Crystal structure of lithium molybdenum purple bronze Li/sub 0. 9/Mo/sub 6/O/sub 17/

Journal Article · Thu Jan 01 04:00:00 EST 1987 · J. Solid State Chem.; (United States)

DOI:https://doi.org/10.1016/0022-4596(87)90231-3· OSTI ID:6948224

Onoda, M; Toriumi, K; Matsuda, Y; Sato, M

The crystal structure of the molybdenum ternary oxide Li/sub 0.9/Mo/sub 6/O/sub 17/ is determined by single-crystal X-ray diffraction. The crystal is monoclinic with space group P2/sub 1//m and the lattice constants are a = 12.762(2) A, b = 5.523(1) A, c = 9.499(1) A, ..beta.. = 90.61(1)/sup 0/, Z = 2. Full-matrix least-squares refinement gives the final values of R(F) = 0.033 and R/sub w/(F) = 0.066 for 3019 independent reflections. The unit cell contains six crystallographically independent molybdenum sites. One-third of the molybdenum atoms are located in oxygen tetrahedra, while the others are within oxygen octahedra. The structure is built up of slabs of the MoO/sub 6/ octahedra. Each slab consists of three layers of distorted ReO/sub 3/-type MoO/sub 6/ octahedra sharing corners. The structure is rather different from that of K/sub 0.9/Mo/sub 6/O/sub 17/, although the layered feature is still preserved. The lithium ions are located in the large vacant sites between the slabs. By the application of Zachariasen's bond length-bond strength relation to the observed Mo-O bonds, most of the conduction electrons are found to be located in the Mo(1) and Mo(4) octahedral sites which are associated in pairs to form the -Mo(1)-O(11)-Mo(4)-O(11)- double zigzag chains extending along the b-axis. Therefore the structural properties are considered to lead to the highly anisotropic electronic transport.

• Research Organization: Okazaki National Research Institutes, Japan
• OSTI ID: 6948224
• Journal Information: J. Solid State Chem.; (United States), Journal Name: J. Solid State Chem.; (United States) Vol. 66:1; ISSN JSSCB
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALKALI METAL COMPOUNDS
CHALCOGENIDES
COHERENT SCATTERING
CRYSTAL STRUCTURE
CRYSTALS
DATA
DIFFRACTION
EXPERIMENTAL DATA
INFORMATION
LATTICE PARAMETERS
LITHIUM COMPOUNDS
LITHIUM OXIDES
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
MONOCRYSTALS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
REFRACTORY METAL COMPOUNDS
SCATTERING
SPACE GROUPS
TRANSITION ELEMENT COMPOUNDS
X-RAY DIFFRACTION