Materials Data on NdV2(FeCo)5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1680553· OSTI ID:1680553

NdV2(FeCo)5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two V, ten Fe, and eight Co atoms. There are one shorter (3.06 Å) and one longer (3.09 Å) Nd–V bond lengths. There are a spread of Nd–Fe bond distances ranging from 3.07–3.24 Å. There are four shorter (3.03 Å) and four longer (3.04 Å) Nd–Co bond lengths. There are two inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to one Nd, one V, six Fe, and six Co atoms. The V–V bond length is 2.38 Å. There are two shorter (2.58 Å) and four longer (2.60 Å) V–Fe bond lengths. There are two shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. In the second V site, V is bonded in a 10-coordinate geometry to one Nd, one V, four equivalent Fe, and eight Co atoms. All V–Fe bond lengths are 2.58 Å. There are four shorter (2.59 Å) and four longer (2.88 Å) V–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, two V, three Fe, and five Co atoms to form distorted FeNd2V2Fe3Co5 cuboctahedra that share corners with twelve FeNd2V2Fe3Co5 cuboctahedra, edges with five FeNd2V2Fe4Co4 cuboctahedra, and faces with eight FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.34 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.41–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms to form distorted FeNd2V2Fe4Co4 cuboctahedra that share corners with eight equivalent FeNd2V2Fe3Co5 cuboctahedra, edges with six FeNd2V2Fe4Co4 cuboctahedra, and faces with eight equivalent FeNd2V2Fe3Co5 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.75 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two V, five Fe, and three Co atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent V, four equivalent Fe, and four Co atoms. Both Co–Co bond lengths are 2.60 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to one Nd, four V, five Fe, and four Co atoms. The Co–Co bond length is 2.37 Å.

• 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: 1680553
• Report Number(s): mp-1220136
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Fe-Nd-V
NdV2(FeCo)5
crystal structure