|
Krautite |
 |
Catti M, Franchini-Angela M |
 |
American Mineralogist 64 (1979) 1248-1254 |
|
Krautite, Mn(H2O)(AsO3OH): crystal structure, hydrogen bonding and relations |
|
with haidingerite and pharmacolite |
|
_database_code_amcsd 0000753 |
|
8.012 15.956 6.801 90 96.60 90 P2_1 |
|
atom x y z Biso |
|
Mn(1) .4033 .0451 .6520 0.69 |
|
Mn(1') .1069 -.0455 .9043 0.76 |
|
Mn(2) .8581 .0663 .1631 0.71 |
|
Mn(2') .6511 -.0661 .3934 0.70 |
|
As(1) .4087 .0874 .1473 0.61 |
|
As(1') .1000 -.0881 .4075 0.57 |
|
As(2) .8140 .1014 .6689 0.52 |
|
As(2') .6976 -.1035 .8891 0.52 |
|
O(1) .297 .1710 .202 1.1 |
|
O(1') .211 -.1690 .351 1.1 |
|
O(2) .329 .036 -.054 0.7 |
|
O(2') .183 -.036 .612 1.0 |
|
O(3) .449 .023 .342 0.9 |
|
O(3') .058 -.022 .214 0.3 |
|
O(4) .603 .129 .092 1.3 |
|
O(4') -.090 -.129 .462 0.7 |
|
O(5) .624 .134 .717 1.1 |
|
O(5') .888 -.133 .841 0.7 |
|
O(6) .916 .050 .862 0.7 |
|
O(6') .593 -.051 .696 0.9 |
|
O(7) .808 .044 .462 1.0 |
|
O(7') .707 -.045 .097 0.9 |
|
O(8) .938 .189 .644 1.4 |
|
O(8') .583 -.190 .922 1.6 |
|
Wat1 .264 .164 .583 1.5 |
|
Wat1' .248 -.166 .964 1.4 |
|
Wat2 .960 .190 .168 1.8 |
|
Wat2' .545 -.187 .391 1.8 |
|
|
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|
| |
|
Picropharmacolite |
|
Catti M, Ferraris G, Ivaldi G |
|
American Mineralogist 66 (1981) 385-391 |
|
The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O |
|
_database_code_amcsd 0000825 |
|
13.547 13.500 6.710 99.85 96.41 91.60 P-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
As1 .4780 .1321 .2007 .002765 .000850 .003481 -.000700 -.000566 -.001147 |
|
As2 .3966 .4164 .0624 .002074 .001133 .005801 .000420 -.000850 -.000573 |
|
As3 .7177 .2856 .5546 .001936 .000991 .004061 -.000280 .000283 -.001433 |
|
As4 .8093 .0155 .7877 .003180 .001416 .005221 -.000140 -.000566 -.001433 |
|
Ca1 .6347 .3305 .0702 .004010 .000425 .005221 -.000420 -.001133 -.001147 |
|
Ca2 .4987 .3725 .5677 .004010 .000567 .004641 -.000560 .000283 -.000573 |
|
Ca3 .5733 .0881 .7256 .002489 .001416 .007541 -.000700 -.000566 -.001433 |
|
Ca4 .6965 .0195 .2559 .003318 .000850 .006381 -.000700 .001699 -.000287 |
|
Mg .8739 .1952 .2149 .002489 .001133 .004061 .000420 -.001416 .000287 |
|
O1 .427 .229 .336 1.3 |
|
O2 .394 .050 .060 1.7 |
|
O3 .559 .171 .065 2.1 |
|
O4 .540 .066 .360 1.8 |
|
OH5 .310 .321 .091 2.3 |
|
O6 .334 .499 -.033 1.8 |
|
O7 .463 .457 .285 1.6 |
|
O8 .472 .358 -.096 1.2 |
|
O9 .637 .253 .713 0.6 |
|
O10 .658 .367 .430 2.1 |
|
O11 .822 .338 .708 1.7 |
|
O12 .752 .192 .381 0.6 |
|
O13 .919 .045 .727 2.3 |
|
O14 .784 .087 .011 1.8 |
|
OH15 .813 -.110 .822 2.4 |
|
O16 .713 .021 .608 1.3 |
|
Wat1 .818 .325 .087 1.4 |
|
Wat2 .319 .412 .573 1.7 |
|
Wat3 .400 .152 .686 1.5 |
|
Wat4 .814 -.115 .239 2.9 |
|
Wat5 .986 .189 .033 3.8 |
|
Wat6 .960 .299 .437 2.4 |
|
Wat7 .932 .082 .348 3.1 |
|
Wat8 .835 .745 .493 2.6 |
|
Wat9 .887 .656 .019 2.9 |
|
Wat10 .888 .517 .678 2.5 |
|
Wat11 .908 .502 .267 2.4 |
|
|
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|
| |
|
Magnesiochloritoid |
|
Ivaldi G, Catti M, Ferraris G |
|
American Mineralogist 73 (1988) 358-364 |
|
Crystal structure at 25 and 700 C of magnesiochloritoid from a high-pressure |
|
assemblage (Monte Rosa) |
|
Sample at 25 C |
|
_database_code_amcsd 0001139 |
|
9.460 5.471 18.182 90 101.4 90 C2/c |
|
atom x y z occ Biso |
|
Al1A .25 .25 0 .418 |
|
Al2A 0 .4025 .25 .340 |
|
Mg1B .08397 .74576 .00088 .65 .553 |
|
Fe1B .08397 .74576 .00088 .35 .553 |
|
Al2B .24994 .65365 .24886 .347 |
|
Si .46403 .40298 .15595 .268 |
|
O1A .1146 .3927 .05294 .58 |
|
OH1B .2646 .9447 .05001 .55 |
|
O1C .4267 .3977 .06359 .49 |
|
O2A .3945 .1589 .18819 .39 |
|
O2B .3949 .6479 .18730 .39 |
|
O2C .1393 .9037 .18702 .39 |
|
O2D .1485 .4016 .20164 .32 |
|
H .137 .404 .112 |
|
|
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|
| |
|
Magnesiochloritoid |
|
Ivaldi G, Catti M, Ferraris G |
|
American Mineralogist 73 (1988) 358-364 |
|
Crystal structure at 25 and 700 C of magnesiochloritoid from a high-pressure |
|
assemblage (Monte Rosa) |
|
Sample at 700 C |
|
_database_code_amcsd 0001140 |
|
9.515 5.516 18.300 90 101.3 90 C2/c |
|
atom x y z occ Biso |
|
Al1A .25 .25 0 1.44 |
|
Al2A 0 .4028 .25 1.22 |
|
Mg1B .08411 .7468 .00070 .65 2.03 |
|
Fe1B .08411 .7468 .00070 .35 2.03 |
|
Al2B .2498 .6537 .24871 1.24 |
|
Si .46414 .4026 .15604 .97 |
|
OH1A .1147 .3922 .0531 1.78 |
|
OH1B .2640 .9456 .0500 1.73 |
|
O1C .4270 .3976 .0642 1.56 |
|
O2A .3949 .1601 .1880 1.29 |
|
O2B .3949 .6465 .1868 1.28 |
|
O2C .1385 .9037 .1863 1.30 |
|
O2D .1493 .4016 .2028 1.05 |
|
|
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|
| |
|
Piemontite |
|
Catti M, Ferraris G, Ivaldi G |
|
American Mineralogist 73 (1988) 1370-1376 |
|
Thermal behavior of the crystal structure of strontian piemontite |
