Materials Data on Ce4ZrCo25 by Materials Project

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

DOI:https://doi.org/10.17188/1699121· OSTI ID:1699121

Ce4ZrCo25 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.22 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.16 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.15 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.22 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.75–3.15 Å. There are twenty-five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.86 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.87 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.79 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.45 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. All Co–Co bond lengths are 2.45 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.48 Å. In the twelfth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifteenth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form CoZr4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoZr4Co8 cuboctahedra, and faces with ten CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the sixteenth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the seventeenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the nineteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the twentieth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the twenty-first Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. In the twenty-second Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-third Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fourth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fifth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra.

• 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: 1699121
• Report Number(s): mp-1227615
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Co-Zr
Ce4ZrCo25
crystal structure