Materials Data on Ba4GaSn3 by Materials Project

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

DOI:https://doi.org/10.17188/1674428· OSTI ID:1674428

Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to one Ga and six Sn atoms. The Ba–Ga bond length is 3.73 Å. There are four shorter (3.64 Å) and two longer (3.76 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ba–Ga bond lengths are 3.73 Å. There are four shorter (3.66 Å) and one longer (3.71 Å) Ba–Sn bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ba–Ga bond lengths are 3.65 Å. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–Sn bond lengths. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Sn atoms. There are four shorter (3.64 Å) and three longer (3.76 Å) Ba–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba 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: 1674428
• Report Number(s): mp-1228036
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ga-Sn
Ba4GaSn3
crystal structure