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ICSD for WWW : Details

ICSD for WWW

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1 entry selected.
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=69989 Help
TitleHydration of selected divalent beta"-aluminas.
AuthorsRohrer, G.S.;Thomas, J.O.;Farrington, G.C.
ReferenceChemistry of Materials (1991) 3, 325-332
Link XRef SCOPUS SCIRUS Google
CompoundH2.38 Al10.33 Ca0.75 Mg0.67 O18.19 - Calcium magnesium aluminium oxide hydrate (.8/.7/10.3/17/1.2) [A2B33X55] [hR32] [h8 c10 a2] []
Cell5.628(1), 5.628(1), 33.837(11), 90., 90., 120.
R3-MH (166) V=928.18
RemarksR=0.024000 : DEF
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.
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.
Deviation of the charge sum from zero tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
Ca1(18h)2
Ca2(18h)2
Al1(3a)3
Mg1(3a)2
Al2(6c)3
Mg2(6c)2
Al3(18h)3
Mg3(18h)2
Al4(6c)3
Mg4(6c)2
O1(18h)-2
O2(6c)-2
O3(6c)-2
O4(18h)-2
O5(3a)-2
Al5(6c)3
Mg5(6c)2
Al6(18h)3
Mg6(18h)2
Al7(6c)3
Mg7(6c)2
O6(18h)-2
O7(6c)-2
O8(6c)-2
O9(18h)-2
O10(6c)-2
O11(6c)-2
H1(36i)1
0.2220(29)0.1110(14)0.1668(2)00.0521(3)
0.7780(29)0.8890(14)0.8332(2)00.0727(4)
00000.5217
00000.0338
000.35022(2)00.5217
000.35022(2)00.0338
0.33479(6)0.16739(3)0.07061(1)00.4696
0.33479(6)0.16739(3)0.07061(1)00.0305
000.45044(2)00.5217
000.45044(2)00.0338
0.15347(8)0.30704(16)0.03438(3)00.5
000.29498(5)00.5
000.09685(4)00.5
0.1636(7)0.32710(14)0.23533(3)00.5
0.33330.66670.166701
000.64978(2)00.5217
000.64978(2)00.0338
0.66521(6)0.83261(3)0.92939(1)00.4696
0.66521(6)0.83261(3)0.92939(1)00.0305
000.54956(2)00.5217
000.54956(2)00.0338
0.84653(8)0.69295(16)0.96562(3)00.5
000.70502(5)00.5
000.90315(4)00.5
0.83645(7)0.67289(14)0.76467(3)00.5
000.1730(2)00.39
000.8270(2)00.205
00.1983
Atom (site) Oxid. Beta11, Beta22, Beta33, Beta12, Beta13, Beta23
Ca1(18h)2
Ca2(18h)2
Al1(3a)3
Mg1(3a)2
Al2(6c)3
Mg2(6c)2
Al3(18h)3
Mg3(18h)2
Al4(6c)3
Mg4(6c)2
O1(18h)-2
O2(6c)-2
O3(6c)-2
O4(18h)-2
O5(3a)-2
Al5(6c)3
Mg5(6c)2
Al6(18h)3
Mg6(18h)2
Al7(6c)3
Mg7(6c)2
O6(18h)-2
O7(6c)-2
O8(6c)-2
O9(18h)-2
O10(6c)-2
O11(6c)-2
H1(36i)1
0.0685(77)0.0339(23)0.00054(4)0.0343(40)-.0010(6)-.0005(3)
0.0685(77)0.0339(23)0.00054(4)0.0343(40)-.0010(6)-.0005(3)
0.00414(23)0.00414(23)0.00011(1)0.00207(12)00
0.00414(23)0.00414(23)0.00011(1)0.00207(12)00
0.00532(20)0.00532(20)0.00015(1)0.00266(10)00
0.00532(20)0.00532(20)0.00015(1)0.00266(10)00
0.00402(18)0.00383(17)0.00014(1)0.00201(9)0.00000(1)0.00000(1)
0.00402(18)0.00383(17)0.00014(1)0.00201(9)0.00000(1)0.00000(1)
0.00514(20)0.00514(20)0.00010(1)0.00257(10)00
0.00514(20)0.00514(20)0.00010(1)0.00257(10)00
0.00645(29)0.00835(37)0.00014(1)0.00417(18)-.00018(2)-.00036(4)
0.00510(36)0.00510(36)0.00020(2)0.00255(18)00
0.00524(38)0.00524(38)0.00022(2)0.00262(19)00
0.00473(29)0.00479(35)0.00016(1)0.00240(17)0.00006(2)0.00013(4)
0.122(3)0.122(3)0.00007(3)0.0608(12)00
0.00532(20)0.00532(20)0.00015(1)0.00266(10)00
0.00532(20)0.00532(20)0.00015(1)0.00266(10)00
0.00402(18)0.00383(17)0.00014(1)0.00201(9)0.00000(1)0.00000(7)
0.00402(18)0.00383(17)0.00014(1)0.00201(9)0.00000(1)0.00000(7)
0.00514(20)0.00514(20)0.00010(1)0.00257(10)00
0.00514(20)0.00514(20)0.00010(1)0.00257(10)00
0.00645(29)0.00645(29)0.00014(1)0.00431(18)-.00018(1)-.00036(4)
0.00510(36)0.00510(36)0.00020(1)0.00255(18)00
0.00524(38)0.00524(38)0.00022(2)0.00262(19)00
0.00473(35)0.00479(35)0.00017(1)0.00240(18)0.00006(2)0.00013(3)
0.0349(47)0.0348(47)0.00001(1)0.0174(24)00
0.0349(47)0.0349(47)0.00001(1)0.0174(24)00
000000

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