Crystal and magnetic structures of the spin-trimer compounds Ca3 Cu3xNix (PO4)4 (x=0,1,2)

Details Crystal and magnetic structures of the spin-trimer compounds Ca3 Cu3xNix (PO4)4 (x=0,1,2) Crystal and magnetic structures of the spin-trimer compounds Ca3 Cu3xNix (PO4)4 (x=0,1,2)

2007-09-14

arxiv.org/abs/0709.2250v1

PHYSICAL REVIEW B 76, 174433 (2007)

Physics

Condensed Matter

Materials Science

14 pages (double spacing), 4 tables, 9 figures, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.76.174433

Crystal and magnetic structures of a series of novel quantum spin trimer system Ca3Cu3xNix(PO4)4 (x=0,1,2) were studied by neutron powder diffraction at the temperatures 1.5-290 K. The composition with one Ni per trimer (x=1) has a monoclinic structure (space group P 21 /a, no. 14) with the unit cell parameters a = 17.71 A, b = 4.89 A, c = 8.85 A and = 123.84 deg at T=290 K. The (x=2) composition crystallizes in the C 2/c space group (no. 15) with the doubled unit cell along c-axis. Each trimer is formed by two crystallographic positions: one in the middle and the second one at the ends of the trimer. We have found that the middle position is occupied by the Cu2+, whereas the end positions are equally populated with the Cu2+ and Ni2+ for (x=1) while in the (x=2) the trimers were found to be of only one type Ni-Cu-Ni. Below TN = 20 K the (x=2) compound shows an antiferromagnetic ordering with propagation vector star {[1/2,1/2, 0], [-1/2,1/2, 0]} The magnetic structure is very well described with the irreducible representation tau22 using both arms of the star {k} with the magnetic moments 1.89(1) muB and 0.62(2) muB for Ni2+ and Cu2+ ions, respectively. We note that our powder diffraction data cannot be fitted by a model containing only one arm of the propagation vector star. The Cu/Ni-spins form both parallel and antiparallel configurations in the different trimers, implying substantial effect of the inter-trimer interaction on the overall magnetic structure.

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