American Mineralogist Crystal Structure Database

23 matching records for this search.

Chondrodite
Download hom/chondrodite.pdf
Kunz M, Lager G A, Burgi H B, Fernandez-Diaz M T
 
Physics and Chemistry of Minerals 33 (2006) 17-27
High-temperature single-crystal neutron diffraction
study of natural chondrodite
Locality: Tilly Foster Mine, Brewster, New York
Sample: T = 500 K
_database_code_amcsd 0009017
4.7375 10.2920 7.8897 109.071 90 90 P2_1/b
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1      .5      0     .5 .88  .0081  .0064  .0086  .0078  .0010  .0013  .0006
Fe1      .5      0     .5 .12  .0081  .0064  .0086  .0078  .0010  .0013  .0006
Mg2   .0104 .17338 .30720     .00747  .0074  .0069  .0085  .0003 -.0001  .0031
Mg3   .4917 .88608 .07902     .00810  .0083  .0085  .0078 -.0001 -.0007  .0031
Si    .0764 .14428 .70407      .0053  .0037  .0062  .0060 -.0001 -.0001  .0019
O1    .7794 .00060 .29406     .00778  .0074  .0064  .0101  .0002  .0003  .0035
O2    .7267 .24097 .12552     .00803  .0072  .0075  .0075 -.0002  .0006 -.0002
O3    .2235 .16901 .52906     .00783  .0070  .0103  .0072 -.0003  .0001  .0043
O4   .26390 .85468 .29459     .00763  .0043  .0094  .0091 -.0001  .0001  .0028
Oh5    .247  .0532  .0922 .43  .0100  .0097  .0094  .0104  .0005  .0017  .0027
H     .0899  .0139  .0197 .43  .0272   .018   .030   .028 -.0038 -.0057  .0025
F     .2686  .0592  .1038 .57  .0100  .0097  .0094  .0104  .0005  .0017  .0027
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Chondrodite
Download hom/chondrodite.pdf
Kunz M, Lager G A, Burgi H B, Fernandez-Diaz M T
 
Physics and Chemistry of Minerals 33 (2006) 17-27
High-temperature single-crystal neutron diffraction
study of natural chondrodite
Locality: Tilly Foster Mine, Brewster, New York
Sample: T = 700 K
_database_code_amcsd 0009018
4.7426 10.3082 7.9010 109.072 90 90 P2_1/b
atom      x      y      z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1      .5      0     .5 .88  .0112  .0089  .0122  .0105  .0017  .0019  .0010
Fe1      .5      0     .5 .12  .0112  .0089  .0122  .0105  .0017  .0019  .0010
Mg2   .0106 .17317 .30750     .01029  .0101  .0096  .0117  .0005 -.0002  .0043
Mg3   .4913 .88585 .07874     .01097  .0111  .0114  .0107 -.0001 -.0012  .0040
Si    .0764 .14429 .70404     .00703  .0047  .0082  .0079 -.0002 -.0000  .0022
O1   .77955 .00036 .29422     .01037  .0097  .0085  .0137  .0002  .0004  .0047
O2   .72627 .24116 .12571     .01072  .0094  .0102  .0100 -.0003  .0008 -.0001
O3   .22333 .16910 .52937     .01046  .0089  .0142  .0097 -.0003  .0003  .0058
O4   .26330 .85451 .29455     .01019  .0054  .0128  .0122 -.0001  .0002  .0039
Oh5    .247  .0531  .0923 .43  .0135  .0129  .0130  .0144  .0010  .0026  .0041
H     .0907  .0141  .0201 .43  .0344   .023   .039   .035 -.0055 -.0075   .004
F     .2685  .0589  .1038 .57  .0135  .0129  .0130  .0144  .0010  .0026  .0041
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Chondrodite
Download hom/chondrodite.pdf
Kunz M, Lager G A, Burgi H B, Fernandez-Diaz M T
 
