Materials Data on CrGa by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688977· OSTI ID:1688977

CrGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Ga atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent GaCr12 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.79 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. Both Cr–Cr bond lengths are 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.48–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Cr atoms to form GaCr12 cuboctahedra that share faces with two equivalent CrCr6Ga6 cuboctahedra. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.00 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two equivalent Ga 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: 1688977
• Report Number(s): mp-1182452
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Ga
CrGa
crystal structure