Materials Data on ErAlB4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1651939· OSTI ID:1651939

ErAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.62–2.74 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.28–2.37 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.75 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.88 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Al3+, and three B+1.50- 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: 1651939
• Report Number(s): mp-1213107
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-B-Er
ErAlB4
crystal structure