|
Sample: T = 25 C |
|
_database_code_amcsd 0001202 |
|
8.884 5.684 10.202 90 115.23 90 P2_1/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .75896 .75 .15395 .00402 .00603 .00229 0 .00198 0 |
|
Ca2 .59844 .75 .42438 .799 .00340 .01029 .00164 0 .00074 0 |
|
Sr2 .59844 .75 .42438 .201 .00340 .01029 .00164 0 .00074 0 |
|
Al1 0 0 0 .810 .00162 .00325 .00146 -.00010 .00053 .00009 |
|
Mn1 0 0 0 .136 .00162 .00325 .00146 -.00010 .00053 .00009 |
|
Fe1 0 0 0 .054 .00162 .00325 .00146 -.00010 .00053 .00009 |
|
Al2 0 0 .5 .00154 .00317 .00149 -.00016 .00060 -.00014 |
|
Al3 .29468 .25 .22161 .059 .00143 .00433 .00155 0 .00053 0 |
|
Mn3 .29468 .25 .22161 .672 .00143 .00433 .00155 0 .00053 0 |
|
Fe3 .29468 .25 .22161 .269 .00143 .00433 .00155 0 .00053 0 |
|
Si1 .34046 .75 .04491 .00189 .00410 .00149 0 .00070 0 |
|
Si2 .68461 .25 .27550 .00174 .00425 .00155 0 .00070 0 |
|
Si3 .18391 .75 .31827 .00181 .00441 .00158 0 .00087 0 |
|
O1 .2338 .9921 .0369 .00294 .00495 .00331 .00071 .00168 .00042 |
|
O2 .3041 .9799 .3545 .00274 .00588 .00234 -.00098 .00107 .00014 |
|
O3 .7957 .0154 .3396 .00209 .00487 .00252 .00038 .00000 -.00028 |
|
O4 .0576 .25 .1312 .00259 .00433 .00202 0 .00107 0 |
|
O5 .0417 .75 .1465 .00220 .00696 .00176 0 .00043 0 |
|
O6 .0667 .75 .4068 .00298 .00410 .00226 0 .00161 0 |
|
O7 .5145 .75 .1792 .00263 .00789 .00223 0 .00040 0 |
|
O8 .5264 .25 .3124 .00259 .01091 .00284 0 .00158 0 |
|
O9 .6239 .25 .1000 .00572 .01408 .00208 0 .00202 0 |
|
O10 .0837 .25 .4308 .00259 .00495 .00202 0 .00134 0 |
|
H .055 .25 .350 1.2 |
|
|
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|
| |
|
Piemontite |
|
Catti M, Ferraris G, Ivaldi G |
|
American Mineralogist 73 (1988) 1370-1376 |
|
Thermal behavior of the crystal structure of strontian piemontite |
|
Sample: T = 800 C |
|
_database_code_amcsd 0001203 |
|
8.934 5.727 10.30 90 115.26 90 P2_1/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .7605 .75 .1550 .01091 .01707 .00651 0 .00581 0 |
|
Ca2 .5959 .75 .4208 .799 .00850 .02949 .00501 0 .00259 0 |
|
Sr .5959 .75 .4208 .201 .00850 .02949 .00501 0 .00259 0 |
|
Al1 0 0 0 .810 .00428 .00853 .00380 -.00070 .00169 -.00051 |
|
Mn1 0 0 0 .136 .00428 .00853 .00380 -.00070 .00169 -.00051 |
|
Fe1 0 0 0 .054 .00428 .00853 .00380 -.00070 .00169 -.00051 |
|
Al2 0 0 .5 .00440 .00899 .00420 -.00032 .00179 -.00009 |
|
Al3 .29447 .25 .22185 .059 .00367 .01295 .00440 0 .00166 0 |
|
Mn3 .29447 .25 .22185 .672 .00367 .01295 .00440 0 .00166 0 |
|
Fe3 .29447 .25 .22185 .269 .00367 .01295 .00440 0 .00166 0 |
|
Si1 .3390 .75 .0426 .00440 .00983 .00340 0 .00199 0 |
|
Si2 .6851 .25 .2757 .00390 .01059 .00340 0 .00179 0 |
|
Si3 .1841 .75 .3182 .00390 .00998 .00331 0 .00199 0 |
|
O1 .2337 .9882 .0358 .00658 .01600 .00777 .00167 .00418 .00187 |
|
O2 .3035 .9780 .3550 .00720 .01600 .00576 -.00280 .00298 .00009 |
|
O3 .7949 .0183 .3411 .00608 .01143 .00576 .00140 .00079 -.00009 |
|
O4 .0598 .25 .1295 .00497 .01372 .00345 0 .00179 0 |
|
O5 .0433 .75 .1471 .00574 .01600 .00345 0 .00169 0 |
|
O6 .0656 .75 .4050 .00727 .01372 .00547 0 .00465 0 |
|
O7 .5117 .75 .1739 .00574 .02362 .00489 0 .00066 0 |
|
O8 .5250 .25 .3090 .00497 .03048 .00777 0 .00435 0 |
|
O9 .6301 .25 .1031 .01646 .03811 .00432 0 .00564 0 |
|
OH10 .0811 .25 .4304 .00727 .00838 .00576 0 .00431 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Muscovite |
|
Catti M, Ferraris G, Ivaldi G |
| |
European Journal of Mineralogy 1 (1989) 625-632 |
|
Thermal strain analysis in the crystal structure of muscovite at 700 C |
|
T = 25 C |
|
_database_code_amcsd 0006358 |
|
5.191 9.006 20.068 90 95.77 90 C2/c |
|
atom x y z occ Biso |
|
K 0 .0989 1/4 .88 1.86 |
|
Na 0 .0989 1/4 .11 1.86 |
|
Al .2502 .0834 .0001 .96 .81 |
|
Fe .2502 .0834 .0001 .03 .81 |
|
Mg .2502 .0834 .0001 .01 .81 |
|
AlT1 .4650 .9298 .1354 .23 .90 |
|
SiT1 .4650 .9298 .1354 .77 .90 |
|
AlT2 .4513 .2585 .1355 .23 .91 |
|
SiT2 .4513 .2585 .1355 .77 .91 |
|
O1 .4146 .0932 .1685 1.38 |
|
O2 .2519 .8096 .1573 1.50 |
|
O3 .2515 .3716 .1689 1.39 |
|
O4 .4623 .9442 .0535 1.01 |
|
O5 .3835 .2515 .0534 1.01 |
|
O6 .4577 .5614 .0500 1.10 |
|
H .371 .627 .050 6.3 |
|
|
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|
| |
|
Muscovite |
|
Catti M, Ferraris G, Ivaldi G |
| |
European Journal of Mineralogy 1 (1989) 625-632 |
|
Thermal strain analysis in the crystal structure of muscovite at 700 C |
|
T= 700 C |
|
_database_code_amcsd 0006359 |
|
5.229 9.076 20.322 90 95.74 90 C2/c |
|
atom x y z occ Biso |
|
K 0 .0983 1/4 .88 5.2 |
|
Na 0 .0983 1/4 .11 5.2 |
|
Al .2517 .0836 .0001 .96 1.54 |
|
Fe .2517 .0836 .0001 .03 1.54 |
|
Mg .2517 .0836 .0001 .01 1.54 |
|
AlT1 .4642 .9306 .1344 .23 1.51 |
|
SiT1 .4642 .9306 .1344 .77 1.51 |
|
AlT2 .4510 .2590 .1344 .23 1.49 |
