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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=40178 Help
TitleStructure determination of A2 Na Al3 F12 (A= K, Na).
AuthorsLeBail, A.; Gao, Y.; Fourquet, J.L.; Jacoboni, C.
ReferenceMaterials Research Bulletin (1990) 25, 831-839
Link XRef SCOPUS SCIRUS Google
CompoundAl3 F12 K2 Na1 - Dipotassium sodium tris(tetrafluoroaluminate) [AB2C3X12] [mP36] [f4 e8 d c] []
Cell11.882(7), 6.983(4), 6.942(4), 90., 125.59(3), 90.
P121/M1 (11) V=468.4
RemarksR=0.038000 : PDF =44-575 : TWI
Calculated density unusual but tolerable.
Reduced cell has a'=9.662(5), beta'=90.15(3), P21/m
Pseudo-hexagonal
PDF 44-575, 88-1587

Atom (site) Oxid. x, y, z, B, Occupancy
K1(2e)1
K2(2e)1
Na1(2e)1
Al1(2d)3
Al2(2c)3
Al3(2e)3
F1(2e)-1
F2(2e)-1
F3(2e)-1
F4(2e)-1
F5(4f)-1
F6(4f)-1
F7(4f)-1
F8(4f)-1
0.8937(1)0.250.9071(1)01
0.3581(1)0.750.8923(1)01
0.2407(1)0.250.0312(2)01
0.50.50.501
000.501
0.2811(1)0.250.5891(1)01
0.4984(2)0.250.4189(2)01
0.3788(2)0.250.8985(2)01
0.0582(1)0.750.5843(3)01
0.8215(2)0.750.7174(2)01
0.6510(1)0.0405(2)0.7849(2)01
0.3946(1)0.0626(2)0.6068(2)01
0.9490(1)0.9565(2)0.2112(2)01
0.8260(1)0.5608(2)0.4081(2)01
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
K1(2e)1
K2(2e)1
Na1(2e)1
Al1(2d)3
Al2(2c)3
Al3(2e)3
F1(2e)-1
F2(2e)-1
F3(2e)-1
F4(2e)-1
F5(4f)-1
F6(4f)-1
F7(4f)-1
F8(4f)-1
0.0222(2)0.0254(3)0.0229(2)000.0147(2)
0.0155(2)0.0359(3)0.0201(2)000.0081(2)
0.0144(4)0.0137(4)0.0127(3)000.0082(3)
0.0078(2)0.0054(3)0.0089(2)-.0004(2)0.0053(2)0.0003(2)
0.0073(2)0.0058(3)0.0085(2)-.0002(2)0.0048(2)0.0001(2)
0.0075(2)0.0079(3)0.0096(2)000.0062(2)
0.0156(5)0.0062(5)0.0136(5)000.0094(4)
0.0125(5)0.0270(6)0.0092(4)000.0056(4)
0.0115(5)0.0055(5)0.0145(5)000.0062(4)
0.0137(5)0.0235(6)0.0090(4)000.0060(4)
0.0120(3)0.0127(4)0.0115(3)-.0005(3)0.0040(3)-.0007(3)
0.0154(3)0.0111(4)0.0199(4)0.0043(3)0.0141(3)0.0022(3)
0.0187(4)0.0125(4)0.0104(3)-.0016(3)0.0088(3)-.0021(3)
0.0095(3)0.0120(4)0.0205(4)0.0009(3)0.0090(3)-.0029(3)

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