Materials Data on CoAsSe by Materials Project

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

DOI:https://doi.org/10.17188/1720057· OSTI ID:1720057

CoAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form CoAs3Se3 octahedra that share corners with twelve equivalent CoAs3Se3 octahedra, corners with three equivalent SeCo3As tetrahedra, and corners with three equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Co–As bond lengths are 2.39 Å. All Co–Se bond lengths are 2.41 Å. As1- is bonded to three equivalent Co3+ and one Se2- atom to form AsCo3Se trigonal pyramids that share corners with three equivalent CoAs3Se3 octahedra, corners with nine equivalent SeCo3As tetrahedra, and corners with six equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Co3+ and one As1- atom to form distorted SeCo3As tetrahedra that share corners with three equivalent CoAs3Se3 octahedra, corners with six equivalent SeCo3As tetrahedra, and corners with nine equivalent AsCo3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

• 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: 1720057
• Report Number(s): mp-1226036
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Co-Se
CoAsSe
crystal structure