title: Crystal structure, electronic structure, and physical properties of Ti1-deltaMo1+deltaAs4 and Ti1-deltaMo1+deltaSb4.
abstract: The new ternary pnictides, Ti(1-delta)Mo(1+delta)Pn4 (Pn = As, Sb), were uncovered during our search for novel thermoelectric materials. Both compounds crystallize in the OsGe2 type in the monoclinic space group C2/m, with lattice dimensions of a = 10.1222(9) A, b = 3.6080(3) A, c = 8.1884(8) A, beta = 120.230(2) degrees , and V = 258.38(7) A3 (Z = 2) for Ti(0.79(1))Mo(1.21)Sb4 and a = 9.1580(2) A, b = 3.3172(1) A, c = 7.6666(1) A, beta = 119.496(1) degrees , and V = 202.720(4) A3 (Z = 2) for Ti(0.86(2))Mo(1.14)As4. The electronic structure calculations predicted metallic behavior for these compounds, which was in agreement with the measured temperature dependence of the electrical conductivity and Seebeck coefficient.
authors.affiliation: Department of Chemistry, University of Waterloo, Waterloo, Ontario, N2L 3G1 Canada.
authors.forename: Shahab
authors.initials: S
authors.lastname: Derakhshan
authors.forename: Abdeljalil
authors.initials: A
authors.lastname: Assoud
authors.forename: Katja M
authors.initials: KM
authors.lastname: Kleinke
authors.forename: Holger
authors.initials: H
authors.lastname: Kleinke