|
Ylid |
| |
Christensen A T, Thom E |
 |
Acta Crystallographica B27 (1971) 581-586 |
|
The crystal structure of 2-dimenthylsulfuranylidene-1,3-indanedione |
|
_database_code_amcsd 0009387 |
|
18.331 9.012 5.949 90 90 90 P2_12_12_1 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
C1 .10008 -.05523 .18330 .00230 .00917 .02048 -.00018 -.00039 -.00088 |
|
C2 .07783 -.12614 .38522 .00204 .00901 .02091 .00034 .00068 .00014 |
|
C3 .12478 -.24872 .43920 .00209 .00803 .02521 -.00010 -.00009 -.00069 |
|
C4 .18203 -.24824 .26019 .00206 .00797 .02790 -.00025 .00043 -.00144 |
|
C5 .24261 -.33758 .23448 .00226 .01006 .03927 .00027 .00100 -.00065 |
|
C6 .28770 -.31158 .05134 .00245 .01209 .04930 -.00013 .00321 -.00578 |
|
C7 .27250 -.20004 .89875 .00294 .01357 .03581 -.00063 .00394 -.00410 |
|
C8 .21165 -.10923 .92521 .00282 .01231 .02557 -.00034 .00194 -.00153 |
|
C9 .16740 -.13548 .10749 .00215 .00905 .02189 -.00066 .00050 -.00251 |
|
O10 .07282 .05253 .08495 .00342 .01228 .02408 .00142 .00055 .00405 |
|
O11 .12074 -.33904 .59239 .00320 .01089 .03242 .00089 .00162 .00559 |
|
S12 .00963 -.06841 .55985 .00222 .00791 .02098 .00043 .00142 .00181 |
|
C13 -.07276 -.07369 .40039 .00227 .01419 .04838 .00015 -.00130 -.00289 |
|
C14 .02129 .12778 .58522 .00392 .00849 .02839 -.00001 .00204 -.00326 |
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H15 .19930 -.03881 .80885 2.60 |
|
H16 .30718 -.19207 .75411 4.05 |
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H17 .33384 -.37029 .02650 2.08 |
|
H18 .25517 -.41118 .35533 4.39 |
|
H19 .02535 .16566 .42299 2.21 |
|
H20 .07654 .14432 .68686 3.27 |
|
H21 -.02535 .16008 .67677 1.54 |
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H22 -.08700 -.16705 .36148 3.44 |
|
H23 -.11177 -.03064 .51986 6.11 |
|
H24 -.06271 -.03427 .24319 2.45 |
|
|
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|
| |
|
N Ti2 |
| |
Christensen A, Alamo A, Landesman J |
|
Acta Crystallographica C41 (1985) 1009-1011 |
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Structure of vacancy-ordered titanium heminitride delta-Ti2 N by |
|
powder neutron diffraction |
|
_cod_database_code 1100030 |
|
_database_code_amcsd 0018226 |
|
4.1493 4.1493 8.7858 90 90 90 *I4_1/amd |
|
0 -.25 .125 |
|
atom x y z occ |
|
Ti1 0 .75 .8890 |
|
N1 0 .75 .125 .932 |
|
N2 0 .75 .625 .068 |
|
|
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|
| |
|
Osbornite |
 |
Christensen A |
| |
Acta Chemica Scandinavica 32 (1978) 89-90 |
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The temperature factor parameters of some transition metal carbides and |
|
nitrides by single crystal X-ray and neutron diffraction |
|
_cod_database_code 1100037 |
|
_database_code_amcsd 0018230 |
|
4.239 4.239 4.239 90 90 90 Fm3m |
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atom x y z occ |
|
Ti1 0 0 0 |
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N1 .5 .5 .5 .9 |
|
|
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|
| |
|
Khamrabaevite |
|
Christensen A N |
| |
Acta Chemica Scandinavica A32 (1978) 89-90 |
|
The temperature factor parameters of some transition metal carbides and |
|
nitrides by single crystal X-ray and neutron diffraction |
|
Locality: synthetic |
|
