Materials Data on Ce2(MnNi)5 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753159· OSTI ID:1753159

Ce2(MnNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Mn and twelve Ni atoms. There are four shorter (2.95 Å) and two longer (2.99 Å) Ce–Mn bond lengths. All Ce–Ni bond lengths are 3.25 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Ni atoms. There are six shorter (2.92 Å) and four longer (3.25 Å) Ce–Mn bond lengths. All Ce–Ni bond lengths are 3.21 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, two equivalent Mn, and four equivalent Ni atoms. Both Mn–Mn bond lengths are 2.44 Å. All Mn–Ni bond lengths are 2.50 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Ce and six Ni atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Mn–Ni bond lengths. In the third Mn site, Mn is bonded to four equivalent Ce, four equivalent Mn, and four equivalent Ni atoms to form distorted MnCe4Mn4Ni4 cuboctahedra that share corners with four equivalent MnCe4Mn4Ni4 cuboctahedra, corners with twelve NiCe4Mn5Ni3 cuboctahedra, edges with two equivalent MnCe4Mn4Ni4 cuboctahedra, edges with eight equivalent NiCe4Mn5Ni3 cuboctahedra, faces with two equivalent MnCe4Mn4Ni4 cuboctahedra, and faces with eight equivalent NiCe4Mn5Ni3 cuboctahedra. All Mn–Ni bond lengths are 2.52 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Mn, and four equivalent Ni atoms to form distorted NiCe4Mn4Ni4 cuboctahedra that share corners with four equivalent MnCe4Mn4Ni4 cuboctahedra, corners with twelve NiCe4Mn5Ni3 cuboctahedra, edges with ten NiCe4Mn5Ni3 cuboctahedra, and faces with ten NiCe4Mn4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to four Ce, five Mn, and three Ni atoms to form distorted NiCe4Mn5Ni3 cuboctahedra that share corners with two equivalent MnCe4Mn4Ni4 cuboctahedra, corners with fourteen NiCe4Mn4Ni4 cuboctahedra, edges with two equivalent MnCe4Mn4Ni4 cuboctahedra, edges with eight NiCe4Mn4Ni4 cuboctahedra, faces with two equivalent MnCe4Mn4Ni4 cuboctahedra, and faces with eight NiCe4Mn4Ni4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.58 Å) Ni–Ni bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1753159
• Report Number(s): mp-1226973
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mn-Ni
Ce2(MnNi)5
crystal structure