Materials Data on Ba2Y by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1656040· OSTI ID:1656040

YBa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to five Ba and four equivalent Y atoms. There are one shorter (4.13 Å) and four longer (4.36 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 3.98 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Y atoms. All Ba–Ba bond lengths are 4.51 Å. All Ba–Y bond lengths are 3.94 Å. In the third Ba site, Ba is bonded in a body-centered cubic geometry to eight Y atoms. There are four shorter (3.75 Å) and four longer (3.76 Å) Ba–Y bond lengths. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine Ba atoms. All Ba–Ba bond lengths are 4.36 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Ba atoms. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Ba 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: 1656040
• Report Number(s): mp-1228459
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Y
Ba2Y
crystal structure