Materials Data on CeCu4Sn by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279916· OSTI ID:1279916

CeCu4Sn crystallizes in the triclinic P1 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 twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.47 Å. There are a spread of Ce–Sn bond distances ranging from 3.32–3.57 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.45 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.49 Å. There are a spread of Ce–Sn bond distances ranging from 3.33–3.55 Å. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–2.68 Å. There are one shorter (2.81 Å) and one longer (3.34 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.69 Å. There are one shorter (2.84 Å) and one longer (3.29 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.66 Å. There are one shorter (2.84 Å) and one longer (3.28 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.64 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and one longer (2.74 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.65 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.70 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.63 Å. In the twelfth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.68 Å. There are one shorter (2.63 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are one shorter (2.70 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.82 Å) and one longer (3.33 Å) Cu–Sn bond lengths. In the fifteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu 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: 1279916
• Report Number(s): mp-640286
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Cu-Sn
CeCu4Sn
crystal structure