−−− R
(1) PDF Viewer 20º 50º
(2) RIETAN “BaSO4.lst”
(3)“Reliability indices, ...”
Rwp 12 %
%
Re 10 % Re Rwp Re
Re
(4) “BaSO4.lst” “*** Summary of possible reflections
(based on the refined ...”
(5) PDF Viewer “BaSO4.lst”
hkl 2-theta Iobs Ical
28
100000 Ical
(6) h0l Iobs > Ical0k0 Iobs <
Ical b
b
−−−
(1) “BaSO4.ins”
(2)IHP1, IKP1, ILP1:
(4) “BaSO4.bat”
(5) PDF Viewer
(6) “BaSO4.lst”
29
March-Dollase [4] (0 1 0)
BaSO4 b
b
(8) “Reliability factors, ...”
Rwp 9 % Re 10 % Rwp Re
(9) “*** Summary of possible reflections (based on the refined ...”
“POF” (preferred orientation correction)
hkl 2-theta Iobs Ical POF
011 20.468 25230 27636 0.865
111 22.810 41763 44912 0.911
002 24.879 32048 32047 1.156
210 25.869 92955 95074 0.957
102 26.858 76871 77113 1.156
020 32.831 36265 35715 0.748
30
(1)
(2) 1 2
1 2
(3)
(4)
CuKα1 X 2Θ: 20º – 130º 0.02º BaSO4
RIETAN-FP [1]
10 Miyake [2] Pnma
(#62) Rwp = ?.?? %
Z = ?dcalc = ?.?? Mg/m3
[1] F. Izumi and K. Momma, Solid State Phenom., 130, 15–20 (2007).
[2] M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am. Mineral.,
63, 506–510 (1978).
−−−
Atom site g x y z B (2)
Ba 4c 1 0.18443(9) 1/4 0.65894(9) 0.739(18)
S ......
O1 ......
O2 ......
O3 ......
33
−−
BVS; Bond Valence Sum
−−−
SO42– (1) VESTA [File] → [Open...] “BaSO4.ins”
(2) [Edit] → [Bonds...] “Bonds - BaSO4.ins”
(3) “Bonds - …”
[Delete]
(4) [New] “Search mode” “Search A2 bonded to A1”
“Boundary mode” “Search additional atoms if A1 is included in
the
boundary” “A1: ” “S”
“A2” “O” “Max. length: ” “3”
(5) [Apply] S O
(6) [Ok] “Bonds - BaSO4.ins”
(7) [Style] “Style” Polyhedral
(8) “Select”
“Select”
(10) “bond angle”
“bond angle” (11) “O1–S–O2” O1
→ S → O2
Ba BVSBond Valence Sum
(1) Web
“documents” VESTA
“bvparm2016.cif”
(2) “bvparm2016.cif”
Ba 2 O -2 ...
Ba +2 O –2 “bond valence parameter”
b 0.37 VESTA BVS b 0.37
(3) VESTA [Edit] → [Bonds...] “Bonds - BaSO4.ins”
(4) “Ba – O” [New]
“Search mode” “Search A2 bonded to A1” “Boundary
mode” “Search additional atoms if A1 is included in the boundary”
“A1” “Ba” “A2” “O” “Max “S –
Bond type length ()
(5) VESTA
[Ctrl] Ba (6) Bond valence parameter “bvparm2016.cif”
”2.223” oxidation number “2”
(7) VESTA “bond valence sum” BVS
0.2
−−−
[5]
M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am. Mineral., 63,
506–510 (1978).
URL:
EPMA
(4)
(5) [5] VESTA
37
-
507–0071
10–6–29
−−
Introduction
−−−
39
−−−
results discussion results and discussion
x
40
conclusion
[1] F. Izumi and K. Momma, Solid State Phenom., 130, 15–20 (2007).
[2] K. Momma and F. Izumi, J. Appl. Crystallogr., 44, 1272-1276
(2011). [3] I. D. Brown and D. Altermatt, Acta Cryst. B 41, 244–247
(1985). [4] W. A. Dollase, J. Appl. Crystallogr., 19, 267–272
(1986). [5] M. Miyake, I. Minato, H. Morikawa and S. Iwai, Am.
Mineral., 63, 506–510 (1978).
41