|
SiT2 .4510 .2590 .1344 .77 1.49 |
|
O1 .4297 .0937 .1670 2.6 |
|
O2 .2402 .8208 .1566 3.0 |
|
O3 .2397 .3629 .1671 2.7 |
|
O4 .4631 .9451 .0534 1.9 |
|
O5 .3795 .2514 .0532 1.9 |
|
O6 .4576 .5622 .0492 2.7 |
|
H .371 .627 .050 6.3 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Muscovite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
European Journal of Mineralogy 6 (1994) 171-178 |
|
Powder neutron diffraction study of 2M_1 muscovite |
|
at room pressure and at 2 GPa |
|
Sample: P = 1 bar |
|
_database_code_amcsd 0006533 |
|
5.2108 9.0399 20.021 90 95.76 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 .0949 1/4 .90 2.1 |
|
Na 0 .0949 1/4 .07 2.1 |
|
Al .2489 .0834 -.0010 .80 .61 |
|
Fe .2489 .0834 -.0010 .11 .61 |
|
Mg .2489 .0834 -.0010 .08 .61 |
|
Ti .2489 .0834 -.0010 .01 .61 |
|
Si1 .4636 .9267 .1375 .80 .8 |
|
Al1 .4636 .9267 .1375 .20 .8 |
|
Si2 .4544 .2586 .1365 .80 1.2 |
|
Al2 .4544 .2586 .1365 .20 1.2 |
|
O1 .4284 .0934 .1687 1.20 |
|
O2 .2453 .8154 .1580 1.34 |
|
O3 .2475 .3663 .1695 1.48 |
|
O4 .4638 .9419 .0537 .69 |
|
O5 .3906 .2505 .0535 .82 |
|
O6 .4539 .5625 .0515 1.48 |
|
H .3642 .6525 .0559 4.2 .0042 .0035 .0006 .0000 .0018 .0002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Muscovite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
European Journal of Mineralogy 6 (1994) 171-178 |
|
Powder neutron diffraction study of 2M_1 muscovite |
|
at room pressure and at 2 GPa |
|
Sample: P = 2 GPa |
|
_database_code_amcsd 0006534 |
|
5.187 8.995 19.502 90 95.78 90 C2/c |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 .0949 1/4 .90 2.1 |
|
Na 0 .0949 1/4 .07 2.1 |
|
Al .2489 .0834 -.0010 .80 .61 |
|
Fe .2489 .0834 -.0010 .11 .61 |
|
Mg .2489 .0834 -.0010 .08 .61 |
|
Ti .2489 .0834 -.0010 .01 .61 |
|
Si1 .4636 .9267 .1375 .80 .8 |
|
Al1 .4636 .9267 .1375 .20 .8 |
|
Si2 .4544 .2586 .1365 .80 1.2 |
|
Al2 .4544 .2586 .1365 .20 1.2 |
|
O1 .4284 .0934 .1717 1.20 |
|
O2 .2453 .8154 .1642 1.34 |
|
O3 .2475 .3663 .1746 1.48 |
|
O4 .4638 .9419 .0537 .69 |
|
O5 .3906 .2505 .0535 .82 |
|
O6 .4648 .5693 .0501 1.48 |
|
H .374 .661 .065 4.2 .0042 .0035 .0006 .0000 .0018 .0002 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 0.0001 GPa |
|
_database_code_amcsd 0007912 |
|
3.14979 3.14979 4.7702 90 90 120 P-3m1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .43 |
|
O 1/3 2/3 .2203 .42 |
|
H 1/3 2/3 .4130 .11121 .11121 .00901 .055605 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 7.8 GPa |
|
_database_code_amcsd 0007913 |
|
3.0698 3.0698 4.429 90 90 120 P-3m1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 1.0 |
|
O 1/3 2/3 .2357 .61 |
|
H 1/3 2/3 .4415 .09904 .09904 .04461 .04952 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 10.9 GPa |
|
_database_code_amcsd 0007914 |
|
3.0467 3.0467 4.3554 90 90 120 P-3m1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .05 |
|
O 1/3 2/3 .2470 .18 |
|
H 1/3 2/3 .4480 .10773 .10773 .01450 .053865 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Brucite |
|
Catti M, Ferraris G, Hull S, Pavese A |
| |
Physics and Chemistry of Minerals 22 (1995) 200-206 |
|
Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: |
|
a powder neutron diffraction study |
|
Sample: at P = 10.9 GPa, split H site |
|
_database_code_amcsd 0007915 |
|
3.0464 3.0464 4.3553 90 90 120 P-3m1 |
|
atom x y z occ Biso |
|
Mg 0 0 0 .01 |
|
O 1/3 2/3 .2473 .18 |
|
H .3371 .6742 .4474 1/3 .7 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Guerinite |
|
Catti M, Ferraris G |
 |
Acta Crystallographica B30 (1974) 1789-1794 |
|
Crystal structure of Ca5(HAsO4)2(AsO4)2*9H2O (guerinite) |
|
Locality: synthetic |
|
_database_code_amcsd 0009510 |
|
17.630 6.734 23.470 90 90.6 90 P2_1/n |
|
atom x y z occ Biso |
|
Ca1 .5497 .4225 .3794 1.7 |
|
Ca2 .4515 .8850 .4333 1.5 |
|
Ca3 .4521 .7754 .2712 1.9 |
|
Ca4 .5155 .2668 .2140 1.8 |
|
Ca5 .2248 .5102 .2820 1.8 |
|
Ca6 .2194 .0573 .4876 1.7 |
|
As1 .5981 .9483 .3379 1.1 |
|
As2 .4020 .2581 .3188 1.2 |
|
As3 .3328 .5099 .1686 1.1 |
|
As4 .4032 .3719 .4830 1.3 |
|
As5 .5473 .7671 .1521 2.0 |
|
O1 .561 .008 .275 .3 |
|
O2 .687 .868 .325 4.4 |
|
O3 .537 .754 .357 2.9 |
|
O4 .614 .124 .387 3.2 |
|
O5 .388 .095 .268 .5 |
|
O6 .447 .172 .374 .0 |
|
O7 .460 .438 .299 3.3 |
|
O8 .327 .344 .336 2.3 |
|
O9 .306 .604 .105 1.9 |
|
O10 .339 .679 .219 .8 |
|
O11 .414 .417 .162 1.2 |
|
O12 .271 .355 .190 4.6 |
|
O13 .456 .166 .497 .0 |
|
O14 .321 .287 .449 .3 |
|
O15 .372 .507 .542 1.8 |
|
O16 .442 .520 .440 4.8 |
|
O17 .487 .953 .164 1.1 |
|
O18 .505 .616 .098 .8 |
|
O19 .634 .835 .132 4.0 |
|
O20 .557 .630 .210 1.4 |
|
Wat1 .361 .773 .354 1.4 |
|
Wat2 .346 .874 .499 1.2 |
|
Wat3 .636 .442 .298 4.9 |
|
Wat4 .624 .242 .156 4.8 |
|
Wat5 .158 .491 .377 1.2 |
|
Wat6 .210 -.061 .584 5.2 |
|
