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XRD&SEM qq2978260443
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ad_fish: 金币+5, ★★★★★最佳答案 2014-04-13 10:06:55
*data for ICSD #260
Coll Code 260
Rec Date 1980/01/01
Mod Date 2005/10/01
Chem Name Calcium Dialuminium Oxide
Structured Ca Al2 O4
Sum Al2 Ca1 O4
ANX AB2X4
D(calc) 2.94
Title Zur Kristallstruktur von Ca Al2 O4
Author(s) Hoerkner, W.;Mueller-Buschbaum, H.
Reference Journal of Inorganic and Nuclear Chemistry
(1976), 38, 983-984
Nature (London)
(1957), 180, 292-293
Golden Book of Phase Transitions, Wroclaw
(2002), 1, 1-123
Unit Cell 8.7 8.092 15.191 90. 90.17 90.
Vol 1069.45
Z 12
Space Group P 1 21/n 1
SG Number 14
Cryst Sys monoclinic
Pearson mP84
Wyckoff e21
R Value 0.055
Red Cell P 8.092 8.7 15.191 90.17 90 90 1069.448
Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000
Comments Cell from 2nd reference: 8.69(2), 8.09(2), 15.21(2), 90.13,
R=0.13
Stable to to 900 K (3rd ref., Tomaszewski)
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-070-0134
The structure has been assigned a PDF number (experimental
powder diffraction data): 23-1036
Structure type : NaBePO4
X-ray diffraction from single crystal
Atom # OX SITE x y z SOF H ITF(B)
Ca 1 +2 4 e 0.2388 0.0343 0.0893 1. 0 0.5
Ca 2 +2 4 e 0.2686 0.4702 0.0709 1. 0 0.62
Ca 3 +2 4 e 0.7396 0.5286 0.247 1. 0 0.94
Al 1 +3 4 e 0.4241 0.3268 0.2385 1. 0 0.48
Al 2 +3 4 e 0.4192 0.7244 0.2329 1. 0 0.44
Al 3 +3 4 e 0.5987 0.8289 0.0781 1. 0 0.39
Al 4 +3 4 e 0.6126 0.2193 0.0806 1. 0 0.52
Al 5 +3 4 e 0.9352 0.7276 0.0917 1. 0 0.43
Al 6 +3 4 e 0.94 0.3341 0.0921 1. 0 0.55
O 1 -2 4 e 0.077 0.24 0.023 1. 0 0.39
O 2 -2 4 e 0.016 0.532 0.111 1. 0 0.56
O 3 -2 4 e 0.054 0.863 0.149 1. 0 0.51
O 4 -2 4 e 0.246 0.246 0.204 1. 0 0.29
O 5 -2 4 e 0.436 0.26 0.027 1. 0 0.49
O 6 -2 4 e 0.43 0.853 0.141 1. 0 0.52
O 7 -2 4 e 0.433 0.524 0.189 1. 0 0.67
O 8 -2 4 e 0.583 0.227 0.195 1. 0 0.48
O 9 -2 4 e 0.679 0.024 0.055 1. 0 0.39
O 10 -2 4 e 0.756 0.355 0.047 1. 0 0.33
O 11 -2 4 e 0.748 0.727 0.134 1. 0 0.59
O 12 -2 4 e 0.922 0.245 0.197 1. 0 0.3
*end for ICSD #260 |
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