Materials Data on Nb4CoSe8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678178· OSTI ID:1678178

Nb4CoSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent NbSe6 pentagonal pyramids and faces with two equivalent CoSe6 octahedra. All Nb–Se bond lengths are 2.60 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CoSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.64 Å) Nb–Se bond lengths. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Co–Se bond lengths are 2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom.

• 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: 1678178
• Report Number(s): mp-1193368
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Nb-Se
Nb4CoSe8
crystal structure