Materials Data on Pr2Co7 by Materials Project

Dataset · Thu Jul 19 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1663826· OSTI ID:1663826

Pr2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.24 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the fifth Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.53 Å. In the second Co site, Co is bonded to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra. All Co–Co bond lengths are 2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and one longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. Both Co–Pr bond lengths are 3.15 Å. There are two shorter (2.46 Å) and four longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr5Co7 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr5Co7 cuboctahedra, edges with ten CoPr4Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.48 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: 1663826
• Report Number(s): mp-1106330
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Pr
Pr2Co7
crystal structure