Materials Data on TaCrCo by Materials Project

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

DOI:https://doi.org/10.17188/1700766· OSTI ID:1700766

CoCrTa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are a spread of Ta–Ta bond distances ranging from 2.92–2.95 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. There are two shorter (2.95 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Co atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.84 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Co atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–Cr bond distances ranging from 2.81–2.85 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ta–Co bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta and six Co atoms to form distorted CrTa6Co6 cuboctahedra that share corners with four equivalent CoTa6Cr4Co2 cuboctahedra, corners with fourteen CrTa6Co6 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with four equivalent CrTa6Cr4Co2 cuboctahedra, and faces with fourteen CoTa6Cr4Co2 cuboctahedra. There are a spread of Cr–Co bond distances ranging from 2.31–2.45 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with eight CrTa6Co6 cuboctahedra, corners with ten CoTa6Cr4Co2 cuboctahedra, edges with two equivalent CrTa6Cr4Co2 cuboctahedra, edges with four equivalent CoTa6Cr2Co4 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with ten CrTa6Co6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.30–2.47 Å. Both Cr–Co bond lengths are 2.49 Å. In the third Cr site, Cr is bonded to six Ta, four equivalent Cr, and two equivalent Co atoms to form CrTa6Cr4Co2 cuboctahedra that share corners with six CrTa6Co6 cuboctahedra, corners with twelve CoTa6Cr4Co2 cuboctahedra, edges with six CrTa6Co6 cuboctahedra, faces with eight equivalent CrTa6Cr4Co2 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. Both Cr–Co bond lengths are 2.48 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ta, four Cr, and two equivalent Co atoms to form CoTa6Cr4Co2 cuboctahedra that share corners with four equivalent CoTa6Cr2Co4 cuboctahedra, corners with eight CrTa6Co6 cuboctahedra, edges with six equivalent CoTa6Cr4Co2 cuboctahedra, faces with eight CoTa6Cr4Co2 cuboctahedra, and faces with twelve CrTa6Co6 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. In the second Co site, Co is bonded to six Ta, two equivalent Cr, and four Co atoms to form distorted CoTa6Cr2Co4 cuboctahedra that share corners with eight CoTa6Cr4Co2 cuboctahedra, corners with ten CrTa6Cr4Co2 cuboctahedra, edges with two equivalent CoTa6Cr2Co4 cuboctahedra, edges with four equivalent CrTa6Cr4Co2 cuboctahedra, faces with eight CrTa6Co6 cuboctahedra, and faces with ten CoTa6Cr4Co2 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.44 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: 1700766
• Report Number(s): mp-1218022
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cr-Ta
TaCrCo
crystal structure