Use of the CSD Program Package for Structure Determination from Powder Data

Akselrud, L. G.; Zavalii, P. Yu.; Grin, Yu.; Pecharski, V. K.; Baumgärtner, B.; Wölfel, E.

doi:10.4028/www.scientific.net/msf.133-136.335

Cited by 482 publications

(362 citation statements)

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“…12 The lattice parameters were refined against internal standard to a = 4.503(1) Å and c = 7.721(1) Å by using WinCSD software. 14 The values are within 3 e.s.d. equal to those given by Mewis [a = 4.500(1) Å and c = 7.716(2) Å 12 ].…”

Section: Sample Characterizationmentioning

confidence: 75%

Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark Plasma Sintering

Zhang

Tang

Schnelle

et al. 2010

Journal of Elec Materi

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Compact polycrystalline samples of SrZn 2 Sb 2 [space group P3m1, a = 4.503(1) Å , c = 7.721(1) Å ] were prepared by spark plasma sintering. Thermoelectric performance, Hall effect, and magnetic properties were investigated in the temperature range from 2 K to 650 K. The thermoelectric figure of merit ZT was found to increase with temperature up to ZT = 0.15 at 650 K. At this temperature the material showed a high Seebeck coefficient of +230 lV K À1 , low thermal conductivity of 1.3 W m À1 K À1 , but rather low electrical conductivity of 54 S cm À1 , together with a complex temperature behavior. SrZn 2 Sb 2 is a diamagnetic p-type conductor with a carrier concentration of 5 9 10 18 cm À3 at 300 K. The electronic structure was calculated within the density-functional theory (DFT), revealing a low density of states (DOS) of 0.43 states eV À1 cell À1 at the Fermi level.

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Section: Sample Characterizationmentioning

confidence: 75%

Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark Plasma Sintering

Zhang

Tang

Schnelle

et al. 2010

Journal of Elec Materi

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“…Fig. 4(a) shows two examples of a full profile structure refinement (program package CSD [7]) of the diffraction pattern recorded at 82 K. The intensities can be very well refined though with little less precision at the highest pressure. Thus, the fractional atomic parameters x Fe and x Ge , and hence the interatomic distances could be deduced.…”

Section: Powder Data At High Pressurementioning

confidence: 99%

“…A summary of the refinement data is given in Tables 1 and 2. The lattice parameter was determined from powder data on 12 reflections with the program package CSD [7] (image plate Guinier camera HUBER G670, Co-Ka 1 , l ¼ 178:8965 pm, LaB 6 (a ¼ 415:692 pm) as internal standard, T ¼ 295 K). All structural parameters are given in Table 3.…”

Section: Single Crystal Structure Determinationmentioning

confidence: 99%

Structural investigations of -FeGe at high pressure and low temperature

Wilhelm

Schmidt²,

Cardoso‐Gil³

et al. 2007

Science and Technology of Advanced Materials

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The structural parameters of -FeGe have been determined at ambient conditions using single crystal refinement. Powder diffraction has been carried out to determine structural properties and compressibility for pressures up to 30 GPa and temperatures as low as 82 K. The discontinuous change in the pressure dependence of the shortest Fe-Ge interatomic distance might be interpreted as a symmetryconserving transition and seems to be related to a magnetic phase boundary line. r

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“…Details of the diffraction measurements and crystallographic data of Si(cI16). Refinements are performed with the computer program WinCSD [27] Rietveld refinements are performed using Fullprof [28]. A Pseudo-Voigt function is used for profile simulation and a sixth order polynomial for modelling the background.…”

Section: Page 4 Of 11mentioning

confidence: 99%

Crystal Structure Refinement and Electronic Properties of Si(cI16)

Wosylus

Rösner

Schnelle

et al. 2009

Zeitschrift anorg allge chemie

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Abstract. Si(cI16) is prepared in polycrystalline form at 12(1.5) GPa at temperatures between 800(80) K and 1200(120) K. The crystal structure is refined by a full-profile method using x-ray powder diffraction data.Si(cI16) is diamagnetic (χ 0 = -5.6(1.8) × 10 -6 emu mol -1 ) and shows a weakly temperature-dependent electrical resistivity (ρ(300 K) = 0.3 × 10 -3 Ω m). Computations of structural and electronic properties of Si(cI16) within the local density approximation evidence the metastable character of the allotrope with respect to diamond-type silicon. The calculations yield a positional parameter which is in perfect agreement with the refined value. In agreement with the experimentally observed conductivity properties, the computed density of states evidence that the Fermi level of Si(cI16) is located in a pseudo-gap.

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Use of the CSD Program Package for Structure Determination from Powder Data

Cited by 482 publications

References 0 publications

Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark Plasma Sintering

Thermoelectric Properties of Polycrystalline SrZn2Sb2 Prepared by Spark Plasma Sintering

Structural investigations of -FeGe at high pressure and low temperature

Crystal Structure Refinement and Electronic Properties of Si(cI16)

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