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[求助] MoC晶体学参数已有1人参与

急求MoC晶体学参数，六方的

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1楼 2014-04-10 10:39:45

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htt11030226(dbb627代发): 金币+5, 谢谢指导 2014-04-15 15:00:41

其一

*data for ICSD #44987
Coll Code 44987
Rec  Date 2000/12/16
Mod  Date 2007/08/01
Chem Name Molybdenum Carbide (1/1) - Eta, Ht
Structured  Mo C
Sum       C1 Mo1
ANX       AX
D(calc)    9.38
Title    Das Dreistoffsystem: Molybdaen-Silizium-Kohlenstoff
Author(s) Nowotny, H.;Parthe, E.;Kieffer, R.;Benesovsky, F.
Reference Monatshefte fuer Chemie (-108,1977)
         (1954), 85, 255-272
         Planseeberichte fuer Pulvermetallurgie
         (1962), 10, 42-64
Unit Cell 3.01 3.01 14.61 90. 90. 120.
Vol       114.63
Z          6
Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson    hP12
Wyckoff    f2 b a
Red Cell P  3.01 3.01 14.61 90 90 120 114.634
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments M.p. 2923 K (congruent), stable between 1473 and 2923 K
         AE: Mo1,2: Mo6 C6; C1,2: 6o Mo6
         Later corrected to Mo3 C2
         Cell from 2nd ref. (Rudy et al.): 3.013, 14.64
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-4305
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 8-384
         Structure type prototype : MoC
         Structure type : MoC
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Mo 1  +4 2 b 0          0          0.25          1.       0
Mo 2  +4 4 f 0.3333    0.6667    0.083       1.       0
C 1  -4 2 a 0          0          0             1.       0
C 2  -4 4 f 0.3333    0.6667    0.667       1.       0
*end for ICSD #44987

其二

*data for ICSD #77156
Coll Code 77156
Rec  Date 2003/04/01
Chem Name Molybdenum Carbide (1/1)
Structured  Mo C
Sum       C1 Mo1
ANX       AX
D(calc)    8.68
Title    Die Mo C-Phase mit W C-Struktur
Author(s) Schuster, J.;Rudy, E.;Nowotny, H.
Reference Monatshefte fuer Chemie (-108,1977)
         (1976), 107, 1167-1176
         Nature (London)
         (1961), 191, 1194-1194
Unit Cell 2.903 2.903 2.828 90. 90. 120.
Vol       20.64
Z          1
Space Group P -6 m 2
SG Number 187
Cryst Sys hexagonal
Pearson    hP2
Wyckoff    d a
Red Cell P  2.828 2.903 2.903 120 90 90 20.64
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Cell from 2nd reference: 2.898, 2.809
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-071-6027
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 45-1015
         Structure type : WC
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Mo 1  +4 1 a 0          0          0             1.       0
C 1  -4 1 d 0.3333    0.6667    0.5          1.       0
*end for ICSD #77156
其三

*data for ICSD #618298
Coll Code 618298
Rec  Date 2008/08/01
Chem Name Molybdenum Carbide (1/1)
Structured  Mo C
Sum       C1 Mo1
ANX       NO
D(calc)    8.78
Title    A new molybdenum carbide
Author(s) Kuo, K.;Haegg, G.
Reference Nature (London)
         (1952), 170, 245-245
Unit Cell 2.9320 2.9320 10.9700 90.0 90.0 120.0
Vol       81.67
Z          4
Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson    hP8
Wyckoff    f d a
Red Cell P  2.932 2.932 10.97 90 90 120 81.67
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Structure type : TiAs
         X-ray diffraction from single crystal \N
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
C 1  +0 2 a 0          0          0             1.000    0
C 2  +0 2 d 0.3333    0.6667    0.75          1.000    0
Mo 1  +0 4 f 0.3333    0.6667    0.12500       1.000    0
*end for ICSD #618298

其四

*data for ICSD #618300
Coll Code 618300
Rec  Date 2008/08/01
Chem Name Molybdenum Carbide (1/1)
Structured  Mo C
Sum       C1 Mo1
ANX       NO
D(calc)    8.77
Title    A new phase formed by high pressure treatment: Face centred cubic
         molybdenum monocarbide
Author(s) Clougherty, E.V.;Lothrop, K.H.;Kafalas, J.A.
Reference Nature (London)
         (1961), 191, 1194-1194
Unit Cell 2.898 2.898 2.809 90.0 90.0 120.0
Vol       20.43
Z          1
Space Group P -6 m 2
SG Number 187
Cryst Sys hexagonal
Pearson    hP2
Wyckoff    d a
Red Cell P  2.809 2.898 2.898 120 90 90 20.431
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Structure type : WC
         X-ray diffraction from single crystal \N
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
C 1  +0 1 d 0.3333    0.6667    0.5          1       0
Mo 1  +0 1 a 0          0          0             1       0
*end for ICSD #618300

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2楼2014-04-10 14:36:08

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2楼: Originally posted by 月只蓝 at 2014-04-10 14:36:08
其一

*data for ICSD #44987
Coll Code 44987
Rec  Date 2000/12/16
Mod  Date 2007/08/01
Chem Name Molybdenum Carbide (1/1) - Eta, Ht
Structured  Mo C
Sum       C1 Mo1
ANX       A ...

为什么我在文献上看到的所说的MoC模型是下面这样的，我用你发的晶体学参数构出的模型和它不一样