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Materials Data on ErC2 by Materials Project

ErC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted q4 geometry to ten equivalent C atoms. There are two shorter (2.42 Å) and eight longer (2.65 Å) Er–C bond lengths. C is bonded in a 6-coordinate geometry to five equivalent Er and one C atom. The C–C bond length is 1.31 Å.

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Materials Data on Er15C19 by Materials Project

Er15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.76 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.75 Å. In the third Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–C bond distances ranging from 2.48–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.57 Å) and one longer (2.60 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.58 Å) Er–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Er3+ and two C+2.37- atoms. Both C–C bond lengths are 1.35 Å. In the second C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form a mixture of corner and edge-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fourth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with six CEr6 octahedra and edges with twelve CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with ten CEr6 octahedra and edges with eight CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°.

36 MATERIALS SCIENCE↗

Materials Data on Er2C3 by Materials Project

Er2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.79 Å. C2- is bonded to six equivalent Er3+ and one C2- atom to form a mixture of distorted face, edge, and corner-sharing CEr6C trigonal bipyramids. The C–C bond length is 1.34 Å.

36 MATERIALS SCIENCE↗

Materials Data on Er3C4 by Materials Project

Er3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share corners with two equivalent ErC6 octahedra, corners with four equivalent ErC7 pentagonal bipyramids, and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.58 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share a cornercorner with one ErC6 octahedra and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.32–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven C+2.25- atoms to form distorted ErC7 pentagonal bipyramids that share a cornercorner with one ErC6 octahedra, corners with two equivalent ErC7 pentagonal bipyramids, edges with three ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.47–2.73 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Er–C bond distances ranging from 2.32–2.82 Å. There are nine inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Er bond lengths are 2.32 Å. In the third C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Er bond lengths are 2.32 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Er bond distances ranging from 2.32–2.61 Å. In the sixth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Er bond distances ranging from 2.32–2.61 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Er3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°. The C–C bond length is 1.35 Å. In the eighth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Er3+ and two equivalent C+2.25- atoms. In the ninth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Er3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.

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Materials Data on Er2C by Materials Project

Er2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Er2C sheets oriented in the (0, 0, 1) direction. Er is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Er–C bond lengths are 2.45 Å. C is bonded to six equivalent Er atoms to form edge-sharing CEr6 octahedra.

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