_database_code_amcsd 0011949 |
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4.328 4.328 4.328 90 90 90 Fm3m |
|
atom x y z Biso |
|
Ti 0 0 0 .26 |
|
C .5 .5 .5 .44 |
|
|
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|
| |
|
Osbornite |
|
Christensen A |
| |
Acta Physicochimica (USSR) 32 (1978) 89-90 |
|
The temperature factor parameters of some transition metal carbides and |
|
nitrides by single crystal X-ray and neutron diffraction |
|
_cod_database_code 1101046 |
|
_database_code_amcsd 0018282 |
|
4.239 4.239 4.239 90 90 90 Fm3m |
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atom x y z occ |
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Ti 0 0 0 |
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N .5 .5 .5 .9 |
|
|
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|
| |
|
Grimaldiite |
|
Christensen A N, Hansen P, Lehmann M S |
| |
Journal of Solid State Chemistry 21 (1977) 325-329 |
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Isotope effects in the bonds of alpha-CrOOH and alpha-CrOOD |
|
Locality: synthetic |
|
_database_code_amcsd 0013343 |
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2.985 2.985 13.48 90 90 120 R-3m |
|
atom x y z occ Biso |
|
Cr 0 0 0 .25 |
|
O 0 0 .4049 .25 |
|
D 0 0 .4803 .5 .25 |
|
|
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|
| |
|
Grimaldiite |
|
Christensen A N, Hansen P, Lehmann M S |
| |
Journal of Solid State Chemistry 21 (1977) 325-329 |
|
Isotope effects in the bonds of alpha-CrOOH and alpha-CrOOD |
|
Locality: synthetic |
|
_database_code_amcsd 0013344 |
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2.985 2.985 13.48 90 90 120 R3m |
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atom x y z Biso |
|
Cr 0 0 0 .54 |
|
O2 0 0 .6000 .54 |
|
Oh1 0 0 .4091 .54 |
|
D 0 0 .4868 .54 |
|
|
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|
| |
|
Grimaldiite |
|
Christensen A N, Hansen P, Lehmann M S |
| |
Journal of Solid State Chemistry 21 (1977) 325-329 |
|
Isotope effects in the bonds of alpha-CrOOH and alpha-CrOOD |
|
Locality: synthetic |
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Sample: T = 300 K |
|
_database_code_amcsd 0013345 |
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2.979 2.979 13.37 90 90 120 R-3m |
|
atom x y z occ Biso |
|
Cr 0 0 0 .26 |
|
O 0 0 .4079 .26 |
|
H 0 0 .4757 .5 .26 |
|
|
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|
| |
|
Grimaldiite |
|
Christensen A N, Hansen P, Lehmann M S |
| |
Journal of Solid State Chemistry 21 (1977) 325-329 |
|
Isotope effects in the bonds of alpha-CrOOH and alpha-CrOOD |
|
Locality: synthetic |
|
Sample: T = 300 K |
|
_database_code_amcsd 0013346 |
|
2.979 2.979 13.37 90 90 120 R3m |
|
atom x y z Biso |
|
Cr 0 0 0 .31 |
|
O2 0 0 .6075 .31 |
|
Oh1 0 0 .4246 .31 |
|
H 0 0 .4903 .31 |
|
|
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|
| |
|
Anhydrite |
|
Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
| |
Journal of Solid State Chemistry 117 (1995) 165-176 |
|
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
|
by powder diffraction methods |
|
Locality: Maurienne, France |
|
_database_code_amcsd 0013866 |
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12.0777 6.9723 6.3040 90 90 90 C222 |