Physics and Chemistry of Minerals 33 (2006) 17-27
High-temperature single-crystal neutron diffraction
study of natural chondrodite
Locality: Tilly Foster Mine, Brewster, New York
Sample: T = 900 K
_database_code_amcsd 0009019
4.7501 10.3297 7.91912 109.048 90 90 P2_1/b
atom     x      y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg1     .5      0     .5 .88 .0144  .0105  .0161  .0141  .0020  .0023  .0016
Fe1     .5      0     .5 .12 .0144  .0105  .0161  .0141  .0020  .0023  .0016
Mg2  .0106 .17278  .3077     .0128  .0122  .0127  .0144  .0007 -.0004  .0055
Mg3  .4910 .88556  .0785     .0137  .0130  .0151  .0134 -.0003 -.0015  .0052
Si   .0766 .14445  .7039     .0087  .0050  .0104  .0105 -.0002 -.0002  .0031
O1   .7800 .00004 .29439     .0128  .0115  .0109  .0169  .0006  .0007  .0057
O2   .7259 .24156 .12591     .0135  .0111  .0133  .0127 -.0004  .0010 -.0006
O3   .2233 .16916 .52968     .0130  .0106  .0183  .0118 -.0005  .0005  .0074
O4   .2626 .85449 .29471     .0128  .0059  .0170  .0154 -.0001  .0004  .0050
Oh5   .247  .0529  .0921 .43 .0172  .0155  .0172  .0188  .0010  .0031  .0056
H    .0924  .0146  .0215 .43 .0410   .029   .044   .042  -.006  -.007   .004
F    .2693  .0589  .1043 .57 .0172  .0155  .0172  .0188  .0010  .0031  .0056
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Ti(HPO4)2*(H2O)
 
Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Rodriguez J, Fernandez-Diaz M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=52&spage=896
Acta Crystallographica B52 (1996) 896-898
Neutron powder diffraction study of alpha-Ti(HPO4)2*(H2O) and
alpha-Hf(HPO4)2*(H2O); H-atom positions
_cod_database_code 1006111
_database_code_amcsd 0009897
8.6110 4.9933 16.1507 90 110.206 90 P2_1/c
atom      x      y     z
Ti1   .7588   .243 .5103
P1   -.0001   .746 .6090
P2    .4680   .236 .6014
O1    .1149  .8320 .5580
O2   -.0657  .4656 .5903
O3    .8548  .9502 .5906
O4    .0962  .7610 .7105
O5    .3223  .4344 .5537
O6    .4220 -.0463 .5648
O7    .6332  .3299 .5875
O8    .5117  .2529 .7033
O9    .2553  .2240 .7617
H1    .4133   .245 .7235
H2    .1440   .943 .7289
H3    .1948   .390 .7548
H4    .3083   .233 .8353
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Hf(HPO4)2*(H2O)
 
Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Rodriguez J, Fernandez-Diaz M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=52&spage=896
Acta Crystallographica B52 (1996) 896-898
Neutron powder diffraction study of alpha-Ti(HPO4)2*(H2O) and
alpha-Hf(HPO4)2*(H2O); H-atom positions
_cod_database_code 1006112
_database_code_amcsd 0009898
8.9955 5.2439 16.224 90 111.234 90 P2_1/c
atom      x     y     z
Hf1   .7373 .2519 .4853
P1   -.0238  .753 .6095
P2    .4976  .234 .6129
O1    .1231  .813 .5968
O2   -.0830  .472 .5713
O3    .8339  .939 .5610
O4    .0120  .746 .7067
O5    .3639  .447 .5901
O6    .4287 -.017 .5955
O7    .5981  .303 .5571
O8    .6004  .259 .7110
O9    .2370  .222 .7406
H1    -.100  .811 .7167
H2     .659  .076 .7282
H3     .294  .079  .763
H4     .212  .221 .6681
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H4 O11 P2 Ti2
 
Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Fernandez-Diaz M, Dooryhee E
 
