Materials Data on YbNdS3 by Materials Project

Abstract

NdYbS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.68 Å) and four longer (2.87 Å) Yb–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.77–3.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent Nd3+ atoms to form corner-sharing SYb2Nd2 tetrahedra.