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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThSiO4 by Materials Project

ThSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.47 Å) Th–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiO4 by Materials Project

ThSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.85 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Th4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiO3 by Materials Project

ThSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent O atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Th–O bond lengths are 2.75 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.94 Å. O is bonded in a distorted linear geometry to four equivalent Th and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(SiO)2 by Materials Project

Th(SiO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Th(SiO)2 clusters. Th4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Th–O bond lengths are 2.14 Å. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. O2- is bonded in a water-like geometry to one Th4+ and one Si atom.

36 MATERIALS SCIENCE↗