Wat7 .179 .726 .472 3.8 |
|
Wat8 .084 .115 .505 5.5 |
|
Wat9 .225 .382 .546 5.6 |
|
Wat10 .736 .732 .216 4.0 |
|
Ca7 .476 .142 .031 .17 .9 |
|
Ca8 .545 .071 .051 .08 .7 |
|
|
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|
| |
|
Hannayite |
|
Catti M, Franchini-Angela M |
|
Acta Crystallographica B32 (1976) 2842-2848 |
|
Hydrogen bonding in the crystalline state. Structure of Mg3(NH4)2(HPO4)4*8H2O |
|
(hannayite), and crystal-chemical relationships with schertelite and struvite |
|
Locality: synthetic |
|
_database_code_amcsd 0009576 |
|
10.728 7.670 6.702 97.87 96.97 104.74 P-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
N .2094 .5266 .3144 .004032 .011108 .009323 .002675 .002088 .002770 |
|
H11 .147 .569 .340 1.4 |
|
H12 .226 .462 .417 .8 |
|
H13 .182 .447 .194 .6 |
|
H14 .278 .620 .313 2.4 |
|
Mg1 0 0 0 .002028 .005390 .005128 .000401 .000671 .002038 |
|
Mg2 .40280 .2405 .6622 .002052 .004078 .004429 .000602 .000783 .000941 |
|
P1 .12828 .33408 .75136 .001455 .004125 .004312 .000669 .000559 .001463 |
|
P2 .52884 .69239 .79383 .001575 .003093 .003263 .000401 .000634 .000888 |
|
O1 -.0067 .2961 .6275 .002362 .009374 .007459 .001505 .001715 .002613 |
|
O2 .1272 .2282 .9299 .002434 .007499 .007400 .000568 .000559 .003345 |
|
O3 .2292 .3025 .6206 .002935 .008296 .006643 .002006 .001715 .002456 |
|
Oh4 .1723 .5455 .8522 .003197 .005343 .012353 .000669 .001976 .000627 |
|
Oh5 .6233 .7702 .0107 .002314 .008624 .004778 .000936 .000932 .001202 |
|
O6 .5928 .8057 .6441 .003388 .005015 .005652 .000468 .001790 .001829 |
|
O7 .5184 .4926 .7377 .003436 .004781 .009149 .000769 .001268 .001568 |
|
O8 .4021 .7363 .8348 .002338 .006984 .008333 .001271 .001454 .001934 |
|
Ow1 .0550 -.1770 .7761 .005201 .008812 .007692 .002976 .001454 .000732 |
|
Ow2 .1476 -.0290 .2031 .003030 .010639 .010139 -.000033 -.000969 .005435 |
|
Ow3 .2991 -.0389 .6255 .003102 .006140 .009032 .000736 .001081 .002613 |
|
Ow4 .5737 .1605 .7495 .003579 .005531 .006993 .001705 .000858 .000784 |
|
H1 .248 .587 .840 1.0 |
|
H2 .705 .779 .005 .9 |
|
H3 .027 -.228 .644 .7 |
|
H4 .091 -.258 .816 2.2 |
|
H5 .225 .053 .267 .9 |
|
H6 .119 -.104 .286 .2 |
|
H7 .231 -.049 .676 .7 |
|
H8 .339 -.107 .686 .6 |
|
H9 .589 .182 .876 .4 |
|
H10 .579 .057 .710 .2 |
|
|
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|
| |
|
Monetite |
|
Catti M, Ferraris G, Filhol A |
|
Acta Crystallographica B33 (1977) 1223-1229 |
|
Hydrogen bonding in the crystalline state. CaHPO4 (monetite), |
|
P-1 or P1? A novel neutron diffraction study |
|
Locality: Synthetic |
|
_database_code_amcsd 0009584 |
|
6.910 6.627 6.998 96.34 103.82 88.33 P-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2947 .4353 .2719 .00344 .00587 .00520 .00017 .00137 -.00146 |
|
Ca2 .1754 .8373 .6664 .00633 .00322 .00498 -.00022 .00016 .00095 |
|
P1 .2077 .3790 .7207 .00238 .00270 .00284 .00005 .00088 .00022 |
|
P2 .2962 .9436 .2082 .00416 .00438 .00339 .00101 .00093 .00011 |
|
O1 .3234 .3322 .9373 .00555 .00685 .00301 .00107 .00104 .00123 |
|
O2 .3514 .4919 .6324 .00360 .00518 .00449 -.00079 .00154 .00134 |
|
O3 .1390 .1806 .5964 .00522 .00322 .00531 -.00045 .00066 -.00078 |
|
O4 .0394 .5228 .7459 .00322 .00438 .00717 .00090 .00176 .00011 |
|
O5 .3329 .8363 .0168 .00527 .01031 .00410 .00198 .00077 -.00207 |
|
O6 .4592 .1042 .3007 .00499 .00772 .00963 -.00198 .00071 -.00292 |
|
O7 .0994 .0673 .1637 .00460 .00783 .00432 .00271 .00088 .00016 |
|
O8 .2880 .7917 .3537 .01277 .00720 .00870 .00418 .00623 .00477 |
|
H1 0 0 0 .01049 .01504 .01845 .00396 .00634 .00376 |
|
H2 .4605 .2588 .9506 .01293 .01360 .00788 .00017 .00231 .00089 |
|
H3 .5293 .1160 .4683 .5 .02859 .03763 .02557 .01810 .01808 .01539 |
|
|
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|
| |
|
Dorfmanite |
|
Catti M, Ferraris G, Franchini-Angela M |
|
Acta Crystallographica B33 (1977) 3449-3452 |
|
The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds |
|
Locality: synthetic |
|
Note: displacement parameters from ICSD, Biso(H1) invented |
|
_database_code_amcsd 0009612 |
|
16.8720 10.359 6.599 90 90 90 Pbca |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Na1 .77105 .23198 .82964 .001642 .002633 .007234 .000186 .000561 .000000 |
|
Na2 .00021 .14973 .64229 .001467 .003891 .010391 -.000172 -.000359 -.001353 |
|
P .66256 .48293 .62163 .000782 .001771 .005109 .000000 .000000 -.000183 |
|
O1 .6491 .5210 .8438 .001774 .003471 .006602 .000029 .000382 -.000841 |
|
O2 .6937 .3463 .5998 .001352 .002190 .009817 .000157 .000314 -.000073 |
|
O3 .5903 .5103 .4941 .001247 .003425 .010391 .000157 -.001055 .000146 |
|
Oh4 .7320 .5792 .5489 .001256 .002609 .010161 -.000186 .000831 -.000256 |
|
Ow1 .5676 .1837 .5504 .001484 .004543 .011884 -.000215 .000651 -.000841 |
|
