LiBeB crystallizes in the trigonal P3m1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 11-coordinate geometry to three equivalent Li(3), one Be(4), three equivalent Be(1), one B(1), and three equivalent B(2) atoms. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Be(2), three equivalent Be(3), three equivalent B(1), and three equivalent B(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent Li(1), three equivalent B(1), and three equivalent B(3) atoms. In the fourth Li site, Li(4) is bonded in a 11-coordinate geometry to one Be(1), one Be(3), three equivalent Be(2), three equivalent Be(4), and three equivalent B(4) atoms. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded in a 10-coordinate geometry to one Li(4), three equivalent Li(1), three equivalent Be(4), and three equivalent B(2) atoms. In the second Be site, Be(2) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(4), three equivalent Be(3), and three equivalent B(4) atoms. In the third Be site, Be(3) is bonded in a 10-coordinate geometry to one Li(4), three equivalent Li(2), three equivalent Be(2), and three equivalent B(4) atoms. In the fourth Be site, Be(4) is bonded in a 10-coordinate geometry to one Li(1), three equivalent Li(4), three equivalent Be(1), and three equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), and three equivalent B(3) atoms. In the second B site, B(2) is bonded in a distorted hexagonal planar geometry to three equivalent Li(1), three equivalent Be(1), and three equivalent Be(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to three equivalent Li(2), three equivalent Li(3), and three equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a distorted hexagonal planar geometry to three equivalent Li(4), three equivalent Be(2), and three equivalent Be(3) atoms.
LiBeB crystallizes in the trigonal P3m1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 11-coordinate geometry to three equivalent Li(3), one Be(4), three equivalent Be(1), one B(1), and three equivalent B(2) atoms. All Li(1)-Li(3) bond lengths are 2.56 Å. The Li(1)-Be(4) bond length is 2.25 Å. All Li(1)-Be(1) bond lengths are 2.50 Å. The Li(1)-B(1) bond length is 2.76 Å. All Li(1)-B(2) bond lengths are 2.64 Å. In the second Li site, Li(2) is bonded in a 10-coordinate geometry to one Be(2), three equivalent Be(3), three equivalent B(1), and three equivalent B(3) atoms. The Li(2)-Be(2) bond length is 2.48 Å. All Li(2)-Be(3) bond lengths are 2.69 Å. All Li(2)-B(1) bond lengths are 2.37 Å. All Li(2)-B(3) bond lengths are 2.37 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent Li(1), three equivalent B(1), and three equivalent B(3) atoms. All Li(3)-B(1) bond lengths are 2.16 Å. All Li(3)-B(3) bond lengths are 2.16 Å. In the fourth Li site, Li(4) is bonded in a 11-coordinate geometry to one Be(1), one Be(3), three equivalent Be(2), three equivalent Be(4), and three equivalent B(4) atoms. The Li(4)-Be(1) bond length is 2.39 Å. The Li(4)-Be(3) bond length is 2.29 Å. All Li(4)-Be(2) bond lengths are 2.56 Å. All Li(4)-Be(4) bond lengths are 2.59 Å. All Li(4)-B(4) bond lengths are 2.68 Å. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded in a 10-coordinate geometry to one Li(4), three equivalent Li(1), three equivalent Be(4), and three equivalent B(2) atoms. All Be(1)-Be(4) bond lengths are 1.99 Å. All Be(1)-B(2) bond lengths are 1.91 Å. In the second Be site, Be(2) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(4), three equivalent Be(3), and three equivalent B(4) atoms. All Be(2)-Be(3) bond lengths are 1.98 Å. All Be(2)-B(4) bond lengths are 1.90 Å. In the third Be site, Be(3) is bonded in a 10-coordinate geometry to one Li(4), three equivalent Li(2), three equivalent Be(2), and three equivalent B(4) atoms. All Be(3)-B(4) bond lengths are 1.94 Å. In the fourth Be site, Be(4) is bonded in a 10-coordinate geometry to one Li(1), three equivalent Li(4), three equivalent Be(1), and three equivalent B(2) atoms. All Be(4)-B(2) bond lengths are 1.94 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), and three equivalent B(3) atoms. All B(1)-B(3) bond lengths are 1.89 Å. In the second B site, B(2) is bonded in a distorted hexagonal planar geometry to three equivalent Li(1), three equivalent Be(1), and three equivalent Be(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to three equivalent Li(2), three equivalent Li(3), and three equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a distorted hexagonal planar geometry to three equivalent Li(4), three equivalent Be(2), and three equivalent Be(3) atoms.