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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSiB6 by Materials Project

LiB6Si is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to nine B and two equivalent Si atoms. There are a spread of Li–B bond distances ranging from 2.31–2.63 Å. There are one shorter (2.37 Å) and one longer (2.54 Å) Li–Si bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. There are a spread of B–B bond distances ranging from 1.76–1.82 Å. The B–Si bond length is 2.03 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li, five B, and one Si atom. All B–B bond lengths are 1.83 Å. The B–Si bond length is 2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Li, five B, and one Si atom. Both B–B bond lengths are 1.82 Å. The B–Si bond length is 2.06 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is one shorter (1.80 Å) and one longer (1.94 Å) B–B bond length. Si is bonded in a 6-coordinate geometry to two equivalent Li and four B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSiB by Materials Project

LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Li–Si bond lengths are 2.50 Å. B3+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing BSi4 tetrahedra. All B–Si bond lengths are 2.17 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSi2B by Materials Project

LiBSi2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to two equivalent B and nine Si atoms. Both Li–B bond lengths are 2.34 Å. There are a spread of Li–Si bond distances ranging from 2.59–2.85 Å. B is bonded to two equivalent Li and four Si atoms to form a mixture of distorted edge and corner-sharing BLi2Si4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.05 Å) and two longer (2.08 Å) B–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to five equivalent Li, two equivalent B, and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Li, two equivalent B, and two Si atoms. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