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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=49905 Help
TitleA neutron diffraction and thermogravimetric study of the hydrogen bonding and dehydration behaviour in fluorapophyllite, K Ca4 (Si8 O20) F (H2 O)8, and its partially dehydrated form.
AuthorsStahl, K.;Kvick, A.;Ghose, S.
ReferenceActa Crystallographica B (1987) 43, 517-523
Link XRef SCOPUS SCIRUS Google
CompoundH16 Ca4 F1 K1 O28 Si8 - [Fluorapophyllite] Potassium calcium silicate fluoride * [AB4C8XY28] [tP116] [i4 h g b a] []
Cell8.985(1), 8.985(1), 15.800(6), 90., 90., 90.
P4/MNC (128) V=1275.54
RemarksR=0.040000 : NDS PDF =19-82 : TEM =373 : MIN =Fluorapophyllite :
Calculated density unusual but tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
F1(2a)-1
K1(2b)1
Ca1(8h)2
Si1(16i)4
O1(8g)-2
O2(16i)-2
O3(16i)-2
O4(16i)-2
H1(16i)1
H2(16i)1
00001
000.501
0.10930(14)0.24600(15)001
0.2258(1)0.08683(10)0.18975(6)01
0.36263(8)0.13736(8)0.2501
0.08393(9)0.18967(9)0.21738(6)01
0.26406(9)0.10212(9)0.09207(5)01
0.21400(13)0.44939(11)0.08973(7)01
0.44934(19)0.17181(22)0.08857(13)01
0.22121(35)0.42640(25)0.14830(14)01
Atom (site) Oxid. Beta11, Beta22, Beta33, Beta12, Beta13, Beta23
F1(2a)-1
K1(2b)1
Ca1(8h)2
Si1(16i)4
O1(8g)-2
O2(16i)-2
O3(16i)-2
O4(16i)-2
H1(16i)1
H2(16i)1
0.00275(14)0.00275(14)0.00285(11)000
0.00728(35)0.00728(35)0.00468(28)000
0.00230(13)0.00277(13)0.00078(4)0.00034(10)00
0.00150(9)0.00162(9)0.00068(3)-.00001(7)-.00023(4)-.00016(5)
0.00242(6)0.00242(6)0.00104(3)-.00006(8)-.00053(4)-.00054(4)
0.00209(7)0.00419(9)0.00173(3)0.00119(6)-.00022(4)-.00063(4)
0.00417(9)0.00381(8)0.00058(2)0.00010(6)-.00022(4)-.00006(4)
0.01048(14)0.00464(11)0.00194(4)0.00012(9)-.00010(6)-.00089(5)
0.00676(21)0.01069(23)0.00329(8)-.00016(18)0.00081(10)0.00014
0.02291(45)0.01037(27)0.00241(8)0.00072(28)-.00070(16)-.00007

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