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ZrS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrS2 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent S2- atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.58 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Zr4+ atoms.
SZr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–S bond lengths are 2.62 Å. S2- is bonded to six equivalent Zr2+ atoms to form a mixture of corner and edge-sharing SZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
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.
SZr is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.88 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Zr2+ atoms.
ZrS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrS3 sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Zr–S bond distances ranging from 2.62–2.75 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Zr2+ and one S+0.67- atom. The S–S bond length is 2.07 Å. In the second S+0.67- site, S+0.67- is bonded to four equivalent Zr2+ atoms to form a mixture of distorted edge and corner-sharing SZr4 trigonal pyramids. In the third S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Zr2+ and one S+0.67- atom.
Zr5S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.54 Å) and three longer (2.74 Å) Zr–S bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zr–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.20+ atoms. In the second S2- site, S2- is bonded to four Zr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SZr4 tetrahedra.