Materials Data on YThCo10 by Materials Project

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

DOI:https://doi.org/10.17188/1748145· OSTI ID:1748145

ThYCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.83–3.18 Å. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.16 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Th, two equivalent Y, and six Co atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded to two equivalent Th, one Y, and six Co atoms to form distorted CoYTh2Co6 cuboctahedra that share corners with nineteen CoY2Th2Co8 cuboctahedra, edges with twelve CoY2Th2Co8 cuboctahedra, and faces with nine CoYTh2Co6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.45 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four equivalent Y and eight Co atoms to form CoY4Co8 cuboctahedra that share corners with sixteen CoY2Th2Co8 cuboctahedra, edges with eighteen CoY2Th2Co8 cuboctahedra, and faces with ten CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.44 Å. In the fourth Co site, Co is bonded to four equivalent Th and eight Co atoms to form CoTh4Co8 cuboctahedra that share corners with twenty-four CoY2Th2Co8 cuboctahedra, edges with ten CoY2Th2Co8 cuboctahedra, and faces with fourteen CoYTh2Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the fifth Co site, Co is bonded to two equivalent Th, two equivalent Y, and eight Co atoms to form a mixture of edge, face, and corner-sharing CoY2Th2Co8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Co–Co 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: 1748145
• Report Number(s): mp-1215983
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Th-Y
YThCo10
crystal structure