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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbH3(CO2)3 by Materials Project

TbH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.40–2.52 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbH3 by Materials Project

TbH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Tb3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Tb–H bond distances ranging from 2.15–2.50 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. In the second H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. In the third H1- site, H1- is bonded to four equivalent Tb3+ atoms to form a mixture of distorted face, edge, and corner-sharing HTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbH3 by Materials Project

TbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.25 Å) and six longer (2.60 Å) Tb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Tb3+ atoms to form HTb6 octahedra that share corners with six equivalent HTb6 octahedra, corners with twenty-four equivalent HTb4 tetrahedra, edges with twelve equivalent HTb6 octahedra, and faces with eight equivalent HTb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent Tb3+ atoms to form HTb4 tetrahedra that share corners with twelve equivalent HTb6 octahedra, corners with sixteen equivalent HTb4 tetrahedra, edges with six equivalent HTb4 tetrahedra, and faces with four equivalent HTb6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