American Mineralogist Crystal Structure Database

3 matching records for this search.

Tavorite
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Marx N, Croguennec L, Carlier D, Wattiaux A, Le Cras F, Suard E, Delmas C
 
Dalton Transactions 39 (2010) 5108-5116
The structure of tavorite LiFePO4(OH) from diffraction and GGA + U
studies and its preliminary electrochemical characterization
Locality: synthetic
_database_code_amcsd
5.3528 7.2896 5.1187 109.359 97.733 106.359 P-1
atom    x    y    z Biso
Li   .610 .187 .255  1.4
Fe1     0   .5    0   .5
Fe2     0    0    0  1.0
P    .638 .769 .326   .5
O1   .660 .879 .112   .7
O2   .338 .664 .313  1.0
O3   .950 .278 .163   .7
O4   .789 .614 .268  1.0
O5   .241 .066 .367   .9
H    .069 .342 .355  3.0
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View JMOL 3-D Structure (permalink)
 
F5 Fe H8 N2
 
Croguennec L, Deniard P, Brec R, Couzi M, Sourisseau C, Fourquet J, Calage Y
 
Journal of Solid State Chemistry 131 (1997) 189-197
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature
_cod_database_code 1000445
_database_code_amcsd 0013924
6.3385 7.6191 11.0298 90 90 90 Pnma
atom     x     y     z
N1    .428   .25 .1958
N2    .510   .25 .8584
Fe1      0     0     0
F1   .0880   .25 .0082
F2   .2271 .0521 .4367
F3   .1051 .5265 .1595
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
F5 Fe H8 N2
 
Croguennec L, Deniard P, Brec R, Couzi M, Sourisseau C, Fourquet J, Calage Y
 
Journal of Solid State Chemistry 131 (1997) 189-197
Structural and spectroscopic evidence for hydrogen bonding induced (N
H4)(+) cation ordering in beta-(N H4)2 Fe F5 at low temperature
_cod_database_code 1000446
_database_code_amcsd 0013925
6.3269 7.6076 10.9802 90 90 90 Pnma
atom    x     y     z
N1   .442   .25  .198
N2   .512   .25  .854
Fe1     0     0     0
F1   .081   .25 -.002
F2   .225  .045  .442
F3   .102  .546  .163
H1   .426 .3573  .872
H2    .64   .25   .90
H3    .55   .25  .766
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
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Total number of retrieved datasets: 3
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