Materials Data on Gd3Ni7B2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1664788· OSTI ID:1664788

Gd3Ni7B2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to one Gd and twelve Ni atoms. The Gd–Gd bond length is 3.14 Å. There are a spread of Gd–Ni bond distances ranging from 2.99–3.08 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to two equivalent Gd, twelve Ni, and six B atoms. There are four shorter (2.93 Å) and eight longer (2.94 Å) Gd–Ni bond lengths. There are four shorter (2.95 Å) and two longer (2.96 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Gd, one Ni, and two B atoms. The Ni–Ni bond length is 2.60 Å. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Gd, one Ni, and two B atoms. The Ni–Ni bond length is 2.60 Å. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded to six equivalent Gd and six Ni atoms to form edge-sharing NiGd6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni 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: 1664788
• Report Number(s): mp-1192940
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Gd-Ni
Gd3Ni7B2
crystal structure