Materials Data on Pr4ZrCo25 by Materials Project

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

DOI:https://doi.org/10.17188/1729481· OSTI ID:1729481

Pr4ZrCo25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two 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 2.91–3.26 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 2.87–3.20 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.74–3.18 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Zr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.87 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.44 Å) and two longer (2.48 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.62 Å. In the sixth Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr4Co8 cuboctahedra, edges with ten CoPr2Zr2Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the ninth Co site, Co is bonded to two equivalent Pr, two equivalent Zr, and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr2Zr2Co8 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.60 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the eleventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 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: 1729481
• Report Number(s): mp-1220153
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Pr-Zr
Pr4ZrCo25
crystal structure