Materials Data on CeSb3Pd by Materials Project
CePdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.22–3.47 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.22–3.33 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, corner, and face-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.84 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.27 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Pd2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.10 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one Ce3+, four equivalent Pd2+, and one Sb+1.67- atom.