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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmNiC2 by Materials Project

TmNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.59 Å) and four longer (2.64 Å) Tm–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Tm3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Ni2C5 by Materials Project

Tm4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven C+3.20- atoms to form distorted TmC7 pentagonal bipyramids that share corners with two equivalent CTm5NiC pentagonal bipyramids, corners with five equivalent TmC7 pentagonal bipyramids, edges with four equivalent TmC6 octahedra, edges with two equivalent TmC7 pentagonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. There are a spread of Tm–C bond distances ranging from 2.32–2.58 Å. In the second Tm3+ site, Tm3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Tm–C bond lengths are 2.62 Å. In the third Tm3+ site, Tm3+ is bonded to six C+3.20- atoms to form TmC6 octahedra that share corners with four equivalent TmC6 octahedra, edges with four equivalent TmC6 octahedra, and edges with eight equivalent TmC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–C bond distances ranging from 2.53–2.62 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are two shorter (1.93 Å) and one longer (2.11 Å) Ni–C bond lengths. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Tm3+, one Ni2+, and one C+3.20- atom to form distorted CTm5NiC pentagonal bipyramids that share corners with two equivalent TmC7 pentagonal bipyramids, corners with five equivalent CTm5NiC pentagonal bipyramids, edges with four equivalent CTm6 octahedra, and edges with four equivalent CTm5NiC pentagonal bipyramids. The C–C bond length is 1.39 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Tm3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with four equivalent CTm6 octahedra, edges with four equivalent CTm6 octahedra, and edges with eight equivalent CTm5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