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ZrSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are five shorter (2.75 Å) and two longer (2.92 Å) Zr–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to seven equivalent Zr4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.46 Å.
Zr2Si is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.83 Å. Si4- is bonded in a 10-coordinate geometry to eight equivalent Zr2+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.67 Å.
Zr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with three equivalent ZrSi6 octahedra, corners with five equivalent ZrSi7 pentagonal bipyramids, corners with four equivalent ZrSi6 pentagonal pyramids, edges with two equivalent ZrSi7 pentagonal bipyramids, edges with four equivalent ZrSi6 pentagonal pyramids, faces with two equivalent ZrSi6 octahedra, and faces with four equivalent ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Zr–Si bond distances ranging from 2.65–2.80 Å. In the second Zr+3.20+ site, Zr+3.20+ is bonded to seven Si4- atoms to form distorted ZrSi7 pentagonal bipyramids that share corners with four equivalent ZrSi6 octahedra, corners with six equivalent ZrSi7 pentagonal bipyramids, corners with five equivalent ZrSi6 pentagonal pyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, edges with two equivalent ZrSi6 pentagonal pyramids, faces with two equivalent ZrSi6 octahedra, faces with two equivalent ZrSi7 pentagonal bipyramids, and faces with four equivalent ZrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Zr–Si bond distances ranging from 2.77–3.15 Å. In the third Zr+3.20+ site, Zr+3.20+ is bonded to six Si4- atoms to form ZrSi6 octahedra that share corners with four equivalent ZrSi6 octahedra, corners with eight equivalent ZrSi7 pentagonal bipyramids, corners with six equivalent ZrSi6 pentagonal pyramids, faces with four equivalent ZrSi7 pentagonal bipyramids, and faces with four equivalent ZrSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–Si bond distances ranging from 2.77–2.89 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Zr+3.20+ and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Zr+3.20+ and one Si4- atom.
ZrSi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Zr–Si bond distances ranging from 2.72–2.99 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Zr and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å.
Zr5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent ZrSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent ZrSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Zr–Si bond distances ranging from 2.74–3.00 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Si4- atoms to form distorted ZrSi6 octahedra that share corners with six equivalent ZrSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent ZrSi6 octahedra, faces with two equivalent ZrSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. All Zr–Si bond lengths are 2.84 Å. Si4- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.
ZrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.94 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Zr4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å.
Zr3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.78–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.76–2.91 Å. Si is bonded in a 9-coordinate geometry to nine Zr atoms.
ZrSi crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr4+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.81 Å) and four longer (2.95 Å) Zr–Si bond lengths. Si4- is bonded in a 6-coordinate geometry to six equivalent Zr4+ atoms.
Zr5Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Si4- atoms to form distorted face-sharing ZrSi6 octahedra. There are a spread of Zr–Si bond distances ranging from 2.73–2.88 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Zr–Si bond lengths. In the third Zr+2.40+ site, Zr+2.40+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.64 Å) and two longer (2.74 Å) Zr–Si bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Zr–Si bond lengths. In the fifth Zr+2.40+ site, Zr+2.40+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to seven Zr+2.40+ atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom. The Si–Si bond length is 2.36 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom.
Zr3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Si atoms to form distorted ZrZr8Si4 cuboctahedra that share corners with four equivalent SiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Si4 cuboctahedra, edges with six equivalent SiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Si4 cuboctahedra, faces with four equivalent SiZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Si4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.95–3.17 Å. There are two shorter (3.01 Å) and two longer (3.06 Å) Zr–Si bond lengths. Si is bonded to twelve equivalent Zr atoms to form SiZr12 cuboctahedra that share corners with six equivalent SiZr12 cuboctahedra, corners with twelve equivalent ZrZr8Si4 cuboctahedra, edges with eighteen equivalent ZrZr8Si4 cuboctahedra, faces with eight equivalent SiZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Si4 cuboctahedra.
Zr3Si2 crystallizes in the tetragonal P4/mbm 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 in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to eight Zr+2.67+ and one Si4- atom. The Si–Si bond length is 2.47 Å.