Materials Data on ScCoB4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1675857· OSTI ID:1675857

ScCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Sc–B bond distances ranging from 2.46–2.62 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.12–2.23 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 four equivalent Sc3+, two equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Co3+, and three B+1.50- atoms. Both B–B bond lengths are 1.70 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.71 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 Sc3+, two equivalent Co3+, 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: 1675857
• Report Number(s): mp-1191630
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Co-Sc
ScCoB4
crystal structure