Materials Data on NdVSb3 by Materials Project

Abstract

NdVSb3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Sb+2.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.16–3.62 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.71–2.78 Å. In the second V5+ site, V5+ is bonded to five Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.71–2.78 Å. There are four inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one V5+ atom. In the second Sb+2.67- site, Sb+2.67- is bonded in a 1-coordinate geometry to four equivalent Nd3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one V5+ atom.