TY - JOUR
T1 - Single-crystal structures, optical absorptions, and electronic distributions of thorium oxychalcogenides ThOQ (Q = S, Se, Te)
AU - Koscielski, Lukasz A.
AU - Ringe, Emilie
AU - Van Duyne, Richard P.
AU - Ellis, Donald E.
AU - Ibers, James A.
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2012/8/6
Y1 - 2012/8/6
N2 - The compounds ThOS, ThOSe, and ThOTe have been synthesized, and their structures have been determined by means of single-crystal X-ray diffraction methods. All three compounds adopt the PbFCl structure type in the tetragonal space group D 4h 7 - P4/nmm. More precise crystallographic data have been obtained for ThOS and ThOSe, which had previously only been known from X-ray powder diffraction data. ThOS, ThOSe, and ThOTe are yellow-, orange-, and black-colored, respectively. From single-crystal optical absorption measurements the band gaps are 2.22, 1.65, and 1.45 eV, respectively. Optical band gaps, ionic charges, and densities of states were calculated for the three compounds with the use of Density Functional methods.
AB - The compounds ThOS, ThOSe, and ThOTe have been synthesized, and their structures have been determined by means of single-crystal X-ray diffraction methods. All three compounds adopt the PbFCl structure type in the tetragonal space group D 4h 7 - P4/nmm. More precise crystallographic data have been obtained for ThOS and ThOSe, which had previously only been known from X-ray powder diffraction data. ThOS, ThOSe, and ThOTe are yellow-, orange-, and black-colored, respectively. From single-crystal optical absorption measurements the band gaps are 2.22, 1.65, and 1.45 eV, respectively. Optical band gaps, ionic charges, and densities of states were calculated for the three compounds with the use of Density Functional methods.
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U2 - 10.1021/ic300510x
DO - 10.1021/ic300510x
M3 - Article
C2 - 22799890
AN - SCOPUS:84864623588
SN - 0020-1669
VL - 51
SP - 8112
EP - 8118
JO - Inorganic chemistry
JF - Inorganic chemistry
IS - 15
ER -