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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThB2O5 by Materials Project

ThB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded to eight O2- atoms to form distorted edge-sharing ThO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.35–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThBO3 by Materials Project

ThBO3 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 BO6 octahedra. All Th–O bond lengths are 2.60 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.84 Å. O is bonded to four equivalent Th and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing OTh4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(BO2)4 by Materials Project

Th(BO2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.90 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and two B3+ atoms.

36 MATERIALS SCIENCE↗