Materials Data on Gd4Si2Ni2Bi by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1750775· OSTI ID:1750775

Gd4Ni2BiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to three Ni, three Si, and two equivalent Bi atoms. There are one shorter (2.86 Å) and two longer (3.38 Å) Gd–Ni bond lengths. There are one shorter (2.96 Å) and two longer (2.99 Å) Gd–Si bond lengths. Both Gd–Bi bond lengths are 3.22 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to one Ni, two equivalent Si, and three equivalent Bi atoms. The Gd–Ni bond length is 2.87 Å. Both Gd–Si bond lengths are 2.96 Å. There are two shorter (3.21 Å) and one longer (3.32 Å) Gd–Bi bond lengths. In the third Gd site, Gd is bonded in a 8-coordinate geometry to three Ni, four Si, and one Bi atom. There are two shorter (2.96 Å) and one longer (3.06 Å) Gd–Ni bond lengths. There are a spread of Gd–Si bond distances ranging from 2.99–3.15 Å. The Gd–Bi bond length is 3.56 Å. In the fourth Gd site, Gd is bonded in a 11-coordinate geometry to five Ni, four Si, and two equivalent Bi atoms. There are one shorter (2.86 Å) and four longer (2.96 Å) Gd–Ni bond lengths. There are three shorter (3.00 Å) and one longer (3.13 Å) Gd–Si bond lengths. Both Gd–Bi bond lengths are 3.28 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Gd, three equivalent Si, and one Bi atom. There are two shorter (2.37 Å) and one longer (2.60 Å) Ni–Si bond lengths. The Ni–Bi bond length is 3.12 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Gd and three Si atoms. There are one shorter (2.40 Å) and two longer (2.48 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Gd and two equivalent Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Gd and four Ni atoms. Bi is bonded in a 9-coordinate geometry to eight Gd and one Ni atom.

• 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: 1750775
• Report Number(s): mp-1213412
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Gd-Ni-Si
Gd4Si2Ni2Bi
crystal structure