Materials Data on Gd3Mn3Ga2Si by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677761· OSTI ID:1677761

Gd3Mn3SiGa2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.20–3.35 Å. There are one shorter (2.97 Å) and two longer (2.99 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.22–3.38 Å. There are one shorter (2.97 Å) and two longer (2.98 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to six Mn, three Ga, and two equivalent Si atoms. There are a spread of Gd–Mn bond distances ranging from 3.19–3.37 Å. There are one shorter (2.96 Å) and two longer (3.00 Å) Gd–Ga bond lengths. Both Gd–Si bond lengths are 2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are one shorter (2.86 Å) and one longer (2.91 Å) Mn–Mn bond lengths. There are two shorter (2.66 Å) and one longer (2.82 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. The Mn–Mn bond length is 2.85 Å. There are two shorter (2.65 Å) and one longer (2.83 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Gd, two Mn, three Ga, and one Si atom. There are two shorter (2.66 Å) and one longer (2.79 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Gd and six Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Gd and three Mn atoms. Si is bonded in a 9-coordinate geometry to six Gd and three Mn 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: 1677761
• Report Number(s): mp-1225060
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Gd-Mn-Si
Gd3Mn3Ga2Si
crystal structure