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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErNiC2 by Materials Project

ErNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.61 Å) and four longer (2.65 Å) Er–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.93 Å) and two longer (1.99 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Er3+, 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 Er4Ni13C4 by Materials Project

Er4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Er–Ni bond distances ranging from 2.63–3.20 Å. All Er–C bond lengths are 2.70 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.66–3.02 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Er and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the second Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form NiEr4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiEr4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.40 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Er and two C atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Er, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.42 Å. The Ni–C bond length is 1.87 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Er and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiEr4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Er, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ni2C5 by Materials Project

Er4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven C+3.20- atoms to form distorted ErC7 pentagonal bipyramids that share corners with two equivalent CEr5NiC pentagonal bipyramids, corners with five equivalent ErC7 pentagonal bipyramids, edges with four equivalent ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. There are a spread of Er–C bond distances ranging from 2.34–2.60 Å. In the second Er3+ site, Er3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Er–C bond lengths are 2.65 Å. In the third Er3+ site, Er3+ is bonded to six C+3.20- atoms to form ErC6 octahedra that share corners with four equivalent ErC6 octahedra, edges with four equivalent ErC6 octahedra, and edges with eight equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.56–2.64 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are a spread of Ni–C bond distances ranging from 1.93–2.11 Å. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Er3+, one Ni2+, and one C+3.20- atom to form distorted CEr5NiC pentagonal bipyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with five equivalent CEr5NiC pentagonal bipyramids, edges with four equivalent CEr6 octahedra, and edges with four equivalent CEr5NiC 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 Er3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with four equivalent CEr6 octahedra, edges with four equivalent CEr6 octahedra, and edges with eight equivalent CEr5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