Ow2 .8958 .3206 .6820 .002046 .004170 .011539 .000129 .000427 -.000110 |
|
H1 .586 .115 .491 2.1 |
|
H2 .605 .230 .553 2.5 |
|
H3 .901 .381 .778 1.6 |
|
H4 .889 .373 .566 1.7 |
|
H5 .772 .536 .479 1.3 |
|
|
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|
| |
|
Phaunouxite |
|
Catti M, Ivaldi G |
|
Acta Crystallographica B39 (1983) 4-10 |
|
On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> |
|
Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0009785 |
|
12.563 12.181 6.205 88.94 91.67 113.44 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .1682 .5660 .3208 .0108 .0143 .0102 .0080 .0057 -.0009 -.0007 |
|
Ca2 .1084 .3371 .8407 .0108 .0152 .0104 .0067 .0069 .0009 .0010 |
|
Ca3 .1605 .9097 .4957 .0120 .0184 .0103 .0074 .0065 .0001 .0014 |
|
As1 .2598 .1854 .1645 .0097 .0119 .0096 .0075 .0050 .0008 .0004 |
|
As2 .0859 .6283 .7746 .0084 .0128 .0088 .0037 .0063 .0004 .0006 |
|
O1 .1814 .2015 -.0493 .018 .0250 .019 .011 .014 -.008 -.004 |
|
O2 .1683 .0845 .3344 .018 .024 .017 .014 .008 .003 .007 |
|
O3 .3226 .3166 .2967 .019 .025 .015 .017 .007 -.001 -.003 |
|
O4 .3633 .1436 .0786 .018 .013 .017 .024 .007 -.004 -.007 |
|
O5 -.0452 .6345 .8097 .012 .014 .013 .009 .008 .002 .000 |
|
O6 .0535 .4850 .7066 .013 .022 .006 .011 .005 -.004 -.003 |
|
O7 .1501 .7135 .5617 .012 .023 .011 .002 .008 .003 .004 |
|
O8 .1687 .6715 .9993 .014 .021 .016 .006 .007 .000 .001 |
|
Wat1 .3618 .7127 .3905 .029 .021 .035 .032 .012 -.005 -.013 |
|
Wat2 .2515 .4467 .5563 .019 .023 .019 .014 .012 .001 -.002 |
|
Wat3 .2759 .4839 .0635 .016 .012 .021 .014 .006 .006 .001 |
|
Wat4 .0554 .2158 .5053 .014 .021 .014 .008 .011 .001 .001 |
|
Wat5 -.0879 .1696 .8650 .018 .031 .017 .006 .008 .004 -.001 |
|
Wat6 .0719 .9804 .7864 .018 .025 .012 .016 .003 -.001 -.003 |
|
Wat7 .3377 .9390 .3182 .040 .032 .048 .039 .025 .016 .019 |
|
Wat8 .3003 .9697 .7735 .048 .059 .057 .027 .043 -.030 -.031 |
|
Wat9 .4023 .8017 .8229 .039 .029 .047 .040 .015 -.005 .007 |
|
Wat10 .4349 .3049 .7068 .032 .030 .031 .036 .010 .006 .008 |
|
Wat11 .4536 .5426 .7790 .027 .017 .036 .029 .003 .006 .003 |
|
|
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|
| |
|
Rauenthalite |
|
Catti M, Ivaldi G |
|
Acta Crystallographica B39 (1983) 4-10 |
|
On the topotactic dehydration Ca3(AsO4)2*11H2O (phaunouxite) -> |
|
Ca3(AsO4)2*10H2O (rauenthalite), and the structures of both minerals |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0009786 |
|
12.564 12.169 6.195 89.09 79.69 118.58 P-1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca1 .1852 .5871 .2560 .020 .023 .012 .024 .015 -.001 -.005 |
|
Ca2 .1258 .3560 .7921 .018 .020 .010 .023 .011 -.006 .000 |
|
Ca3 .1642 .9274 .4295 .018 .020 .013 .021 .012 -.009 -.006 |
|
As1 .2783 .2190 .0583 .018 .019 .010 .025 .011 -.009 -.004 |
|
As2 .0903 .6369 .7388 .016 .019 .009 .019 .010 -.009 -.005 |
|
O1 .195 .223 -.128 .021 |
|
O2 .179 .108 .261 .021 |
|
O3 .351 .361 .148 .018 |
|
O4 .381 .176 -.073 .022 |
|
O5 -.052 .621 .832 .014 |
|
O6 .064 .494 .674 .022 |
|
O7 .158 .732 .506 .023 |
|
O8 .176 .688 .929 .016 |
|
Wat1 .387 .765 .224 .031 |
|
Wat2 .289 .484 .453 .019 |
|
Wat3 .307 .523 -.057 .029 |
|
Wat4 .067 .227 .482 .020 |
|
Wat5 -.093 .160 .904 .019 |
|
Wat6 .071 .984 .760 .014 |
|
Wat7 .364 .986 .179 .024 |
|
Wat8 .315 .007 .647 .040 |
|
Wat9 .414 .850 .681 .035 |
|
Wat10 .486 .342 .445 .044 |
|
|
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|
| |
|
Cattiite |
|
Catti M, Franchini-Angela M, Ivaldi G |
|
Zeitschrift fur Kristallographie 155 (1981) 53-64 |
|
A case of polytypism in hydrated oxysalts: |
|
the crystal structure of Mg3(PO4)2*22H2O-II |
|
Locality: synthetic |
|
_database_code_amcsd 0010835 |
|
6.937 6.932 16.132 82.15 89.72 119.49 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg1 0 .5 0 .01470 .01395 .00124 .00718 -.00039 -.00060 |
|
Mg2 .6483 .2510 .34371 .01049 .01007 .00135 .00488 -.00013 -.00042 |
|
P .0031 .9632 .24028 .00842 .00944 .00125 .00453 -.00031 -.00073 |
|
O1 .9739 .9293 .3369 .01381 .00986 .00167 .00495 .00000 -.00002 |
|
O2 .1470 .2165 .2077 .01173 .01902 .00216 .00760 -.00107 -.00231 |
|
O3 .1173 .8372 .2137 .01312 .01268 .00187 .00767 -.00005 -.00108 |
|
O4 .7737 .8735 .2056 .01312 .01197 .00138 .00530 -.00036 -.00079 |
|
Ow1 .7765 .3162 .1055 .03590 .01338 .00177 .00767 .00104 -.00079 |
|
Ow2 .1703 .7771 .0582 .03245 .03452 .00187 .02720 -.00026 .00000 |
|
Ow3 .2045 .3862 .0472 .02623 .02254 .00207 .01185 .00208 -.00026 |
|
Ow4 .7473 .0684 .4254 .01242 .01973 .00315 .00906 -.00130 -.00369 |
|
Ow5 .7613 .5082 .4116 .01242 .01338 .00177 .00627 .00033 -.00063 |
|
Ow6 .9686 .4124 .2855 .02623 .01268 .00138 .00418 .00000 -.00105 |
|
Ow7 .5721 .4165 .2404 .01173 .01268 .00216 .00418 -.00099 .00034 |
|
Ow8 .3408 .1484 .4078 .01450 .01197 .00236 .00697 .00104 .00052 |
