Materials Data on LaSb3Pd by Materials Project

Abstract

LaPdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.57 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.83 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.05 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Pd2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.35 Å.