Abstract

The oxyselenide Sm3GaSe5O was prepared by reaction of Sm2O3, Sm, Ga2Se3, and Se at 950 ​°C. It adopts a new monoclinic structure type (space group P21/m, a ​= ​11.042(9) Å, b ​= ​3.9761(3) Å, c ​= ​21.2458(17) Å, β ​= ​92.2436(14)°, Z ​= ​4) built up of Sm–Se, Sm–O, and Ga–Se blocks. GaSe5 trigonal bipyramids, which are unprecedented, are the most unusual feature of this structure. Electronic structure calculations corroborate the occurrence of primarily ionic bonding within the Sm–Se and Sm–O blocks and covalent bonding within the Ga–Se blocks. Optical measurements reveal a nearly direct band gap of 1.2 ​eV, narrower than those of many other oxychalcogenides.

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