Materials Data on SmAs2Pd3 by Materials Project

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

DOI:https://doi.org/10.17188/1674151· OSTI ID:1674151

SmPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Sm–Pd bond distances ranging from 3.22–3.63 Å. There are a spread of Sm–As bond distances ranging from 3.12–3.25 Å. In the second Sm site, Sm is bonded to six Pd and six As atoms to form SmAs6Pd6 cuboctahedra that share edges with four equivalent PdSm4As4Pd4 cuboctahedra and faces with two equivalent SmAs6Pd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.18 Å) Sm–Pd bond lengths. All Sm–As bond lengths are 3.19 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–2.98 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, five Pd, and four As atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.42–2.69 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three Sm, five 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 2.50–2.75 Å. In the fourth Pd site, Pd is bonded to four equivalent Sm, four equivalent Pd, and four As atoms to form distorted PdSm4As4Pd4 cuboctahedra that share edges with four equivalent SmAs6Pd6 cuboctahedra and faces with two equivalent PdSm4As4Pd4 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.75 Å) Pd–As bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Sm, one Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.49–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Sm and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Sm and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Sm and seven 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: 1674151
• Report Number(s): mp-1208854
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Pd-Sm
SmAs2Pd3
crystal structure