title: Spin Frustration and Magnetic Ordering from One-Dimensional Stacking of Cr3 Triangles in TiCrIr2B2.
abstract: Spin-frustrated chains of Cr3 triangles are found in the new metal boride TiCrIr2B2 by synergistic experimental and theoretical investigations. Although magnetic ordering is found at 275 K, competing ferro- and anti-ferromagnetic interactions coupled with spin frustration induce a rather small total magnetic moment (0.05 μB at 5 T), and density functional theory (DFT) calculations propose a canted, nonlinear magnetic ground-state ordering in the new phase. TiCrIr2B2 crystallizes in the hexagonal Ti1+xOs2-xRuB2 structure type (space group P6̅2m, No. 189, Pearson symbol hP18). The structure contains trigonal planar B4 boron fragments with B-B distances of 1.76(3) Å alternating along the c-direction with Cr3 triangles with intra- and intertriangle Cr-Cr distances of 2.642(9) and 3.185(1) Å, respectively. Magnetization measurements of TiCrIr2B2 reveal ferrimagnetic behavior and a large, negative Weiss constant of -750 K. DFT calculations demonstrate a strong site preference of Cr for the triangle sites, as well as magnetic frustration due to indirect anti-ferromagnetic interactions within the Cr3 triangles.
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University , Landoltweg 1, D-52056 Aachen, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Küpers
authors.affiliation: Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Laura
authors.initials: L
authors.lastname: Lutz-Kappelman
authors.affiliation: Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.|Department of Chemistry, University of California Riverside , Riverside, California 92521, United States.
authors.forename: Yuemei
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Department of Chemistry, Iowa State University , Ames, Iowa 50011, United States.
authors.forename: Gordon J
authors.initials: GJ
authors.lastname: Miller
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University , Landoltweg 1, D-52056 Aachen, Germany.|Department of Chemistry, University of California Riverside , Riverside, California 92521, United States.
authors.forename: Boniface P T
authors.initials: BP
authors.lastname: Fokwa