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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=280188 Help
TitleTrimerization of Na C2 N3 to Na3 C6 N9 in the solid: Ab initio crystal structure determination of two polymorphs of Na C2 N3 and of Na3 C6 N9 from x-ray powder diffractometry.
AuthorsJuergens, B.;Irran, E.;Schneider, J.;Schnick, W.
ReferenceInorganic Chemistry (2000) 39, 665-670
Link XRef SCOPUS SCIRUS Google
CompoundC6 N9 Na3 - Trisodium hexacyanamide [AB2X3] [mP72] [e18] []
Cell11.0482(1), 23.3806(3), 3.51616(3), 90., 97.9130(9), 90.
P121/N1 (14) V=899.62
RemarksR=0.059000 : XDP RVP
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.

Atom (site) Oxid. x, y, z, B, Occupancy
Na1(4e)1
Na2(4e)1
Na3(4e)1
C1(4e)4
C2(4e)4
C3(4e)4
C4(4e)4
C5(4e)4
C6(4e)4
N1(4e)-3
N2(4e)-3
N3(4e)-3
N4(4e)-3
N5(4e)-3
N6(4e)-3
N7(4e)-3
N8(4e)-3
N9(4e)-3
-.4254(5)-.1117(3)0.810(2)0.0382(23)1
-.1518(5)0.0099(3)1.280(2)0.0340(23)1
0.0095(5)0.2402(3)0.207(2)0.0340(22)1
-.1228(11)0.1439(6)0.769(4)0.0069(19)1
-.3265(12)0.1185(5)0.640(4)0.0069(19)1
-.2764(12)0.2053(5)0.453(4)0.0069(19)1
0.0324(11)0.0928(5)1.046(4)0.0069(19)1
-.378(1)0.0257(5)0.829(4)0.0069(19)1
-.2313(11)0.2937(6)0.212(4)0.0069(19)1
-.2090(11)0.1029(4)0.765(3)0.0167(14)1
-.3698(9)0.1686(5)0.489(3)0.0167(14)1
-.1571(10)0.1947(5)0.592(3)0.0167(14)1
-.0008(10)0.1426(4)0.892(3)0.0167(14)1
-.4162(9)0.0770(4)0.692(3)0.0167(14)1
-.3189(9)0.2563(5)0.266(3)0.0167(14)1
0.0626(9)0.0531(4)1.231(3)0.0167(14)1
-.3457(9)-.0208(4)0.952(3)0.0167(14)1
-.1656(9)0.3275(4)0.136(3)0.0167(14)1

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