Materials Data on CeAs2Pd3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276552· OSTI ID:1276552

CePd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.64 Å. There are four shorter (3.17 Å) and two longer (3.26 Å) Ce–As bond lengths. In the second Ce site, Ce is bonded to six Pd and six As atoms to form CeAs6Pd6 cuboctahedra that share edges with four equivalent PdCe4As4Pd4 cuboctahedra and faces with two equivalent CeAs6Pd6 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.23 Å) Ce–Pd bond lengths. There are four shorter (3.18 Å) and two longer (3.19 Å) Ce–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.02 Å. There are two shorter (2.57 Å) and two longer (2.67 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, one Pd, and four As atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.60 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, five Pd, and four As atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.43–2.69 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.50–2.77 Å. In the fifth Pd site, Pd is bonded to four equivalent Ce, four equivalent Pd, and four As atoms to form distorted PdCe4As4Pd4 cuboctahedra that share edges with four equivalent CeAs6Pd6 cuboctahedra and faces with two equivalent PdCe4As4Pd4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.77 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Ce and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to four Ce and five Pd 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: 1276552
• Report Number(s): mp-574159
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ce-Pd
CeAs2Pd3
crystal structure