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[求助]
分別求NaYF4(立方相Cubic)和(六方相Hexagonal)的cif文件,謝謝!
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| 分別求NaYF4(立方相Cubic)和(六方相Hexagonal)的cif文件,謝謝! |
NaYF4 | 晶體生長(zhǎng)與設(shè)計(jì) |

鐵桿木蟲 (職業(yè)作家)
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*data for ICSD #60257 Coll Code 60257 Rec Date 1986/12/03 Mod Date 2006/04/01 Chem Name Sodium Yttrium Fluoride - Ht Structured Na Y F4 Sum F4 Na1 Y1 ANX AX2 D(calc) 3.81 Title Controlled massively defective crystalline solutions with the fluorite structure Author(s) Roy, D.M.;Roy, R. Reference Journal of the Electrochemical Society (1964), 111, 421-429 Phase Transition (1992), 38, 127-220 Unit Cell 5.47 5.47 5.47 90. 90. 90. Vol 163.67 Z 2 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF12 Wyckoff c a Red Cell F 3.867 3.867 3.867 60 60 60 40.917 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Stable above 978 K (2nd ref., Tomaszewski), 964-978 K: P63/m The structure has been assigned a PDF number (experimental powder diffraction data): 77-2042 Structure type : CaF2 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 Na 1 +1 4 a 0 0 0 0.5 0 Y 1 +3 4 a 0 0 0 0.5 0 F 1 -1 8 c 0.25 0.25 0.25 1. 0 *end for ICSD #60257 |
鐵桿木蟲 (職業(yè)作家)
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*data for ICSD #51917 Coll Code 51917 Rec Date 2004/10/01 Chem Name Sodium Yttrium Fluoride (1.5/1.5/6) Structured (Na1.5 Y0.5) Y F6 Sum F6 Na1.5 Y1.5 ANX AB2X6 D(calc) 4.42 Title Hexagonal Na(1.5) Y(1.5) F6 at high pressures Author(s) Grzechnik, A.;Bouvier, P.;Mezouar, M.;Mathews, M.D.;Tyagi, A.K.;Koehler, J. Reference Journal of Solid State Chemistry (2002), 165, 159-164 Unit Cell 5.9148(1) 5.9148(1) 3.4960(1) 90 90 120 Vol 105.92 Z 1 Space Group P -6 2 m SG Number 189 Cryst Sys hexagonal Pearson hP9 Wyckoff g f d a Red Cell P 3.496 5.914 5.914 120 90 90 105.921 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-4800 Pressure in MPa: 1500 Rietveld profile refinement applied Synchrotron radiation (powder) Structure type : K2UF6 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 Na 1 +1 2 d 0.3333 0.6667 0.5 0.75 0 Y 1 +3 2 d 0.3333 0.6667 0.5 0.25 0 Y 2 +3 1 a 0.0 0.0 0.0 1. 0 F 1 -1 3 f 0.618(1) 0.0 0.0 1. 0 F 2 -1 3 g 0.223(1) 0.0 0.5 1. 0 *end for ICSD #51917 |
鐵桿木蟲 (職業(yè)作家)
| 有三個(gè)六方相,cif文件見附件 |
金蟲 (正式寫手)
納米寶貝
至尊木蟲 (著名寫手)

鐵桿木蟲 (職業(yè)作家)
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