Materials Data on Zr7Sb4 by Materials Project

Abstract

Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.00 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.