Materials Data on Zr9S2 by Materials Project
Zr9S2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.67 Å. In the third Zr site, Zr is bonded in a bent 150 degrees geometry to one Zr and two equivalent S atoms. The Zr–Zr bond length is 3.14 Å. Both Zr–S bond lengths are 2.73 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Zr atoms. All Zr–Zr bond lengths are 3.02 Å. In the fifth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zr and two equivalent S atoms. Both Zr–S bond lengths are 2.60 Å. S is bonded in a 8-coordinate geometry to eight Zr atoms.