Materials Data on Zr2(V2Sb3)3 by Materials Project

Abstract

Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two Zr3+ and five V+3.50+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent V+3.50+ atoms.