Materials Data on Lu2Cr2C3 by Materials Project

Abstract

Lu2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Lu–C bond distances ranging from 2.38–2.53 Å. Cr3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–2.00 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Lu3+ and three equivalent Cr3+ atoms to form distorted CLu3Cr3 octahedra that share corners with six equivalent CLu4Cr2 octahedra, edges with six equivalent CLu3Cr3 octahedra, and a faceface with one CLu4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. In the second C4- site, C4- is bonded to four equivalent Lu3+ and two equivalent Cr3+ atoms to form CLu4Cr2 octahedra that share corners with twelve equivalent CLu3Cr3 octahedra, edges with two equivalent CLu4Cr2 octahedra, and faces with two equivalent CLu3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 44–58°.