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atom x y z Biso |
|
Ca2 .25 .25 .6664 1.60 |
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Ca4 0 0 0 .62 |
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S2 0 0 .5 .73 |
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S4 .25 .25 .1648 .56 |
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O12 .0713 .8842 .3548 .69 |
|
O41 .2267 .4152 .3049 .18 |
|
O42 .3494 .274 .0292 1.01 |
|
|
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|
| |
|
Bassanite |
|
Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
| |
Journal of Solid State Chemistry 117 (1995) 165-176 |
|
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
|
by powder diffraction methods |
|
Locality: Maurienne, France |
|
Sample: SH1, X-ray diffraction |
|
_database_code_amcsd 0013867 |
|
12.0317 6.9272 12.6711 90 90.27 90 I2 |
|
atom x y z Biso |
|
Ca1 0 .003 .5 .5 |
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Ca2 .720 .164 .158 .5 |
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Ca3 .263 .206 .336 .4 |
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Ca4 0 0 0 .3 |
|
S2 .001 .003 .254 .8 |
|
S3 .724 .172 .418 .8 |
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S4 .275 .183 .086 .9 |
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O11 .076 .144 .309 1.0 |
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O12 .066 -.130 .186 .9 |
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O21 -.069 .108 .176 1.0 |
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O22 -.063 -.111 .331 .9 |
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O31 .737 .306 .330 .9 |
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O32 .635 .227 .495 1.0 |
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O33 .824 .157 .485 1.0 |
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O34 .700 -.016 .365 1.0 |
|
O41 .236 .349 .147 1.1 |
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O42 .378 .241 .028 .6 |
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O43 .196 .099 .009 .7 |
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O44 .300 .043 .169 .8 |
|
Wat2 .044 .481 .650 2.5 |
|
Wat1 0 .347 0 2.2 |
|
|
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|
| |
|
Bassanite |
|
Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
| |
Journal of Solid State Chemistry 117 (1995) 165-176 |
|
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
|
by powder diffraction methods |
|
Locality: Maurienne, France |
|
Sample: SH1, neutron Diffraction |
|
_database_code_amcsd 0013868 |
|
12.0317 6.9269 12.6712 90 90.27 90 I2 |
|
atom x y z Biso |
|
Ca1 0 .015 .5 .5 |
|
Ca2 .718 .177 .157 .6 |
|
Ca3 .263 .218 .337 .7 |
|
Ca4 0 0 0 .7 |
|
S2 -.002 .024 .253 .9 |
|
S3 .723 .191 .417 1.0 |
|
S4 .276 .204 .087 1.0 |
|
O11 .072 .156 .315 1.3 |
|
O12 .063 -.102 .181 1.3 |
|
O21 -.079 .130 .180 1.1 |
|
O22 -.065 -.105 .325 1.1 |
|
O31 .738 .338 .333 1.3 |
|
O32 .629 .232 .489 1.2 |
|
O33 .825 .180 .486 1.3 |
|
O34 .706 -.003 .365 1.3 |
|
O41 .226 .364 .148 1.3 |
|
O42 .376 .244 .022 1.2 |
|
O43 .194 .131 .007 1.2 |
|
O44 .299 .042 .161 1.2 |
|
Ow2 .049 .503 .650 2.6 |
|
Ow1 0 .349 0 2.5 |
|