|
Ow9 .5020 .9672 .2855 .03383 .03311 .00167 .02790 .00156 .00158 |
|
Ow10 .6450 .8168 .0488 .01795 .02325 .00226 .00906 -.00078 -.00079 |
|
Ow11 .2786 .5280 .4150 .02140 .02184 .00207 .00906 -.00182 -.00105 |
|
H1 .722 .351 .134 |
|
H2 .756 .195 .130 |
|
H3 .130 .790 .107 |
|
H4 .237 .895 .033 |
|
H5 .190 .328 .098 |
|
H6 .249 .324 .022 |
|
H7 .820 .018 .402 |
|
H8 .717 .021 .470 |
|
H9 .850 .655 .388 |
|
H10 .762 .504 .459 |
|
H11 .000 .524 .264 |
|
H12 .038 .352 .257 |
|
H13 .432 .356 .232 |
|
H14 .629 .552 .237 |
|
H15 .207 .059 .384 |
|
H16 .332 .260 .412 |
|
H17 .588 .933 .256 |
|
H18 .384 .932 .259 |
|
H19 .519 .747 .055 |
|
H20 .692 .843 .095 |
|
H21 .361 .655 .393 |
|
H22 .174 .489 .390 |
|
|
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|
| |
|
Ca5H2(AsO4)4*5H2O |
| |
Catti M, Ivaldi G |
|
Zeitschrift fur Kristallographie 157 (1981) 119-130 |
|
Mechanism of the reaction Ca5H2(AsO4)4*9H2O (ferrarisite) -> |
|
Ca5H2(AsO4)4*5H2O) (dimorph of vladimirite), and structure of the latter phase |
|
Note: formed by dehydrating ferrarisite at 60 C |
|
Locality: Sainte-Marie-aux-Mines (Alsace), France |
|
_database_code_amcsd 0010836 |
|
8.286 6.673 9.743 86.58 111.10 99.74 P-1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
As1 .4621 .1278 .8103 .022 .007 .040 .008 .023 .005 |
|
As2 -.0476 .3509 .8099 .018 .005 .240 -.002 .015 -.003 |
|
Ca1 .6525 .6519 .9093 .016 .005 .048 -.003 .017 -.001 |
|
Ca2 .1172 .8458 .9150 .021 .008 .033 -.002 .020 -.002 |
|
Ca3 -.148 .304 .422 .5 .059 .040 .011 -.004 .014 -.037 |
|
O1 .466 .332 .901 .022 |
|
O2 .624 -.002 .900 .018 |
|
O3 .266 -.021 .756 .020 |
|
O4 .488 .207 .647 .029 |
|
O5 .095 .549 .783 .017 |
|
O6 .065 .182 .930 .014 |
|
O7 -.177 .419 .894 .023 |
|
O8 -.178 .232 .649 .016 |
|
Wat1 .434 .641 .653 .5 .035 |
|
Wat2 .817 .832 .720 .029 |
|
Wat3 -.072 .640 .524 .5 .058 |
|
Wat4 .137 .287 .540 .5 .036 |
|
|
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|
| |
|
Talmessite |
|
Catti M, Ferraris G, Ivaldi G |
| |
Bulletin de Mineralogie 100 (1977) 230-236 |
|
Hydrogen bonding in the crystalline state. Structure of talmessite, |
|
Ca2(Mg,Co)(AsO4)2*2H2O, and crystal chemistry of related minerals |
|
Locality: Bou-Azzer, Morocco |
|
_database_code_amcsd 0012065 |
|
5.874 6.943 5.537 97.3 108.7 108.1 P-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .2949 .7622 .6529 .007042 .007783 .007472 .004324 .004104 -.001003 |
|
Mg 0 0 0 .65 .010234 .010786 .012809 .005462 .003532 -.001697 |
|
Co 0 0 0 .35 .010234 .010786 .012809 .005462 .003532 -.001697 |
|
As .3341 .2460 .6703 .001972 .003984 .003008 .000986 .000955 -.001465 |
|
O1 .3420 .1272 .9217 .009577 .008703 .010577 .004476 .005345 .002545 |
|
O2 .2385 .0504 .3986 .008356 .009070 .007084 .005310 -.000955 -.004936 |
|
O3 .1550 .3916 .6412 .009953 .005516 .013876 .004779 .004677 .000771 |
|
O4 .6395 .3864 .7149 .008450 .008641 .014750 .001214 .007159 -.002236 |
|
Wat .9533 .2778 .0745 .006572 .006619 .003881 .003414 .002959 -.000154 |
|
|
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|
| |
|
Anapaite |
|
Catti M, Ferraris G, Ivaldi G |
| |
Bulletin de Mineralogie 102 (1979) 314-318 |
|
Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O: |
|
hydrogen bonding and relationships with the bihydrated phase |
|
_database_code_amcsd 0012067 |
|
6.447 6.816 5.898 101.64 104.24 70.76 P-1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca .34280 .20937 .70749 .00497 .00331 .00552 .00000 .00110 -.00124 |
|
Fe 0 0 0 .00371 .00473 .00685 .00026 .00184 -.00089 |
|
P .43302 .71811 .77170 .00294 .00276 .00467 .00026 .00110 -.00089 |
|
O1 .6806 .6255 .8844 .00350 .00479 .00669 .00078 .00133 -.00027 |
|
O2 .3121 .5514 .6789 .00624 .00380 .00794 -.00013 .00155 -.00276 |
|
O3 .3274 .8745 .9742 .00343 .00546 .00661 -.00183 .00169 -.00096 |
|
O4 .4082 .8467 .5739 .00582 .00374 .00708 .00157 .00147 -.00152 |
|
Ow1 .0981 .2196 .3098 .00455 .00632 .00825 .00059 .00206 -.00186 |
|
Ow2 -.0498 .2351 -.2356 .00560 .00589 .00801 .00111 .00081 -.00117 |
|
H1 -.022 .317 .330 4.1 |
|
H2 .177 .263 .239 5.7 |
|
H3 -.137 .192 -.355 3.0 |
|
H4 -.140 .352 -.187 4.7 |
|
|
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|
| |
|
Fluckite |
|
Catti M, Chiari G, Ferraris G |
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Bulletin de Mineralogie 103 (1980) 129-134 |
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Fluckite, CaMn(HAsO4)2*2H2O, a structure related |
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by pseudo-polytypism to krautite MnHAsO4*H2O |
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Locality: Sainte Marie-aux-Mines, Alsace, France |
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_database_code_amcsd 0012068 |
