No. 20002 Deposited with http://cryst.instr.yamaguchi-u.ac.jp/20002/

Journal: Journal of the Physical Society of Japan  Vol.69 No.11 pp.3581-3588

Title: Crystal Structures of {P(CH3)4}2CuCl4 in Phases I, II and III
Authors: Yasuo NISHIJIMA* and Hiroyuki MASHIYAMA+
Affiliation: Department of Physics, Faculty of Science, Yamaguchi University, Yamaguchi 753-8512
* Present address: Yamaguchi Pref. Fisheries High School, Senzaki 1002, Nagato, Yamaguchi 759-4106.
+ Corresponding author (e-mail: mashi@sci.yamaguchi-u.ac.jp)

(Received July 10, 2000)

Abstract:
The crystal structures of {P(CH3)4}2CuCl4 in phase I, II and III are determined by single crystal X-ray diffractometry.  The phase I is isomorphous to the normal phase of {N(CH3)4}2ZnCl4-type crystal, though the CuCl4 tetrahedron is fairly distorted from the regular tetrahedral shape.  The incommensurate phase II is refined by the use of the 4-dimensional superspace group.  The second harmonics of the modulation is comparably strong as the primary modulation at 360K. The incommensurate structure is compared with the room temperature phase III, where the cell dimension along the c axis is tripled. The structural transition sequence is discussed in connection to the size of tetrahedral monovalent cation.

Keywords: phase transition, incommensurate crystal, structure analysis, {P(CH3)4}2CuCl4

DEPOSITED DATA
AXS89-type xra file (text 87KB) for Phase I (385K)
REMOS85-type input file (text 10KB) for Phase II (360K)
REMOS85-type rd file (text 120KB) for Phase II (360K)
REMOS85-type out file (text 197KB) for Phase II (360K)
AXS89-type xra file (text 121KB) for Phase III (297K)

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