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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=85557 Help
TitleRossmanite, (Li Al2) Al6 (Si6 O18) (B O3)3 (O H)4, a new alkali-deficient tourmaline: description and crystal structure.
AuthorsSelway, J.B.;Novak, M.;Hawthorne, F.C.;Cerny, P.;Ottolini, L.;Kyser, T.K.
ReferenceAmerican Mineralogist (1998) 83, 896-900
Link XRef SCOPUS SCIRUS Google
CompoundH4 Al8.17 B3 Li0.83 Na0.43 O31 Si6 - [Rossmanite] Sodium lithium aluminium hexasilicate borate hydroxide (0.43/0.83/8.17/1/3/4) [AB9C18D27X93] [hR53] [c5 b6 a2] []
Cell15.770(2), 15.770(2), 7.085(1), 90., 90., 120.
R3MH (160) V=1525.93
RemarksR=0.017000 : DEF MIN =Rossmanite :
Calculated density unusual but tolerable.
Deviation of the charge sum from zero tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
Na1(3a)1
Al1(9b)3
Li1(9b)1
Al2(18c)3
Si1(18c)4
B1(9b)3
O1(3a)-2
O2(9b)-2
O3(9b)-2
O4(9b)-2
O5(9b)-2
O6(18c)-2
O7(18c)-2
O8(18c)-2
H1(18c)1
000.840800.43
0.06084(3)0.93916(3)0.4373(6)00.723
0.06084(3)0.93916(3)0.4373(6)00.277
0.25942(3)0.29637(3)0.4656(6)01
0.18965(3)0.19163(2)0.0721(6)01
0.89078(8)0.10922(8)0.6198(7)01
000.3015(7)01
0.93952(5)0.06048(5)0.5809(6)01
0.12998(6)0.87002(6)0.5647(6)01
0.90516(5)0.09484(5)-.0017(6)01
0.09386(7)0.90614(6)-.0229(6)01
0.18346(7)0.19363(7)0.2988(6)01
0.28630(6)0.28694(7)-.0034(6)01
0.27035(7)0.20965(7)0.6359(6)01
00.667
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Na1(3a)1
Al1(9b)3
Li1(9b)1
Al2(18c)3
Si1(18c)4
B1(9b)3
O1(3a)-2
O2(9b)-2
O3(9b)-2
O4(9b)-2
O5(9b)-2
O6(18c)-2
O7(18c)-2
O8(18c)-2
H1(18c)1
0.0237(17)0.0237(17)0.0193(22)0.0118(8)00
0.0051(3)0.0051(3)0.0079(4)0.0014(3)0.0012(1)-.0012(1)
0.0051(3)0.0051(3)0.0079(4)0.0014(3)0.0012(1)-.0012(1)
0.0069(2)0.0046(2)0.0045(2)0.0029(2)-.0010(1)-.0001(1)
0.0041(2)0.0045(2)0.0050(2)0.0021(1)0.0005(1)0.0002(1)
0.0053(4)0.0053(4)0.0051(7)0.0021(7)0.0000(3)0.0000(3)
0.0216(8)0.0216(8)0.0082(10)0.0108(4)00
0.0138(5)0.0138(5)0.0108(7)0.0001(2)-.0001(2)0.0112(5)
0.0095(4)0.0095(4)0.0065(6)-.0012(5)0.0011(3)-.0011(3)
0.0066(4)0.0066(4)0.0083(6)-.0001(5)-.0003(2)0.0003(2)
0.0075(4)0.0075(4)0.0077(6)-.0001(5)-.0010(2)0.0010(2)
0.0081(4)0.0079(4)0.0051(4)0.0034(3)0.0003(3)0.0000(3)
0.0054(4)0.0062(4)0.0061(4)0.0017(3)0.0014(3)-.0003(3)
0.0087(4)0.0049(4)0.0079(4)0.0035(3)-.0031(3)-.0009(3)
000000

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