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8.459 7.613 6.968 82.21 98.25 95.86 P-1 |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca .1711 .1025 .8733 .0099 .0116 .0127 -.0022 .0035 .0007 |
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Mn .5764 .1525 .3386 .0133 .0139 .0152 .0006 .0029 .0010 |
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As1 .18007 .13538 .36460 .0104 .0097 .0097 .0018 .0012 .0019 |
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As2 .57539 .22993 .83841 .0104 .0074 .0108 .0000 .0006 .0023 |
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Oh1 .0563 .2882 .4134 .020 .018 .047 .000 .013 -.005 |
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O2 .0867 .0334 .1801 .016 .022 .012 -.009 .001 -.002 |
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O3 .2048 -.0012 .5742 .013 .018 .012 .002 .003 .006 |
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O4 .3436 .2623 .3049 .015 .014 .024 -.002 .005 .005 |
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O5 .3977 .3030 .8462 .013 .011 .024 .004 .008 .003 |
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O6 .6516 .1284 .0558 .020 .018 .011 .006 -.002 .001 |
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O7 .5710 .0998 .6623 .018 .010 .014 -.001 .006 .001 |
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Oh8 .7122 .4063 .7750 .014 .011 .042 -.001 .008 .001 |
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Ow1 .0502 .3720 .8579 .022 .021 .057 .007 .018 .011 |
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Ow2 .7084 .4091 .3621 .029 .023 .018 .001 .004 .004 |
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HOh1 -.023 .247 .424 5 |
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HOh8 .670 .481 .780 2 |
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Hw11 .066 .433 .760 12 |
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Hw12 -.021 .409 .879 5 |
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Hw21 .728 .418 .461 0 |
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Hw22 .667 .489 .299 6 |
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Ferrarisite |
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Catti M, Chiari G, Ferraris G |
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Bulletin de Mineralogie 103 (1980) 541-546 |
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The structure of ferrarisite, Ca5(HAsO4)2(AsO4)2*9H2O: |
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disorder, hydrogen bonding, and polymorphism with guerinite |
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Locality: Sainte Marie-aux-Mines, Alsace, France |
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_database_code_amcsd 0012071 |
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8.294 6.722 11.198 106.16 92.94 99.20 P-1 |
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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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Ca1 .68248 .61888 .92486 .0109 .0112 .0190 .0026 .0032 .0052 |
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Ca2 .14429 .80632 .92317 .0121 .0112 .0150 .0017 .0033 .0044 |
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Ca3 0 0 .5 .0211 .0292 .0130 .0049 .0042 .0059 |
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As1 .52429 .05829 .84251 .0099 .0099 .0137 .0018 .0021 .0047 |
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As2 .00723 .26663 .83694 .010 .0095 .0119 .0017 .0032 .0042 |
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O1 .4977 .2986 .9207 .0138 .0093 .0253 .0050 .0070 .0055 |
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O2 .6562 -.0360 .9197 .0152 .0133 .0203 .0048 -.0019 .0085 |
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O3 .3459 -.1116 .7934 .0115 .0160 .0182 -.0008 .0013 .0041 |
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Oh4 .5964 .0666 .7006 .0145 .0354 .0169 .0010 .0033 .0105 |
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O5 .1501 .4493 .8080 .0198 .0133 .0218 -.0002 .0083 .0061 |
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O6 .0847 .1522 .9389 .0127 .0121 .0153 .0060 .0002 .0064 |
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O7 -.1465 .3721 .9066 .0143 .0154 .020 .0080 .0066 .0063 |
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O8 -.0725 .0764 .7029 .0212 .0172 .0119 .0004 .0026 .0023 |
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Ow1 .4747 .5309 .7443 .0226 .0190 .0293 .0024 .0014 .0087 |
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Ow2 .8929 .7139 .7724 .0278 .0155 .0237 .0044 .0013 .0082 |
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Ow3 .1105 .3627 .5552 .064 .046 .033 -.017 .001 .014 |
