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ICSD for WWW : Details

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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=200568 Help
TitlePyroelectric Na (H3 O) (I (O H)3 O3. Room temperature crystal structure.
AuthorsAbrahams, S.C.;Bernstein, J.L.
ReferenceJournal of Chemical Physics (1978) 69, 4234-4237
Link XRef SCOPUS SCIRUS Google
CompoundH6 I1 Na1 O7 - Sodium oxonium trihydrogenhexaoxoiodate(vii) [ABX7] [hR15] [b2 a3] []
Cell6.04272(6), 6.04272(6), 13.2317(1), 90., 90., 120.
R3H (146) V=418.42
RemarksR=0.015000 : DEF
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
Occupancy of h(1) refined because of problems refining the temperature factor

Atom (site) Oxid. x, y, z, B, Occupancy
I1(3a)7
Na1(3a)1
O1(3a)-2
O2(9b)-2
O3(9b)-2
H1(9b)1
H2(9b)1
H3(9b)1
00001
000.6331(1)01
000.4438(2)01
0.0178(2)0.7523(2)0.9147(1)01.
0.9486(2)0.2303(2)0.0732(1)01.
0.76(3)0.72(3)0.415(11)1.9(1)0.41(10)
0.126(12)0.862(13)0.869(3)2.(10)1
00.59
Atom (site) Oxid. Beta11, Beta22, Beta33, Beta12, Beta13, Beta23
I1(3a)7
Na1(3a)1
O1(3a)-2
O2(9b)-2
O3(9b)-2
H1(9b)1
H2(9b)1
H3(9b)1
0.00507(2)0.00507(2)0.00091(1)0.00254(2)00
0.0107(4)0.0107(4)0.0026(1)0.0054(4)00
0.0099(5)0.0099(5)0.0023(1)0.0050(5)00
0.0114(2)0.0131(2)0.0019(1)0.0079(2)-.0021(1)-.0013(1)
0.0119(2)0.0096(2)0.0019(1)0.0057(2)0.0004(1)-.0006(1)
000000
000000
000000

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