Materials Data on ZrSb by Materials Project
ZrSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to five Sb3- atoms to form ZrSb5 trigonal bipyramids that share corners with eight equivalent ZrSb7 pentagonal bipyramids, corners with six equivalent ZrSb5 trigonal bipyramids, edges with four equivalent ZrSb7 pentagonal bipyramids, and faces with two equivalent ZrSb7 pentagonal bipyramids. There are a spread of Zr–Sb bond distances ranging from 2.87–3.04 Å. In the second Zr3+ site, Zr3+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with six equivalent ZrSb7 pentagonal bipyramids, corners with four equivalent ZrSb5 trigonal bipyramids, edges with five equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb5 trigonal bipyramids, faces with three equivalent ZrSb7 pentagonal bipyramids, and a faceface with one ZrSb5 trigonal bipyramid. There are a spread of Zr–Sb bond distances ranging from 2.96–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Zr3+ atoms.