Materials Data on Ce3Mg2InAu3 by Materials Project

Abstract

Mg2Ce3Au3In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au and one In atom. There are a spread of Mg–Au bond distances ranging from 2.81–2.98 Å. The Mg–In bond length is 3.30 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Au and two equivalent In atoms. All Ce–Au bond lengths are 3.16 Å. Both Ce–In bond lengths are 3.37 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Au and two equivalent In atoms. There are a spread of Ce–Au bond distances ranging from 3.12–3.23 Å. Both Ce–In bond lengths are 3.49 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one In atom. The Au–In bond length is 3.01 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Mg, three Ce, and two equivalent In atoms. Both Au–In bond lengths are 2.93 Å. In is bonded to two equivalent Mg, six Ce, and four Au atoms to form distorted face-sharing InCe6Mg2Au4 cuboctahedra.