ZrB is Caswellsilverite-derived structured and crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. B(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of edge, face, and corner-sharing BZr6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°.
ZrB is Caswellsilverite-derived structured and crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. All Zr(1)-B(1) bond lengths are 2.42 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. All Zr(2)-B(1) bond lengths are 2.51 Å. B(1) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of edge, face, and corner-sharing BZr6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°.