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gujm018

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[交流] 【求助】求助六方晶系TbPO4的.cif文件

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1樓 2011-02-28 10:41:20

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gujm018

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3樓2011-02-28 11:04:31

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gujm018

鐵桿木蟲 (著名寫手)

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2樓2011-02-28 10:48:23

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gujm018

鐵桿木蟲 (著名寫手)

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4樓2011-02-28 16:12:56

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linhua0402313

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★ ★
gujm018(金幣+1):謝謝參與
gujm018(金幣+5): 謝謝，我查到了這個(gè)數(shù)據(jù)，就是沒在數(shù)據(jù)庫中查到六方相的。請問一下，我給你一個(gè)XRD數(shù)據(jù)，能做出.cif文件嗎？謝謝了 2011-03-01 10:59:24
wsht212(金幣+1): 2011-03-02 17:47:05

數(shù)據(jù)庫只有四方的，你看看是不是這個(gè)參數(shù)

*data for ICSD #29315
Coll Code 29315
Rec  Date 1980/01/01
Mod  Date 2004/04/01
Chem Name Terbium Phosphate(V)
Structured  Tb (P O4)
Sum       O4 P1 Tb1
ANX       ABX4
Min Name Xenotime-(Tb)
D(calc)    5.77
Title    Caracteristiques cristallographiques, proprietes et structure
         magnetiques de Tb P O4 dans la gamme 1.5 K - 300 K
Author(s) Coing-Boyat, J.;Sayetat, F.;Apostolov, A.
Reference Journal de Physique (Paris)
         (1975), 36, 1165-1174
         Phase Transition
         (1992), 38, 127-220
Unit Cell 6.9423(1) 6.9423(1) 6.0640(3) 90. 90. 90.
Vol       292.26
Z          4
Space Group I 41/a m d S
SG Number 141
Cryst Sys tetragonal
Pearson    tI24
Wyckoff    h b a
R Value    .04
Red Cell I  5.769 5.769 5.769 106.030 106.030 116.597 146.129
Trans Red -0.500 0.500 0.500 / 0.500 -0.500 0.500 / 0.500 0.500 -0.500
Comments Zircon structure type, small monoclinic distortion below 6
         K
         Stable above 2 K (2nd ref., Tomaszewski), below monoclinic
         Magnetic structure available in fulltext
         Compound with mineral name: Xenotime-(Tb)
         Neutron diffraction (powder)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-075-0615
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 32-1292
         Temperature in Kelvin: 4.2
         Temperature factors available
         Structure type : ZrSiO4
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Tb 1  +3 4 a 0          0          0             1.       0          0.1
P 1  +5 4 b 0          0          0.5          1.       0             0.
O 1  -2 16 h  0          0.1739(9) 0.3435(6)    1.       0          0.13
Std. Notes  Transformation Method: Tidy
         REMARK Transformed from non-centrosymmetric setting.--> I
         41/a m d
         TRANS  Origin  0 3/4 1/8
Std. Cell 6.9423 6.9423 6.0640 90 90 90
Std. Vol. 292.26
Std. Z    4
Std. SG    I41/AMDZ
Std. Atom
Atom  # OX SITE    x          y          z          SOF
Tb 1  +3 4 a 0          .75       .125          1.
P 1  +5 4 b 0          .25       .375          1.
O 1  -2 16 h  0          .07610    .21850       1.
*end for ICSD #29315

*data for ICSD #29315
Coll Code 29315
Rec  Date 1980/01/01
Mod  Date 2004/04/01
Chem Name Terbium Phosphate(V)
Structured  Tb (P O4)
Sum       O4 P1 Tb1
ANX       ABX4
Min Name Xenotime-(Tb)
D(calc)    5.77
Title    Caracteristiques cristallographiques, proprietes et structure
         magnetiques de Tb P O4 dans la gamme 1.5 K - 300 K
Author(s) Coing-Boyat, J.;Sayetat, F.;Apostolov, A.
Reference Journal de Physique (Paris)
         (1975), 36, 1165-1174
         Phase Transition
         (1992), 38, 127-220
Unit Cell 6.9423(1) 6.9423(1) 6.0640(3) 90. 90. 90.
Vol       292.26
Z          4
Space Group I 41/a m d S
SG Number 141
Cryst Sys tetragonal
Pearson    tI24
Wyckoff    h b a
R Value    .04
Red Cell I  5.769 5.769 5.769 106.030 106.030 116.597 146.129
Trans Red -0.500 0.500 0.500 / 0.500 -0.500 0.500 / 0.500 0.500 -0.500
Comments Zircon structure type, small monoclinic distortion below 6
         K
         Stable above 2 K (2nd ref., Tomaszewski), below monoclinic
         Magnetic structure available in fulltext
         Compound with mineral name: Xenotime-(Tb)
         Neutron diffraction (powder)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-075-0615
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 32-1292
         Temperature in Kelvin: 4.2
         Temperature factors available
         Structure type : ZrSiO4
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Tb 1  +3 4 a 0          0          0             1.       0          0.1
P 1  +5 4 b 0          0          0.5          1.       0             0.
O 1  -2 16 h  0          0.1739(9) 0.3435(6)    1.       0          0.13
Std. Notes  Transformation Method: Tidy
         REMARK Transformed from non-centrosymmetric setting.--> I
         41/a m d
         TRANS  Origin  0 3/4 1/8
Std. Cell 6.9423 6.9423 6.0640 90 90 90
Std. Vol. 292.26
Std. Z    4
Std. SG    I41/AMDZ
Std. Atom
Atom  # OX SITE    x          y          z          SOF
Tb 1  +3 4 a 0          .75       .125          1.
P 1  +5 4 b 0          .25       .375          1.
O 1  -2 16 h  0          .07610    .21850       1.
*end for ICSD #29315

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5樓2011-02-28 21:15:26

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lj7188樓

2011-03-01 14:44 回復(fù)

gujm018(金幣+1):謝謝參與
wsht212: 謝謝交流，希望常來！ 2011-03-02 17:47:21

引用回帖:

Originally posted by gujm018 at 2011-02-28 08:41:20: 謝謝大家了………………

祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福祝福

tangbohejin14樓

2011-03-04 17:28 回復(fù)

gujm018(金幣+1):謝謝參與
wsht212: 謝謝交流，希望常來！ 2011-03-07 21:46:15

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