|
Chondrodite |
 |
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Chondrodite |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ti(HPO4)2*(H2O) |
| |
Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Rodriguez J, Fernandez-Diaz M |
 |
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hf(HPO4)2*(H2O) |
| |
Salvado M, Pertierra P, Garcia-Granda S, Garcia J, Rodriguez J, Fernandez-Diaz M |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Magnocolumbite |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Columbite-(Mg) |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni O4 Pr2 |
| |
Fernandez-Diaz M, Martinez J, Rodriguez-Carvajal J, Beille J, Martinez B, Obradors X, Odier P |
| |
Physical Review, Serie 3. 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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni O4.18 Pr2 |
| |
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J |
| |
Zeitschrift fur Physik B 100 (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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ni O4.2 Pr2 |
| |
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J |
| |
Zeitschrift fur Physik B 100 (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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni O4.216 Pr2 |
| |
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J |
| |
Zeitschrift fur Physik B 100 (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 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni O4.18 Pr2 |
| |
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J |
| |
Zeitschrift fur Physik, B 100 (1995) 85-90 |
|
Crystal structure of the high temperature phase of oxidised Pr2 Ni O4+d |
|
_cod_database_code 1006113 |
|
_database_code_amcsd 0015856 |
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5.4492 5.4492 12.5362 90 90 90 *P4_2/ncm |
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.25 -.25 .25 |
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atom x y z occ |
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Pr1 0 0 .3597 |
|
Ni1 0 0 0 |
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O1 .25 .25 -.0154 |
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O2 .25 .75 0 |
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O3 .019 .019 .1762 .585 |
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O4 .25 .25 .251 .18 |
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O5 -.068 -.068 .176 .415 |
|
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| 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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|
Ni O4.2 Pr2 |
| |
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J |
| |
Zeitschrift fur Physik, B 100 (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 |
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O3 .019 .019 .1749 .585 |
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O4 .25 .75 .275 .10 |
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O5 -.064 -.064 .176 .415 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ni O4.216 Pr2 |
| |
Allancon C, Rodriguez-Carvajal J, Fernandez-Diaz M, Odier P, Bassat J, Loup J, Martinez J |
| |
Zeitschrift fur Physik, B 100 (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 |
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O1 .25 .25 -.0155 |
|
O2 .25 .75 0 |
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O3 .0384 .0384 .1754 .5 |
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O4 -.0384 -.0384 .1754 .5 |
|
O5 .25 .25 .273 .072 |
|
O6 .25 .75 .273 .072 |
|
|
| 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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