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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.
Zr23S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Zr+2.78+ sites. In the first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.63 Å. In the fourth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–S bond distances ranging from 2.61–2.70 Å. In the fifth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.56–2.71 Å. In the sixth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the seventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.61 Å. In the eighth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the ninth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.64 Å. In the tenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–S bond distances ranging from 2.53–2.68 Å. In the eleventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–S bond distances ranging from 2.61–2.69 Å. In the twelfth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.64 Å. In the thirteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the fourteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the fifteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the sixteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.71 Å. In the seventeenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.72 Å. In the eighteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.65 Å. In the nineteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.65 Å. In the twentieth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.62 Å. In the twenty-first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.72 Å. In the twenty-second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.52–2.64 Å. In the twenty-third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the ninth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the fifteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share a cornercorner with one SZr6 octahedra and edges with two SZr5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth S2- site, S2- is bonded to six Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr6 octahedra. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the nineteenth S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the twentieth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-third S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr6 octahedra, corners with two SZr5 square pyramids, and edges with four SZr5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids.
Zr3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Zr–S bond distances ranging from 2.53–2.64 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Zr–S bond distances ranging from 2.59–2.75 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.63–2.74 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.64–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the sixth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the seventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the eighth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.55 Å) and four longer (2.61 Å) Zr–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the second S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the eighth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the ninth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ 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.
Zr3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent S atoms. All Zr–S bond lengths are 3.02 Å. S is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing SZr12 cuboctahedra.
Zr21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent S atoms. All Zr–S bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a single-bond geometry to one S atom. The Zr–S bond length is 2.83 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.61 Å. In the fifth Zr site, Zr is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.66–3.20 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Zr–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Zr atoms. In the second S site, S is bonded in a 7-coordinate geometry to eight Zr atoms.
Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.63 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.
Zr3S4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.56 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are four shorter (2.63 Å) and two longer (2.67 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.
Zr3S2 is Ilmenite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Zr–S bond lengths. S is bonded to six equivalent Zr atoms to form a mixture of distorted face, edge, and corner-sharing SZr6 pentagonal pyramids.
Zr13S2Zr2SZr25S24 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zr13S2 sheet oriented in the (0, 0, 1) direction; one Zr25S24 sheet oriented in the (0, 0, 1) direction; and one Zr2S sheet oriented in the (0, 0, 1) direction. In the Zr13S2 sheet, there are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Zr and three equivalent S atoms. The Zr–Zr bond length is 3.39 Å. All Zr–S bond lengths are 2.66 Å. In the third Zr site, Zr is bonded to eight Zr atoms to form ZrZr8 hexagonal bipyramids that share corners with seven ZrZr8 hexagonal bipyramids, corners with three equivalent SZr6 pentagonal pyramids, and edges with eighteen ZrZr8 hexagonal bipyramids. There are one shorter (3.36 Å) and six longer (3.39 Å) Zr–Zr bond lengths. In the fourth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.43 Å) Zr–Zr bond lengths. In the fifth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the sixth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the seventh Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the eighth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the ninth Zr site, Zr is bonded in a 3-coordinate geometry to one Zr and three equivalent S atoms. The Zr–Zr bond length is 3.40 Å. All Zr–S bond lengths are 2.67 Å. In the tenth Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.66 Å. In the eleventh Zr site, Zr is bonded to eight Zr atoms to form ZrZr8 hexagonal bipyramids that share corners with seven ZrZr8 hexagonal bipyramids, corners with three equivalent SZr6 pentagonal pyramids, and edges with eighteen ZrZr8 hexagonal bipyramids. There are one shorter (3.36 Å) and six longer (3.39 Å) Zr–Zr bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to six Zr atoms to form distorted SZr6 pentagonal pyramids that share corners with three equivalent ZrZr8 hexagonal bipyramids and edges with six equivalent SZr6 pentagonal pyramids. In the second S site, S is bonded to six Zr atoms to form distorted SZr6 pentagonal pyramids that share corners with three equivalent ZrZr8 hexagonal bipyramids and edges with six equivalent SZr6 pentagonal pyramids. In the Zr25S24 sheet, there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.63 Å. In the second Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.63 Å. In the third Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.62 Å. In the fourth Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.61 Å. In the fifth Zr site, Zr is bonded to six equivalent S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.61 Å. In the sixth Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.61 Å. There are five inequivalent S sites. In the first S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the second S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the third S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the fourth S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the fifth S site, S is bonded to six equivalent Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the Zr2S sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.64 Å. S is bonded to six Zr atoms to form distorted edge-sharing SZr6 pentagonal pyramids.
Zr2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four S atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to five S atoms. There are four shorter (2.68 Å) and one longer (3.28 Å) Zr–S bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.66 Å) and one longer (2.77 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a T-shaped geometry to three S atoms. There are a spread of Zr–S bond distances ranging from 2.73–2.85 Å. In the fifth Zr site, Zr is bonded to five S atoms to form distorted edge-sharing ZrS5 trigonal bipyramids. There are one shorter (2.65 Å) and four longer (2.69 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.99 Å. There are three inequivalent S sites. In the first S site, S is bonded to seven Zr atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Zr atoms.