European Journal of Solid State and Inorganic Chemistry 34 (1997) 1237-1247
Crystal structure, including H-atom positions, of Ti2 O (P O4)2 (H2 O)2
determined from synchrotron X-ray and neutron powder data
_cod_database_code 1008806
_database_code_amcsd 0016677
5.1147 8.8258 9.6627 73.323 86.173 86.330 P-1
atom     x     y     z
Ti1   .256  .264  .661
Ti2   .944  .123  .202
P1    .782  .335  .431
P2    .739  .177  .885
O1    .049  .299  .494
O2    .299  .494  .617
O3    .478  .244  .831
O4    .566  .246  .544
O5   -.051  .280  .789
O6    .226  .047  .704
O7    .794  .264  .301
O8     .75  .198  .036
O9    .209 -.008  .116
O10   .206  .312  .079
O11   .239  .079  .357
H1    .171  .320 -.027
H2    .400  .297  .078
H3    .603 -.011  .641
H4    .240  .137  .429
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Nd2 Ni O4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J, Fernandez F, Saez-Puche R
 
Europhysics Letters 11 (1990) 261-268
Structural phase transitions and three-dimensional magnetic ordering in
the Nd2NiO4 oxide
_cod_database_code 1006025
_database_code_amcsd 0012639
5.3876 5.5883 12.135 90 90 90 Bmab
atom   x     y      z
Ni1    0     0      0
Nd1    0 -.015  .3632
O1   .25   .25 -.0179
O2     0  .063  .1794
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Nd2 Ni O4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J, Fernandez F, Saez-Puche R
 
Europhysics Letters 11 (1990) 261-268
Structural phase transitions and three-dimensional magnetic ordering in
the Nd2NiO4 oxide
_cod_database_code 1006026
_database_code_amcsd 0012640
5.37325 5.5913 12.0976 90 90 90 Bmab
atom   x      y      z
Ni1    0      0      0
Nd1    0 -.0173  .3630
O1   .25    .25 -.0177
O2     0  .0652  .1806
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Nd2 Ni O4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J, Fernandez F, Saez-Puche R
 
Europhysics Letters 11 (1990) 261-268
Structural phase transitions and three-dimensional magnetic ordering in
the Nd2NiO4 oxide
_cod_database_code 1006027
_database_code_amcsd 0012641
5.480 5.480 12.057 90 90 90 *P4_2/ncm
.25 -.25 .25
atom      x      y      z
Ni1       0      0      0
Nd1  -.0121 -.0121  .3641
O1      .25    .25 -.0298
O2    .0508  .0508  .1785
O3      .75    .25      0
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La2NiO4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J
 
Journal of Physics: Condensed Matter 3 (1991) 3215-3234
Neutron diffraction study on structural and magnetic properties of La2NiO4
_cod_database_code 1006042
_database_code_amcsd 0013263
5.4618 5.4967 12.561 90 90 90 Bmab
atom   x     y      z
La1    0 -.012  .3657
Ni1    0     0      0
O1   .25   .25 -.0160
O2     0  .053   .179
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La2NiO4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J
 
Journal of Physics: Condensed Matter 3 (1991) 3215-3234
Neutron diffraction study on structural and magnetic properties of La2NiO4
_cod_database_code 1006043
_database_code_amcsd 0013264
5.4995 5.4995 12.5052 90 90 90 *P4_2/ncm
.25 -.25 .25
atom      x      y      z
La1  -.0072 -.0072  .3639
Ni1       0      0      0
O1      .25    .25 -.0155
O2      .25    .75      0
O3    .0314  .0314  .1771
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La2NiO4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J
 
Journal of Physics: Condensed Matter 3 (1991) 3215-3234
Neutron diffraction study on structural and magnetic properties of La2NiO4
_cod_database_code 1006044
_database_code_amcsd 0013265
5.4419 5.5364 12.4896 90 90 90 Bmab
atom   x      y      z
La1    0 -.0102  .3639
Ni1    0      0      0
O1   .25    .25 -.0109
O2     0  .0417  .1771
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La2NiO4
 
