|
|
【答案】应助回帖
★ ★ ★ ★ ★
感谢参与，应助指数 +1
hanguihong: 金币+5 2012-08-12 09:27:38
Fe3O4
*data for ICSD #158741
Coll Code 158741
Rec Date 2008/08/01
Chem Name Iron Diiron(III) Oxide
Structured Fe3 O4
Sum Fe3 O4
ANX AB2X4
Min Name Magnetite
D(calc) 5.22
Title Crystal structure of magnetite under pressure
Author(s) Nakagiri, N.;Manghnani, M.H.;Ming, L.C.;Kimura, S.
Reference Physics and Chemistry of Minerals (Germany)
(1986), 13, 238-244
Unit Cell 8.3862(2) 8.3862(2) 8.3862(2) 90. 90. 90.
Vol 589.79
Z 8
Space Group F d -3 m Z
SG Number 227
Cryst Sys cubic
Pearson cF56
Wyckoff e d a
R Value .026
Red Cell F 5.929 5.929 5.929 60 60 60 147.447
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Compound with mineral name: Magnetite
Pressure in MPa: 630
Temperature in Kelvin: 293
Structure type : Al2MgO4
X-ray diffraction from single crystal
Atom # OX SITE x y z SOF H
Fe 1 +3 8 a 0.125 0.125 0.125 1. 0
Fe 2 +2.5 16 d 0.5 0.5 0.5 1. 0
O 1 -2 32 e 0.2539(5) 0.2539(5) 0.2539(5) 1. 0
*end for ICSD #158741
-----------------------------------
Fe2O3
*data for ICSD #415251
Coll Code 415251
Rec Date 2007/08/01
Chem Name Diiron(III) Oxide - Alpha
Structured Fe2 O3
Sum Fe2 O3
ANX A2X3
Min Name Hematite
D(calc) 5.3
Title Synthesis and structural analysis of epsilon-(Fe2 O3)
Author(s) Kelm, K.;Mader, W.
Reference Zeitschrift fuer Anorganische und Allgemeine Chemie
(2005), 631, 2383-2389
Unit Cell 5.0259(2) 5.0259(2) 13.735(1) 90. 90. 120.
Vol 300.46
Z 6
Space Group R -3 c H
SG Number 167
Cryst Sys trigonal/rhombohedral
Pearson hR10
Wyckoff e c
R Value .0185
Red Cell RH 5.025 5.025 5.420 62.379 62.379 60 100.153
Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333
Comments Compound with mineral name: Hematite
Rietveld profile refinement applied
Structure type : Al2O3
X-ray diffraction (powder)
Atom # OX SITE x y z SOF H
Fe 1 +3 12 c 0.0000000 0.0000000 0.3553000 1. 0
O 1 -2 18 e 0.3059000 0.0000000 0.2500000 1. 0
Lbl Type U11 U22 U33 U12 U13 U23
O1 O2- 0.0064208 0.0079084 0.0031540 0.0039926 0.0015144 0.0034830
*end for ICSD #415251
-------------------------------------------
FeTiO3
*data for ICSD #30664
Coll Code 30664
Rec Date 1984/12/31
Mod Date 1998/06/26
Chem Name Iron Titanate
Structured Fe (Ti O3)
Sum Fe1 O3 Ti1
ANX ABX3
Min Name Ilmenite
D(calc) 4.79
Title Crystal structure of ilmenite (Fe Ti O3) at high temperature and high
pressure
Author(s) Wechsler, B.A.;Prewitt, C.T.
Reference American Mineralogist
(1984), 69, 176-185
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)
(1934), 88, 265-270
Unit Cell 5.0884(1) 5.0884(1) 14.0855(4) 90. 90. 120.
Vol 315.84
Z 6
Space Group R -3 H
SG Number 148
Cryst Sys trigonal/rhombohedral
Pearson hR10
Wyckoff f c2
R Value .019
Red Cell RH 5.088 5.088 5.538 62.653 62.653 60 105.28
Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333
Comments Compound with mineral name: Ilmenite
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-075-1203
The structure has been assigned a PDF number (experimental
powder diffraction data): 29-733
Temperature in Kelvin: 297
Structure type : FeTiO3
X-ray diffraction from single crystal
Unusual difference between calculated and measured density
Atom # OX SITE x y z SOF H
Fe 1 +2 6 c 0 0 0.35537(2) 1. 0
Ti 1 +4 6 c 0 0 0.14640(2) 1. 0
O 1 -2 18 f 0.31743(18) 0.02332(17) 0.24506(5) 1. 0
*end for ICSD #30664
-------------------------
可以使用diamond那样的软件绘制图形。
软件在这里可下：
http://muchong.com/bbs/viewthread.php?tid=4475643&fpage=1 |
|
点击这里搜索更多相关资源
回复此楼