TY  - JOUR
AU  - Ahrens, E.
AU  - Nitsche, F.
AU  - Doert, Th.
AU  - Ruck, M.
TI  - Single-crystal X-ray diffraction investigation of the reversible order-disorder phase transition in iron-deficient TlFe2-xSe2
JO  - Crystal research and technology
VL  - 49
IS  - 1
SN  - 0232-1300
CY  - Weinheim
PB  - Wiley-VCH
M1  - DESY-2014-01835
SP  - 32 - 37
PY  - 2014
AB  - A reversible phase transition was found for iron-deficient TlFe2–xSe2 (x ≈ 0.4) and investigated on single crystals using high temperature synchrotron radiation X-ray diffraction. Full data sets have been collected at room temperature and at 200°C to evaluate the structures. The high-temperature form (space group I4/mmm, lattice parameters a = 3.8919(3) Å, c = 14.027(3) Å) shows complete statistical disorder of iron positions and vacancies in a ThCr2Si2 type structure. The low-temperature form corresponds to a √5×√5 superstructure of the ThCr2Si2 type (I4/m, a = 8.6966(2) Å, c = 14.009(9) Å) and shows partial ordering of iron positions and vacancies. A group-subgroup relation can be compiled between both structures.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000337297500006
DO  - DOI:10.1002/crat.201300223
UR  - https://bib-pubdb1.desy.de/record/167493
ER  -