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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrSiO4 by Materials Project

ZrSiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.30 Å) Zr–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiO4 by Materials Project

ZrSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiO by Materials Project

ZrSiO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to four equivalent Si and five equivalent O atoms. All Zr–Si bond lengths are 2.81 Å. There are one shorter (2.23 Å) and four longer (2.42 Å) Zr–O bond lengths. Si is bonded to four equivalent Zr and four equivalent Si atoms to form distorted SiZr4Si4 hexagonal bipyramids that share corners with four equivalent SiZr4Si4 hexagonal bipyramids, corners with twelve equivalent OZr5 trigonal bipyramids, edges with four equivalent SiZr4Si4 hexagonal bipyramids, edges with four equivalent OZr5 trigonal bipyramids, and faces with four equivalent SiZr4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.35 Å. O is bonded to five equivalent Zr atoms to form distorted OZr5 trigonal bipyramids that share corners with twelve equivalent SiZr4Si4 hexagonal bipyramids, corners with four equivalent OZr5 trigonal bipyramids, edges with four equivalent SiZr4Si4 hexagonal bipyramids, and edges with eight equivalent OZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiO4 by Materials Project

ZrSiO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. Si4+ is bonded to six O2- atoms to form distorted edge-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.73–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Si2O5 by Materials Project

Zr2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Zr–O bond lengths are 2.43 Å. In the second Zr site, Zr is bonded to twelve O atoms to form distorted ZrO12 cuboctahedra that share corners with four equivalent ZrO12 cuboctahedra, faces with four equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.48 Å) and four longer (2.75 Å) Zr–O bond lengths. Si is bonded to five O atoms to form distorted SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent ZrO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.96 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Zr and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OZr4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O site, O is bonded in a linear geometry to four equivalent Zr and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiO3 by Materials Project

ZrSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent O2- atoms to form ZrO12 cuboctahedra that share corners with twelve equivalent ZrO12 cuboctahedra, faces with six equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Zr–O bond lengths are 2.59 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent ZrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.83 Å. O2- is bonded in a distorted linear geometry to four equivalent Zr2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiO2 by Materials Project

ZrSiO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr is bonded to six equivalent O atoms to form distorted edge-sharing ZrO6 octahedra. There are two shorter (2.22 Å) and four longer (2.25 Å) Zr–O bond lengths. Si is bonded in a square co-planar geometry to four equivalent O atoms. All Si–O bond lengths are 2.35 Å. O is bonded to three equivalent Zr and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing OZr3Si2 trigonal bipyramids.

36 MATERIALS SCIENCE↗