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DOE OSTI2020

Materials Data on TmH3(CO2)3 by Materials Project

TmH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tm–O bond distances ranging from 2.35–2.49 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 Tm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one C2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TmH3 by Materials Project

TmH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Tm3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Tm–H bond distances ranging from 2.09–2.45 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tm3+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Tm3+ atoms. In the third H1- site, H1- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted corner, edge, and face-sharing HTm4 tetrahedra.

36 MATERIALS SCIENCE↗