Rodriguez-Carvajal J, Fernandez-Diaz M, Martinez J
 
Journal of Physics: Condensed Matter 3 (1991) 3215-3234
Neutron diffraction study on structural and magnetic properties of La2NiO4
_cod_database_code 1006045
_database_code_amcsd 0013266
5.4499 5.5275 12.5118 90 90 90 Bmab
atom   x      y      z
La1    0 -.0099  .3634
Ni1    0      0      0
O1   .25    .25 -.0095
O2     0  .0397  .1778
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Magnocolumbite
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Pagola S, Carbonio R E, Alonso J A, Fernandez-Diaz M T
 
Journal of Solid State Chemistry 134 (1997) 76-84
Crystal structure refinement of Mg Nb2 O6 columbite from neutron powder
diffraction data and study of the ternary system MgO-Nb2O5-NbO, with evidence
of formation of new reduced pseudobrookite Mg5-xNb4+xO15-d (1.14
Locality: synthetic
Note: reported and calculated Biso(O2)'s do not match
_database_code_amcsd 0013944
14.1875 5.7001 5.0331 90 90 90 Pbcn
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 .1688   .25  .40 .00038  .0049  .0033      0 -.0001      0
Nb   .15993 .3181 .7538  .24 .00028  .0014  .0028  .0001  .0005  .0011
O1    .0955 .3944 .4321  .37 .00067  .0025  .0033 -.0001 -.0004  .0011
O2    .0796 .1163 .9077  .25 .00048  .0063  .0032 -.0006  .0001  .0001
O3    .2560 .1222 .5833  .33 .00051  .0013  .0029  .0006  .0006 -.0002
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Columbite-(Mg)
Download hom/columbitemg.pdf
Pagola S, Carbonio R E, Alonso J A, Fernandez-Diaz M T
 
Journal of Solid State Chemistry 134 (1997) 76-84
Crystal structure refinement of Mg Nb2 O6 columbite from neutron powder
diffraction data and study of the ternary system MgO-Nb2O5-NbO, with evidence
of formation of new reduced pseudobrookite Mg5-xNb4+xO15-d (1.14
Locality: synthetic
Note: reported and calculated Biso(O2)'s do not match
_database_code_amcsd 0013945
14.1875 5.7001 5.0331 90 90 90 Pbcn
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 .1688   .25  .40 .00038  .0049  .0033      0 -.0001      0
Nb   .15993 .3181 .7538  .24 .00028  .0014  .0028  .0001  .0005  .0011
O1    .0955 .3944 .4321  .37 .00067  .0025  .0033 -.0001 -.0004  .0011
O2    .0796 .1163 .9077  .25 .00048  .0063  .0032 -.0006  .0001  .0001
O3    .2560 .1222 .5833  .33 .00051  .0013  .0029  .0006  .0006 -.0002
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Ni O4 Pr2
 
Fernandez-Diaz M, Martinez J, Rodriguez-Carvajal J, Beille J, Martinez B, Obradors X, Odier P
 
Physical Review B47 (1993) 5834-5840
Metamagnetism in single-crystal Pr2NiO4
_cod_database_code 1008635
_database_code_amcsd 0016524
5.49 5.49 12.17 90 90 90 *P4_2/ncm
.25 -.25 .25
atom      x      y      z
Pr1  -.0129 -.0129  .3634
Ni1       0      0      0
O1      .25    .25 -.0281
O2      .75    .25      0
O3    .0497  .0497 .17835
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Ni O4 Pr2
 
Fernandez-Diaz M, Martinez J, Rodriguez-Carvajal J, Beille J, Martinez B, Obradors X, Odier P
 
