DOI: 10.17188/1704718
title: Materials Data on Yb3C4 by Materials Project

description: 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.