Materials Data on LaVSb3 by Materials Project

Abstract

LaVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.41 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–Sb bond distances ranging from 2.73–2.76 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.08 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one La3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent V5+, and one Sb+2.67- atom.