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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbAlB14 by Materials Project

YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Yb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlB4 by Materials Project

YbAlB4 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Yb3+ is bonded to twelve B+1.50- atoms to form YbB12 cuboctahedra that share edges with four equivalent YbB12 cuboctahedra, edges with eight equivalent AlB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.58 Å) Yb–B bond lengths. Al3+ is bonded to twelve B+1.50- atoms to form AlB12 cuboctahedra that share edges with four equivalent AlB12 cuboctahedra, edges with eight equivalent YbB12 cuboctahedra, faces with four equivalent YbB12 cuboctahedra, and faces with four equivalent AlB12 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.54 Å) Al–B bond lengths. There are two 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 Yb3+, two equivalent Al3+, and three B+1.50- atoms. There is two shorter (1.79 Å) and one longer (1.97 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlB4 by Materials Project

YbAlB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Yb3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.63–2.74 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 2.26–2.37 Å. There are three 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 Yb3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.79 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlB4 by Materials Project

YbAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Yb–B bond distances ranging from 2.62–2.75 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 2.25–2.37 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 four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.78–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Yb3+, four equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.77 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 Yb3+, two equivalent Al3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