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Materials Data on YbC2 by Materials Project

YbC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.58 Å) and eight longer (2.77 Å) Yb–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Yb2+ and one C1- atom. The C–C bond length is 1.26 Å.

36 MATERIALS SCIENCE↗

Materials Data on Yb15C19 by Materials Project

Yb15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Yb+2.93+ sites. In the first Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.53 Å) and four longer (2.58 Å) Yb–C bond lengths. In the second Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–C bond distances ranging from 2.57–2.73 Å. In the third Yb+2.93+ site, Yb+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Yb–C bond distances ranging from 2.48–2.79 Å. In the fourth Yb+2.93+ site, Yb+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Yb–C bond distances ranging from 2.48–2.77 Å. In the fifth Yb+2.93+ site, Yb+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing YbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Yb–C bond distances ranging from 2.57–2.80 Å. There are six inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to five Yb+2.93+ and one C+2.32- atom. The C–C bond length is 1.33 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four Yb+2.93+ and two C+2.32- atoms. The C–C bond length is 1.33 Å. In the fourth C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to five Yb+2.93+ and one C+2.32- atom. In the sixth C+2.32- site, C+2.32- is bonded to six Yb+2.93+ atoms to form a mixture of edge and corner-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗

Materials Data on Yb2C3 by Materials Project

Yb2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine equivalent C+1.33- atoms. There are a spread of Yb–C bond distances ranging from 2.60–2.87 Å. C+1.33- is bonded in a 7-coordinate geometry to six equivalent Yb2+ and one C+1.33- atom. The C–C bond length is 1.29 Å.

36 MATERIALS SCIENCE↗

Materials Data on Yb3C4 by Materials Project

Yb3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded to six C2- atoms to form YbC6 octahedra that share corners with two equivalent YbC6 octahedra, corners with four equivalent YbC7 pentagonal bipyramids, and edges with four equivalent YbC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.49 Å) and four longer (2.60 Å) Yb–C bond lengths. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six C2- atoms to form YbC6 octahedra that share a cornercorner with one YbC6 octahedra and edges with four equivalent YbC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Yb–C bond distances ranging from 2.43–2.61 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to seven C2- atoms to form distorted YbC7 pentagonal bipyramids that share a cornercorner with one YbC6 octahedra, corners with two equivalent YbC7 pentagonal bipyramids, edges with three YbC6 octahedra, edges with two equivalent YbC7 pentagonal bipyramids, and faces with two equivalent YbC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Yb–C bond distances ranging from 2.56–2.87 Å. In the fourth Yb+2.67+ site, Yb+2.67+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Yb–C bond distances ranging from 2.50–2.84 Å. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded to six Yb+2.67+ atoms to form CYb6 octahedra that share corners with nine CYb6 octahedra and edges with eight CYb5C octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the second C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both C–Yb bond lengths are 2.50 Å. In the fourth C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Yb bond distances ranging from 2.50–2.61 Å. In the fifth C2- site, C2- is bonded to six Yb+2.67+ atoms to form a mixture of corner and edge-sharing CYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Yb bond distances ranging from 2.50–2.61 Å. In the sixth C2- site, C2- is bonded to five Yb+2.67+ and one C2- atom to form a mixture of distorted corner and edge-sharing CYb5C octahedra. The corner-sharing octahedra tilt angles range from 1–86°. The C–C bond length is 1.34 Å. In the seventh C2- site, C2- is bonded in a 6-coordinate geometry to four equivalent Yb+2.67+ and two equivalent C2- atoms. In the eighth C2- site, C2- is bonded in a 6-coordinate geometry to five Yb+2.67+ and one C2- atom. The C–C bond length is 1.25 Å.

36 MATERIALS SCIENCE↗

Materials Data on Yb2C by Materials Project

Yb2C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Yb2C sheets oriented in the (0, 0, 1) direction. Yb2+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Yb–C bond lengths are 2.53 Å. C4- is bonded to six equivalent Yb2+ atoms to form distorted edge-sharing CYb6 octahedra.

36 MATERIALS SCIENCE↗

Materials Data on YbC6 by Materials Project

YbC6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent C+0.33- atoms to form edge-sharing YbC12 cuboctahedra. All Yb–C bond lengths are 2.63 Å. C+0.33- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three equivalent C+0.33- atoms. All C–C bond lengths are 1.45 Å.

36 MATERIALS SCIENCE↗