The crystal structure of Li0.33MoO3, the first structurally well-characterized triclinic bronze, has been determined from single-crystal X-ray diffraction data. Li0.33MoO3 crystallizes in space group P1 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 ≥ 3σ(F2o). Distorted lithium and molybdenum octahedra form V2O5-type layers parallel to the ac plane. Each layer contains six unique MoO6 units and two unique LiO6 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 LiMo3O9. Examination of the structure suggests that Li0.33MoO3 should be a semiconductor except along c where metallic conduction is possible.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry