American Mineralogist Crystal Structure Database

19 matching records for this search.

Ylid
 
Christensen A T, Thom E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=581
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
H15   .19930 -.03881 .80885 2.60
H16   .30718 -.19207 .75411 4.05
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
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
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=41&spage=1009
Acta Crystallographica C41 (1985) 1009-1011
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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Wickmanite
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Christensen A N, Hazell R G
 
Acta Chemica Scandinavica 23 (1969) 1219-1224
Hydrothermal preparation of hydroxy stannates.
The crystal structure of MnSn(OH)6
Locality: synthetic
_database_code_amcsd 0020384
7.885 7.885 7.885 90 90 90 *Pn3
.25 .25 .25
atom    x    y    z Biso
Mn      0    0    0  .85
Sn     .5   .5   .5  .49
OH   .081 .930 .255 1.59
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Osbornite
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Christensen A
 
Acta Chemica Scandinavica 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 1100037
_database_code_amcsd 0018230
4.239 4.239 4.239 90 90 90 Fm3m
atom  x  y  z occ
Ti1   0  0  0
N1   .5 .5 .5  .9
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Khamrabaevite
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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
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
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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
atom  x  y  z occ
Ti    0  0  0
N    .5 .5 .5  .9
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Bassanite
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Bezou C, Christensen A N, Cox D, Lehmann M, Nonat A
 
Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43-48
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
Note: CaSO4*0.5H2O
Locality: synthetic
_database_code_amcsd 0019823
12.01917 6.93028 12.66972 90 90.2348 90 I2
atom      x      y     z Biso
Ca1       0  .1191    .5  .45
Ca2   .7238  .2817 .8217  .31
Ca3   .2678  .3246 .6709  .14
Ca4       0  .1397     0  .15
S1   -.0024  .1239 .7385  .89
S2    .7178  .2821 .5840  .94
S3    .2666  .2935 .9231  .89
O11   .0601  .2767 .6792 1.48
O12   .0615  .0144 .8137 1.65
O21  -.0809  .2283 .8106 1.40
O22  -.0727 -.0321 .6898 1.54
O31   .7404  .4321 .6647 1.40
O32   .6341  .3644 .5093 1.33
O33   .8135  .2615 .5116 1.31
O34   .6996  .0927 .6372 1.40
O41   .2382  .4472 .8459 1.71
O42   .3678  .3383 .9874 1.03
O43   .1910  .2122 .0033 1.13
O44   .3029  .1441 .8460  1.2
Ow2   .0599  .5988 .3421 1.03
Ow1       0  .4555     0 1.67
H1    .0522  .5552 .0380 4.59
H2   -.0343  .6035 .4086 5.46
H3    .0838  .4869 .2861 5.48
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Bassanite
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Bezou C, Christensen A N, Cox D, Lehmann M, Nonat A
 
Comptes Rendus de l'Academie des Sciences Paris 312 (1991) 43-48
Structures cristallines de CaSO4,0,5H2O et CaSO4,0,6H2O
Note: CaSO4*0.6H2O
Locality: synthetic
_database_code_amcsd 0019824
11.9991 6.9254 6.3766 90 90.00 90 C2
atom      x      y     z occ Biso
Ca1   .2743  .1818 .6550       .4
Ca2       0      0     0      .38
S1        0      0    .5      .71
S2    .2684  .1543 .1642      .84
O1    .0566  .8678 .3524     1.66
O2   -.0905  .1059 .3929     1.47
O3    .2424  .3183 .3066     1.66
O4    .3657  .1720 .0234     1.71
O5    .1962  .0651 .0008     1.78
O6    .2981 -.0163 .2946     1.64
Ow7   .0556  .4846 .2947  .9 2.18
H1    .0584  .3479 .3508  .9 7.40
H2   -.0030  .4923 .1802  .9 9.31
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Grimaldiite
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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 0013343
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
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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
2.985 2.985 13.48 90 90 120 R3m
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
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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 0013345
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
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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
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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
12.0777 6.9723 6.3040 90 90 90 C222
atom     x     y     z Biso
Ca2    .25   .25 .6664 1.60
Ca4      0     0     0  .62
S2       0     0    .5  .73
S4     .25   .25 .1648  .56
O12  .0713 .8842 .3548  .69
O41  .2267 .4152 .3049  .18
O42  .3494  .274 .0292 1.01
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Bassanite
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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
Ca2   .720  .164 .158   .5
Ca3   .263  .206 .336   .4
Ca4      0     0    0   .3
S2    .001  .003 .254   .8
S3    .724  .172 .418   .8
S4    .275  .183 .086   .9
O11   .076  .144 .309  1.0
O12   .066 -.130 .186   .9
O21  -.069  .108 .176  1.0
O22  -.063 -.111 .331   .9
O31   .737  .306 .330   .9
O32   .635  .227 .495  1.0
O33   .824  .157 .485  1.0
O34   .700 -.016 .365  1.0
O41   .236  .349 .147  1.1
O42   .378  .241 .028   .6
O43   .196  .099 .009   .7
O44   .300  .043 .169   .8
Wat2  .044  .481 .650  2.5
Wat1     0  .347    0  2.2
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Bassanite
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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
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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
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Bassanite
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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
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Pernet M, Berthet-Colominas C, Alario-Franco M, Christensen A
 
Physica Status Solidi A43 (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
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Guyanaite
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Pernet M, Berthet-Colominas C, Alario-Franco M, Christensen A
 
Physica Status Solidi A43 (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
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Total number of retrieved datasets: 19
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