Materials Data on PrErMn4Co13 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1684030· OSTI ID:1684030

ErPrMn4Co13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Er–Mn bond lengths. There are a spread of Er–Co bond distances ranging from 2.98–3.27 Å. Pr is bonded in a 10-coordinate geometry to one Mn and sixteen Co atoms. The Pr–Mn bond length is 3.04 Å. There are a spread of Pr–Co bond distances ranging from 2.99–3.32 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Co bond distances ranging from 2.50–2.76 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Pr, three Mn, and ten Co atoms. Both Mn–Mn bond lengths are 2.59 Å. There are a spread of Mn–Co bond distances ranging from 2.52–2.75 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Er, two Mn, and eight Co atoms. There are a spread of Mn–Co bond distances ranging from 2.40–2.45 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.52–2.67 Å. In the fourth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPr2ErMn2Co7 cuboctahedra. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Er, two equivalent Pr, three Mn, and six Co atoms to form distorted CoPr2ErMn3Co6 cuboctahedra that share corners with ten CoPr2ErMn3Co6 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrEr2Mn2Co7 cuboctahedra. The Co–Co bond length is 2.43 Å. In the seventh Co site, Co is bonded to two equivalent Er, one Pr, three Mn, and six Co atoms to form distorted CoPrEr2Mn3Co6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr2ErMn3Co6 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the eighth Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, two Mn, and eight 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: 1684030
• Report Number(s): mp-1220103
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Er-Mn-Pr
PrErMn4Co13
crystal structure