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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiBeB by Materials Project

LiBeB crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LiBeB sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to three equivalent B3- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Li–B bond lengths. Be2+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing BeB4 tetrahedra. There are a spread of Be–B bond distances ranging from 1.88–1.96 Å. B3- is bonded in a 9-coordinate geometry to three equivalent Li1+, four equivalent Be2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on LiBeB by Materials Project

LiBeB crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two lithium molecules; two Be2B sheets oriented in the (0, 0, 1) direction; and one LiB sheet oriented in the (0, 0, 1) direction. In each Be2B sheet, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.91 Å. In the second Be2+ site, Be2+ is bonded in a distorted trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.94 Å. B3- is bonded in a distorted hexagonal planar geometry to six Be2+ atoms. In the LiB sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms. All B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on LiBeB by Materials Project

LiBeB crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to six Be2+ and three B3- atoms. There are a spread of Li–Be bond distances ranging from 2.13–2.18 Å. There are one shorter (2.07 Å) and two longer (2.36 Å) Li–B bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Li–B bond lengths. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four Be2+ and three B3- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–Be bond lengths. There are two shorter (2.08 Å) and one longer (2.28 Å) Li–B bond lengths. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.06–2.43 Å. In the second Be2+ site, Be2+ is bonded in a distorted body-centered cubic geometry to four Li1+ and four B3- atoms. There are a spread of Be–B bond distances ranging from 2.01–2.22 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Li1+ and six Be2+ atoms. In the second B3- site, B3- is bonded to four Li1+ and two equivalent B3- atoms to form distorted edge-sharing BLi4B2 tetrahedra. Both B–B bond lengths are 2.02 Å. In the third B3- site, B3- is bonded in a 4-coordinate geometry to seven Li1+, four Be2+, and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