Single-crystal Structure and Solid-state NMR of Ga2–xScxO3 (x = 0.83)

Ben Yahia H, van Wüllen L, Balamurugan S, Rodewald UCh, Eckert H, Pöttgen R

Abstract

olorless needles of Ga2-xScxO3 (x = 0.83) were isolated during the crystal growth of La3Ga3Sc 2O12 in a K2WO4 flux. The structure was refined from X-ray single-crystal data: β-Ga2O3 type,C2/m, Z = 4, a = 12.716(4), b = 3.1566(6), c = 5.928(5) Å β = 102.57(3)̊V = 232.2 ̊A3, wR2 = 0.0618, 429 F2 values, 32 variables. The structure is based on infinite double chains of edge-sharing Sc/GaO6 octahedra running along the b axis. The GaO 4 tetrahedra connect these chains by sharing corners and form a three-dimensional framework. The oxygen atoms form a distorted ccp pattern. The 45Sc NMR spectra confirm the presence of a single scandium site, while 71Ga NMR data clearly prove the partial occupancy of the scandium site by gallium atoms. The nuclear electric quadrupolar parameters of 45Sc and 71Ga are discussed in relation to the crystallographic atomic environments.