Materials Data on Ce2(MnCu3)3 by Materials Project

Abstract

Ce2(MnCu3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mn and seven Cu atoms to form a mixture of distorted face and edge-sharing CeMn5Cu7 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.65–3.01 Å. There are a spread of Ce–Cu bond distances ranging from 2.77–3.07 Å. In the second Ce site, Ce is bonded to four Mn and eight Cu atoms to form distorted CeMn4Cu8 cuboctahedra that share edges with eight CeMn5Cu7 cuboctahedra and faces with two equivalent CeMn4Cu8 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.72–3.02 Å. There are a spread of Ce–Cu bond distances ranging from 2.87–3.05 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. Both Mn–Mn bond lengths are 2.65 Å. There are two shorter (2.53 Å) and four longer (2.68 Å) Mn–Cu bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to three Ce and eight Cu atoms. There are a spread of Mn–Cu bond distances ranging from 2.50–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.50 Å) and four longer (2.69 Å) Mn–Cu bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, one Mn, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.68 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, two Mn, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.66 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four Mn and six Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Mn and eight Cu atoms. Both Cu–Cu bond lengths are 2.46 Å.