Materials Data on Tc3Pd by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690780· OSTI ID:1690780

Tc3Pd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Tc+0.67- sites. In the first Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing TcTc9Pd3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. All Tc–Pd bond lengths are 2.81 Å. In the second Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form TcTc12 cuboctahedra that share corners with six equivalent TcTc12 cuboctahedra, edges with eighteen TcTc9Pd3 cuboctahedra, and faces with eighteen TcTc9Pd3 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the third Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing TcTc9Pd3 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. All Tc–Pd bond lengths are 2.81 Å. In the fourth Tc+0.67- site, Tc+0.67- is bonded to sixteen Tc+0.67- atoms to form a mixture of edge, face, and corner-sharing TcTc16 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.72–5.48 Å. In the fifth Tc+0.67- site, Tc+0.67- is bonded to nine Tc+0.67- and three equivalent Pd2+ atoms to form TcTc9Pd3 cuboctahedra that share corners with seventeen TcTc9Pd3 cuboctahedra, edges with sixteen TcTc9Pd3 cuboctahedra, and faces with fifteen TcTc16 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. All Tc–Pd bond lengths are 2.81 Å. In the sixth Tc+0.67- site, Tc+0.67- is bonded to twelve Tc+0.67- atoms to form TcTc12 cuboctahedra that share corners with eleven TcTc13Pd3 cuboctahedra, edges with sixteen TcTc9Pd3 cuboctahedra, and faces with twenty-one TcTc13Pd3 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.74 Å) Tc–Tc bond lengths. In the seventh Tc+0.67- site, Tc+0.67- is bonded to thirteen Tc+0.67- and three equivalent Pd2+ atoms to form TcTc13Pd3 cuboctahedra that share corners with seventeen TcTc9Pd3 cuboctahedra, edges with twenty TcTc9Pd3 cuboctahedra, and faces with twenty-five TcTc13Pd3 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.74–5.48 Å. All Tc–Pd bond lengths are 2.81 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent Tc+0.67- atoms. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six Tc+0.67- 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: 1690780
• Report Number(s): mp-1217424
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-Tc
Tc3Pd
crystal structure