Crystal structure of Li 0.33MoO 3, a stoichiometric, triclinic, lithium molybdenum bronze
Abstract
The crystal structure of Li 0.33MoO 3, the first structurally well-characterized triclinic bronze, has been determined from single-crystal X-ray diffraction data. Li 0.33MoO 3 crystallizes in space group P overline1 with a = 13.079(2), b = 15.453(2), c = 7.476(1) Å, α = 96.97(2), β = 106.56(2), γ = 103.368(9)°, Z = 24, and RF = 0.032 for 10,664 reflections with F2o ≥ 3 σ( F2o). Distorted lithium and molybdenum octahedra form V 2O 5-type layers parallel to the ac plane. Each layer contains six unique MoO 6 units and two unique LiO 6 units. Four such layers, two of which are unique, are interconnected through edge and corner sharing to form a three-dimensional network structure. The location of lithium atoms at completely occupied octahedral sites establishes the stoichiometric composition LiMo 3O 9. Examination of the structure suggests that Li 0.33MoO 3 should be a semiconductor except along c where metallic conduction is possible.
- Publication:
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Journal of Solid State Chemistry France
- Pub Date:
- August 1986
- DOI:
- 10.1016/0022-4596(86)90120-9
- Bibcode:
- 1986JSSCh..64...47T