Materials Data on PrSmSeS by Materials Project

Abstract

SmPrSeS is Halite, Rock Salt-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to two equivalent Se and four equivalent S atoms to form SmSe2S4 octahedra that share corners with six equivalent SmSe2S4 octahedra, edges with four equivalent SmSe2S4 octahedra, and edges with eight equivalent PrSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sm–Se bond lengths are 2.93 Å. All Sm–S bond lengths are 2.93 Å. Pr is bonded to four equivalent Se and two equivalent S atoms to form PrSe4S2 octahedra that share corners with six equivalent PrSe4S2 octahedra, edges with four equivalent PrSe4S2 octahedra, and edges with eight equivalent SmSe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Se bond lengths are 2.93 Å. Both Pr–S bond lengths are 2.93 Å. Se is bonded to two equivalent Sm and four equivalent Pr atoms to form SePr4Sm2 octahedra that share corners with six equivalent SePr4Sm2 octahedra, edges with four equivalent SePr4Sm2 octahedra, and edges with eight equivalent SPr2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to four equivalent Sm and two equivalent Pr atoms to form SPr2Sm4 octahedra that share corners with six equivalent SPr2Sm4 octahedra, edges with four equivalent SPr2Sm4 octahedra, and edges with eight equivalent SePr4Sm2 octahedra. The corner-sharing octahedral tilt angles are 0°.