Mj. Mombourquette et al., ATOM POSITIONS FROM HYPERFINE DATA FOR GERMANIUM CENTERS IN ALPHA-QUARTZ, Magnetic resonance in chemistry, 33, 1995, pp. 70-80
Germanium 3+ occurs in alpha-quartz substitutionally for silicon 4+, e
ither as complex anions \GeO4\(-) or these anions charge-compensated w
ith interstitial alkali cations, i.e., as two primary types of species
denoted by \GeO4/M\(O)(A,C), where M = Li, Na, A brief review of the
relevant literature is presented, Using the molecular-orbital spin pop
ulation for the unpaired electron in each center, available from Ge-73
and O-17 hyperfine data, an evaluation of the likely M(+) positions w
ithin the quartz structure has been performed, In part, the present ca
lculations were done to test the well known McConnell-Strathdee approa
ch with well defined experimental hyperfine data, A generalized discus
sion of atom-position determination by EPR, and problems encountered i
n the process, is included.