 .0246 .0627 .7697 .0168 |
|
O16 .0988 .1430 .7793 .0175 |
|
O17 .0334 .3964 .7707 .0157 |
|
O18 .1047 .4789 .7639 .0153 |
|
O19 .1384 .2262 .2229 .0170 |
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O20 .0708 .3119 .2203 .0130 |
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O21 .1831 .0954 .2315 .0167 |
|
O22 .2720 .0292 .2311 .0142 |
|
O23 .1861 .4359 .2058 .0129 |
|
O24 .2783 .3778 .1714 .0185 |
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O25 .2874 .2725 .8290 .0155 |
|
O26 .2311 .1803 .7981 .0162 |
|
O27 .3558 .0673 .7931 .0124 |
|
O28 .4404 .1369 .7894 .0137 |
|
O29 .3800 .3885 .8242 .0160 |
|
O30 .4345 .4818 .7833 .0162 |
|
O31 .4837 .2268 .2258 .0124 |
|
O32 .3922 .2848 .1753 .0185 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
 |
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
|
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
|
Sample: T = 100 K |
|
_database_code_amcsd 0010831 |
|
5.576 5.576 4.692 90 90 90 P-42_1m |
|
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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C 0 .5 .3290 .0127 .0127 .0056 .0006 0 0 |
|
O 0 .5 .5970 .0161 .0161 .0052 .0015 0 0 |
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N .1455 .6455 .1791 .0244 .0244 .0082 -.0118 .0001 .0001 |
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H1 .2561 .7561 .2855 .0403 .0403 .0256 -.0192 -.0022 -.0022 |
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H2 .1429 .6429 -.0370 .0403 .0403 .0153 -.0132 .0021 .0021 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
|
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
|
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
|
Sample: T = 293 K |
|
_database_code_amcsd 0010832 |
|
5.645 5.645 4.704 90 90 90 P-42_1m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
C 0 .5 .3328 .0353 .0353 .0155 .0006 0 0 |
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O 0 .5 .5976 .0506 .0506 .0160 .0038 0 0 |
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N .1418 .6418 .1830 .0692 .0692 .0251 -.0353 -.0003 -.0003 |
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H1 .2527 .7527 .2839 .0838 .0838 .0478 -.0429 -.0071 -.0071 |
|
H2 .1389 .6389 -.0306 .0853 .0853 .0267 -.0292 .0041 .0041 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
|
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
|
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
|
Sample: T = 123 K |
|
_database_code_amcsd 0010833 |
|
5.578 5.578 4.695 90 90 90 P-42_1m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
C 0 .5 .3290 .0174 .0174 .0116 .0008 0 0 |
|
O 0 .5 .5970 .0220 .0220 .0119 .0020 0 0 |
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N .1445 .6445 .1791 .0333 .0333 .0149 -.0161 .0002 .0002 |
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H1 .2561 .7561 .2855 .0484 .0484 .0308 -.0231 -.0027 -.0027 |
|
H2 .1429 .6429 -.0370 .0485 .0485 .0184 -.0159 .0025 .0025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Urea |
|
Guth H, Heger G, Klein S, Treutmann W, Scheringer C |
|
Zeitschrift fur Kristallographie 153 (1980) 237-254 |
|
Strukturverfeinerung von harnstoff mit neutronenbeugungsdaten bei |
|
60, 123, 293 K und X-N- und X-X (1s2)-synthesen bei etwa 100 K |
|
Sample: T = 60 K |
|
_database_code_amcsd 0010834 |
|
5.572 5.572 4.686 90 90 90 P-42_1m |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
C 0 .5 .3265 .0084 .0084 .0080 .0002 0 0 |
|
O 0 .5 .5949 .0114 .0114 .0087 -.0001 0 0 |
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N .1455 .6455 .1770 .0156 .0156 .0121 -.0060 .0002 .0002 |
|
H1 .2571 .7571 .2808 .0307 .0307 .0233 -.0118 -.0007 -.0007 |
|
H2 .1433 .6433 -.0411 .0326 .0326 .0184 -.0086 .0021 .0021 |
|
|
| 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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