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Ow4 .2554 -.0531 .5718 .041 .132 .032 .043 .004 .028 |
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Wat5 .6911 .4288 .5697 .5 .057 .019 .03 .002 .03 .006 |
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HOh4 .69 .081 .712 .038 |
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Hw1 .381 .471 .777 .038 |
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Hw21 .901 .843 .747 .038 |
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Hw22 .876 .596 .706 .038 |
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Hw31 .212 .447 .514 .038 |
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Hw32 .133 .429 .647 .038 |
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Hw4 .253 -.068 .657 .038 |
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Bi Mn O6 Pb Sr2 |
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Levy D, Fu W, Ijdo D, Catti M |
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Solid State Communications 92 (1994) 659-663 |
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Crystal structure of Bi Pb Sr2 Mn O6 by powder neutron diffraction |
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_cod_database_code 1008677 |
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_database_code_amcsd 0016563 |
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5.3204 5.3796 23.71399 90 90 90 Amaa |
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atom x y z occ |
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Mn1 0 .25 .25 |
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Bi1 0 .2496 .0609 .5 |
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Pb1 0 .2496 .0609 .5 |
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Sr1 0 .7468 .1710 |
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O1 .25 0 .2470 |
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O2 0 .2629 .1519 |
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O3 .3978 .1525 .0653 .5 |
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Newberyite |
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Bartl H, Catti M, Joswig W, Ferraris G |
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Tschermaks Mineralogische und Petrographische Mitteilungen 32 (1983) 187-194 |
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Investigation of the crystal structure of newberyite, MgHPO4*3H2O, by single |
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crystal neutron diffraction |
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Locality: synthetic |
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_database_code_amcsd 0015697 |
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10.203 10.678 10.015 90 90 90 Pbca |
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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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P -.0091 .1328 .1536 .0061 .0097 .0089 .0001 .0006 .0001 |
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Mg .2972 .2468 .0862 .0059 .0101 .0083 -.0004 -.0002 .0016 |
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O1 -.0881 .1995 .2575 .0142 .0184 .0135 .0026 .0044 -.0046 |
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O2 -.0517 .1615 .0100 .0108 .0168 .0094 .0038 -.0011 -.0008 |
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O3 .1386 .1533 .1678 .0067 .0172 .0117 -.0028 -.0014 .0026 |
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O4 -.0337 -.0129 .1781 .0153 .0105 .0177 -.0016 .0057 .0000 |
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Ow1 .1670 .3131 -.0616 .0130 .0310 .0142 -.0036 -.0033 .0061 |
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Ow2 .2495 .4131 .1895 .0160 .0128 .0237 .0002 .0067 -.0025 |
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Ow3 .3540 .0926 -.0327 .0350 .0151 .0195 -.0003 .0043 -.0040 |
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H1 .1779 .3193 -.1573 .0407 .0371 .0215 -.0018 .0010 .0024 |
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H2 .0799 .2788 -.0497 .0199 .0578 .0404 -.0097 -.0033 .0079 |
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H3 .2913 .4935 .1766 .0293 .0234 .0343 -.0052 .0038 -.0002 |
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H4 .1663 .4306 .2310 .0227 .0290 .0362 .0027 .0085 -.0020 |
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H5 .3522 .1069 -.1252 .0769 .0425 .0290 .0042 .0052 -.0038 |
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H6 .3461 .0042 -.0203 .0645 .0248 .0487 -.0010 .0031 .0021 |
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H7 -.0026 -.0700 .1052 .0262 .0190 .0289 -.0010 .0045 -.0011 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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