Materials Data on NdCrSb3 by Materials Project

NdCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Nd–Sb bond distances ranging from 3.27–3.37 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cr–Sb bond distances ranging from 2.70–2.74 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb3- atoms. There are two shorter (3.05 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Nd3+, two equivalent Cr6+, and one Sb3- atom.