Materials Data on Nd5S4 by Materials Project
Nd5S4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nd5S4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six S atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.84 Å) and three longer (2.90 Å) Nd–S bond lengths. In the second Nd site, Nd is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing NdS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nd–S bond lengths are 2.88 Å. In the third Nd site, Nd is bonded in a distorted T-shaped geometry to three equivalent S atoms. All Nd–S bond lengths are 2.85 Å. There are two inequivalent S sites. In the first S site, S is bonded to six Nd atoms to form a mixture of corner and edge-sharing SNd6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S site, S is bonded to six Nd atoms to form a mixture of corner and edge-sharing SNd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.