Materials Data on YbPr3Co34 by Materials Project

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

DOI:https://doi.org/10.17188/1695324· OSTI ID:1695324

YbPr3Co34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Yb–Co bond distances ranging from 2.99–3.22 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.26 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.99–3.30 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.01–3.28 Å. There are twenty-two inequivalent Co sites. In the first Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.69 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. In the third Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form distorted CoYbPrCo10 cuboctahedra that share corners with twenty-one CoPr2Co10 cuboctahedra, edges with four CoYbPrCo10 cuboctahedra, and faces with seventeen CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.68 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the fifth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form distorted CoYbPrCo10 cuboctahedra that share corners with twenty CoPr2Co10 cuboctahedra, edges with four CoYbPrCo10 cuboctahedra, and faces with twenty CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.68 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. In the seventh Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with seventeen CoYbPrCo10 cuboctahedra, edges with ten CoPr2Co10 cuboctahedra, and faces with eighteen CoYbPrCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the eighth Co site, Co is bonded to three Pr and nine Co atoms to form CoPr3Co9 cuboctahedra that share corners with twenty-one CoPr2Co10 cuboctahedra, edges with eight CoYbPrCo10 cuboctahedra, and faces with twelve CoPr2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the ninth Co site, Co is bonded to one Yb, two equivalent Pr, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoYbPr2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the tenth Co site, Co is bonded to three Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the eleventh Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with nineteen CoYbPrCo10 cuboctahedra, edges with ten CoPr2Co10 cuboctahedra, and faces with fourteen CoYbPrCo10 cuboctahedra. There are two shorter (2.41 Å) and one longer (2.58 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to one Yb, two Pr, and nine Co atoms to form CoYbPr2Co9 cuboctahedra that share corners with nineteen CoPr2Co10 cuboctahedra, edges with eight CoYbPrCo10 cuboctahedra, and faces with sixteen CoPr2Co10 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.56 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to two equivalent Yb, one Pr, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoYb2PrCo9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to three Pr and nine Co atoms to form a mixture of face, edge, and corner-sharing CoPr3Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fifteenth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Co–Co bond lengths. In the sixteenth Co site, Co is bonded to two Pr and ten Co atoms to form CoPr2Co10 cuboctahedra that share corners with twenty CoYbPrCo10 cuboctahedra, edges with six CoYbPr2Co9 cuboctahedra, and faces with twelve CoYbPrCo10 cuboctahedra. Both Co–Co bond lengths are 2.58 Å. In the seventeenth Co site, Co is bonded to one Yb, one Pr, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoYbPrCo10 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to two Pr and ten Co atoms to form distorted CoPr2Co10 cuboctahedra that share corners with seventeen CoYbPrCo10 cuboctahedra, edges with seven CoYbPrCo10 cuboctahedra, and faces with thirteen CoPr2Co10 cuboctahedra. Both Co–Co bond lengths are 2.57 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one Yb and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the twenty-first Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. In the twenty-second Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.

• 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: 1695324
• Report Number(s): mp-1215883
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Pr-Yb
YbPr3Co34
crystal structure