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Synthesis and Crystal Structures of Li2CuZrO4 Polymorphs

✍ Scribed by Christian Dussarrat; Glenn C. Mather; Vincent Caignaert; Bernadette Domengès; James G. Fletcher; Anthony R. West

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
1015 KB
Volume
166
Category
Article
ISSN
0022-4596

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✦ Synopsis

Two polymorphs of Li 2 CuZrO 4 have been synthesized and their structures characterized by X-ray, neutron and electron diffraction. Both have novel types of ordered rock salt structure. b-Li 2 CuZrO 4 is tetragonal, a=4.165(1) ( A, c=9.418(1) ( A, I-4m2, Z=4, R I =5.9%; the four sets of octahedral sites contain Zr, Li and partially ordered Li/Cu (two sets). c-Li 2 CuZrO 4 is orthorhombic, a=9.383(1) ( A, b=5.894(1) ( A, c=5.862(1) (

A, Cccm, Z=8, R I =6.3%: in this case, the four sets of octahedral cation sites are fully ordered. Both structures show Jahn-Teller cooperative elongation of CuO 6 octahedra. The transition from the low-temperature c polymorph to the high-temperature b phase is first order as indicated by the presence of a transition enthalpy at an onset temperature of 10471C on heating.

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