Physical Review B - Condensed Matter 47 (1993) 5834-5840
Metamagnetism in single-crystal Pr2NiO4
_cod_database_code 1006058
_database_code_amcsd 0015286
5.49 5.49 12.17 90 90 90 *P4_2/ncm
.25 -.25 .25
atom      x      y      z
Pr1  -.0129 -.0129  .3634
Ni1       0      0      0
O1      .25    .25 -.0281
O2      .75    .25      0
O3    .0497  .0497 .17835
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Ni O4.18 Pr2
 
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J
 
Zeitschrift fur Physik B100 (1995) 85-90
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
_cod_database_code 1008772
_database_code_amcsd 0016649
5.4492 5.4492 12.5362 90 90 90 *P4_2/ncm
.25 -.25 .25
atom     x     y      z  occ
Pr1      0     0  .3597
Ni1      0     0      0
O1     .25   .25 -.0154
O2     .25   .75      0
O3    .019  .019  .1762 .585
O4     .25   .25   .251  .18
O5   -.068 -.068   .176 .415
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Ni O4.2 Pr2
 
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J
 
Zeitschrift fur Physik B100 (1995) 85-90
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
_cod_database_code 1008773
_database_code_amcsd 0016650
5.4492 5.4492 12.5361 90 90 90 *P4_2/ncm
.25 -.25 .25
atom     x     y      z  occ
Pr1      0     0  .3600
Ni1      0     0      0
O1     .25   .25 -.0154
O2     .25   .75      0
O3    .019  .019  .1749 .585
O4     .25   .75   .275  .10
O5   -.064 -.064   .176 .415
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Ni O4.216 Pr2
 
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J
 
Zeitschrift fur Physik B100 (1995) 85-90
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
_cod_database_code 1008774
_database_code_amcsd 0016651
5.4491 5.4491 12.5359 90 90 90 *P4_2/ncm
.25 -.25 .25
atom      x      y      z  occ
Pr1    .001   .001  .3599
Ni1       0      0      0
O1      .25    .25 -.0155
O2      .25    .75      0
O3    .0384  .0384  .1754   .5
O4   -.0384 -.0384  .1754   .5
O5      .25    .25   .273 .072
O6      .25    .75   .273 .072
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Ni O4.18 Pr2
 
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J
 
Zeitschrift fur Physik B100 (1995) 85-90
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
_cod_database_code 1006113
_database_code_amcsd 0015856
5.4492 5.4492 12.5362 90 90 90 *P4_2/ncm
.25 -.25 .25
atom     x     y      z  occ
Pr1      0     0  .3597
Ni1      0     0      0
O1     .25   .25 -.0154
O2     .25   .75      0
O3    .019  .019  .1762 .585
O4     .25   .25   .251  .18
O5   -.068 -.068   .176 .415
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Ni O4.2 Pr2
 
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J
 
Zeitschrift fur Physik B100 (1995) 85-90
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
_cod_database_code 1006114
_database_code_amcsd 0015857
5.4492 5.4492 12.5361 90 90 90 *P4_2/ncm
.25 -.25 .25
atom     x     y      z  occ
Pr1      0     0  .3600
Ni1      0     0      0
O1     .25   .25 -.0154
O2     .25   .75      0
O3    .019  .019  .1749 .585
O4     .25   .75   .275  .10
O5   -.064 -.064   .176 .415
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Ni O4.216 Pr2
 
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J
 
Zeitschrift fur Physik B100 (1995) 85-90
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d
_cod_database_code 1006115
_database_code_amcsd 0015858
5.4491 5.4491 12.5359 90 90 90 *P4_2/ncm
.25 -.25 .25
atom      x      y      z  occ
Pr1    .001   .001  .3599
Ni1       0      0      0
O1      .25    .25 -.0155
O2      .25    .75      0
O3    .0384  .0384  .1754   .5
O4   -.0384 -.0384  .1754   .5
O5      .25    .25   .273 .072
O6      .25    .75   .273 .072
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Total number of retrieved datasets: 23
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