H1 -.049 .436 .039 5.3 |
|
H2 -.021 .567 .659 5.6 |
|
H3 .049 .400 .703 5.5 |
|
|
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|
| |
|
Bassanite |
|
Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
| |
Journal of Solid State Chemistry 117 (1995) 165-176 |
|
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
|
by powder diffraction methods |
|
Locality: Maurienne, France |
|
Sample: SH2, X-ray diffraction |
|
_database_code_amcsd 0013869 |
|
11.9845 6.9292 12.7505 90 90 90 I2 |
|
atom x y z occ Biso |
|
Ca1 0 .026 .5 .8 |
|
Ca2 .722 .178 .166 .2 |
|
Ca3 .270 .187 .322 .4 |
|
Ca4 0 0 0 .7 |
|
S2 .007 .009 .247 .7 |
|
S3 .724 .168 .408 .7 |
|
S4 .273 .177 .085 .7 |
|
O11 .074 .121 .304 1.0 |
|
O12 .058 .899 .182 1.0 |
|
O21 -.082 .113 .187 1.0 |
|
O22 -.044 .875 .324 1.0 |
|
O31 .743 .344 .343 .9 |
|
O32 .629 .236 .479 1.0 |
|
O33 .813 .174 .489 1.0 |
|
O34 .697 -.022 .354 1.0 |
|
O41 .183 .312 .124 1.1 |
|
O42 .368 .248 .018 .6 |
|
O43 .199 .147 -.007 .7 |
|
O44 .296 .053 .181 .9 |
|
Wat2 .426 -.001 .345 .9 1.7 |
|
Wat1 .542 -.023 .129 .9 1.2 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Bassanite |
|
Bezou C, Nonat A, Mutin J C, Christensen A N, Lehmann M S |
| |
Journal of Solid State Chemistry 117 (1995) 165-176 |
|
Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) |
|
by powder diffraction methods |
|
Locality: Maurienne, France |
|
Sample: SH2, neutron Diffraction |
|
_database_code_amcsd 0013870 |
|
11.9845 6.9292 12.7505 90 90 90 I2 |
|
atom x y z occ Biso |
|
Ca1 0 .000 .5 .6 |
|
Ca2 .723 .139 .141 .7 |
|
Ca3 .259 .189 .341 .7 |
|
Ca4 0 0 0 .3 |
|
S2 -.001 .007 .244 .7 |
|
S3 .718 .163 .405 .7 |
|
S4 .276 .162 .091 .7 |
|
O11 .087 .109 .301 1.6 |
|
O12 .089 -.088 .177 1.7 |
|
O21 -.049 .110 .156 1.7 |
|
O22 -.066 .861 .314 1.7 |
|
O31 .732 .308 .319 1.7 |
|
O32 .621 .214 .474 1.6 |
|
O33 .804 .147 .490 1.6 |
|
O34 .697 -.035 .360 1.7 |
|
O41 .232 .320 .161 1.6 |
|
O42 .376 .199 .025 1.6 |
|
O43 .186 .120 .012 1.6 |
|
O44 .295 -.008 .163 1.7 |
|
Ow2 .455 .024 .329 .9 1.9 |
|
Ow1 .556 -.004 .167 .9 2.3 |
|
H1 .515 .031 .382 .9 3.6 |
|
H2 .469 -.095 .288 .9 4.4 |
|
H3 .500 .087 .191 .9 1.4 |
|
H4 .548 .884 .212 .9 6.7 |
|
|
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|
| |
|
Guyanaite |
|
Pernet M, Berthet-Colominas C, Alario-Franco M, Christensen A |
| |
Physica Status Solidi, Sectio A: Applied Research 43 (1977) 81-88 |
|
Etude par diffraction neutronique de l'oxyhydroxyde de chrome beta-CrO OH |
|
_cod_database_code 1008756 |
|
_database_code_amcsd 0016633 |
|
4.858 4.292 2.955 90 90 90 P2_1nm |
|
atom x y z |
|
Cr1 0 .262 0 |
|
O1 .345 .509 0 |
|
O2 .636 .015 0 |
|
H1 .473 .215 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Guyanaite |
|
Pernet M, Berthet-Colominas C, Alario-Franco M, Christensen A |
| |
Physica Status Solidi, Sectio A: Applied Research 43 (1977) 81-88 |
|
Etude par diffraction neutronique de l'oxyhydroxyde de chrome beta-CrO OH |
|
_cod_database_code 1008763 |
|
_database_code_amcsd 0016640 |
|
4.858 4.292 2.955 90 90 90 P2_1nm |
|
atom x y z |
|
Cr1 0 .262 0 |
|
O1 .345 .509 0 |
|
O2 .636 .015 0 |
|
H1 .473 .215 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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