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Materials Data on Cs2TmH4 by Materials Project

Cs2TmH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.40 Å. Tm is bonded to six H atoms to form corner-sharing TmH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.20 Å) Tm–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to four equivalent Cs and two equivalent Tm atoms. In the second H site, H is bonded in a distorted single-bond geometry to five equivalent Cs and one Tm atom.

36 MATERIALS SCIENCE↗

Materials Data on CsTmH3 by Materials Project

CsTmH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent H atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with eight equivalent TmH6 octahedra. All Cs–H bond lengths are 3.15 Å. Tm is bonded to six equivalent H atoms to form TmH6 octahedra that share corners with six equivalent TmH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–H bond lengths are 2.23 Å. H is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