Syntheses, crystal and electronic structures of ternary rare-earth zirconium sulfides, RE2ZrS5 (RE=Y, Ce and Pr)

Synthesis, Crystal and Electronic Structures, and Nonlinear Optical Properties of Y4Si3S12

“…All atoms are fully occupied in each atomic position. As shown in Figure 1 are comparable to many yttrium-sulfide compounds such as NaYP 2 S 6 (2.774-2.957 Å), [47] Y 3 Pd 0.5 SiS 7 (2.725-2.975 Å), [48] Y 2 ZrS 5 (2.805-2.961 Å) [49] Y 3 Mn 0.5 GeS 7 (2.722-2.984 Å) [50] Y 6 ZnSi 2 S 14 (2.728-2.957 Å), [34] and Li 6 Y 3 (PS 4 ) 5 (2.645-2.946 Å) [51] etc. The Si atoms reside in a distorted tetrahedron with two SiÀ S bonds of 2.103(5) Å, one SiÀ S bond of 2.115( 5) Å, and one SiÀ S bond of 2.156(5) Å.…”

“…The Y−S distances in the [Y1S 7 ] augmented triangular prism fall into the range of 2.755(4)–2.929(4) Å, which is close to the Y−S distances within the [Y2S 6 ] triangular prism of 2.782(3)–2.794(3) Å. The Y−S distances within Y 4 Si 3 S 12 are comparable to many yttrium‐sulfide compounds such as NaYP 2 S 6 (2.774–2.957 Å), [47] Y 3 Pd 0.5 SiS 7 (2.725–2.975 Å), [48] Y 2 ZrS 5 (2.805–2.961 Å) [49] Y 3 Mn 0.5 GeS 7 (2.722–2.984 Å) [50] Y 6 ZnSi 2 S 14 (2.728–2.957 Å), [34] and Li 6 Y 3 (PS 4 ) 5 (2.645–2.946 Å) [51] etc. The Si atoms reside in a distorted tetrahedron with two Si−S bonds of 2.103(5) Å, one Si−S bond of 2.115(5) Å, and one Si−S bond of 2.156(5) Å.…”