Materials Data on Y2MnC4 by Materials Project

Abstract

Y2MnC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Y–C bond distances ranging from 2.39–2.65 Å. Mn2+ is bonded to four equivalent C2- atoms to form distorted MnC4 trigonal pyramids that share corners with four equivalent CY5C octahedra and edges with two equivalent MnC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Mn–C bond lengths are 1.96 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Mn2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Y3+ and one C2- atom to form distorted CY5C octahedra that share corners with six equivalent CY5C octahedra, corners with two equivalent MnC4 trigonal pyramids, and edges with seven equivalent CY5C octahedra. The corner-sharing octahedra tilt angles range from 8–53°.