Materials Data on ZrSb2 by Materials Project
ZrSb2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.07 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.50 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three Zr4+ and three Sb2- atoms. There are one shorter (2.94 Å) and two longer (3.11 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ and two equivalent Sb2- atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Zr4+ atoms.