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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5B4 by Materials Project

Li5B4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to five B atoms. There are a spread of Li–B bond distances ranging from 2.38–2.52 Å. In the second Li site, Li is bonded in a single-bond geometry to one B atom. The Li–B bond length is 2.16 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six equivalent B atoms. There are three shorter (2.40 Å) and three longer (2.56 Å) Li–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded to six Li and one B atom to form a mixture of distorted edge, face, and corner-sharing BLi6B pentagonal bipyramids. The B–B bond length is 1.62 Å. In the second B site, B is bonded in a 8-coordinate geometry to four Li and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB by Materials Project

LiB is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiB frameworks. Li is bonded to four equivalent B atoms to form distorted corner-sharing LiB4 tetrahedra. All Li–B bond lengths are 2.09 Å. B is bonded to four equivalent Li atoms to form distorted corner-sharing BLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB by Materials Project

LiB crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent B atoms. All Li–B bond lengths are 2.44 Å. B is bonded in a body-centered cubic geometry to six equivalent Li and two equivalent B atoms. Both B–B bond lengths are 1.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB3 by Materials Project

LiB3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight B atoms. All Li–B bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B is bonded to two equivalent Li and five B atoms to form a mixture of distorted corner, edge, and face-sharing BLi2B5 hexagonal pyramids. There are a spread of B–B bond distances ranging from 1.72–1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Li and five B atoms. The B–B bond length is 1.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.40–2.75 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.01 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Li and six B atoms. There are two shorter (1.86 Å) and two longer (2.22 Å) B–B bond lengths. In the third B site, B is bonded in a 7-coordinate geometry to one Li and nine B atoms. There are a spread of B–B bond distances ranging from 1.81–2.32 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to twelve equivalent B atoms. All Li–B bond lengths are 2.52 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is six shorter (1.84 Å) and one longer (1.90 Å) B–B bond length. In the second B site, B is bonded in a tetrahedral geometry to four equivalent B atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. All B–B bond lengths are 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to twenty B atoms. There are four shorter (2.37 Å) and sixteen longer (2.61 Å) Li–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is two shorter (1.79 Å) and four longer (1.82 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.79–1.96 Å. In the third B site, B is bonded in a 2-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.26 Å. In the fourth B site, B is bonded in a distorted hexagonal bipyramidal geometry to eight B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to twelve equivalent B atoms to form distorted LiB12 cuboctahedra that share corners with twelve equivalent LiB12 cuboctahedra and faces with four equivalent BB10 tetrahedra. All Li–B bond lengths are 2.49 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–2.04 Å. In the second B site, B is bonded in a 8-coordinate geometry to two equivalent Li and seven B atoms. There are four shorter (1.94 Å) and one longer (2.11 Å) B–B bond lengths. In the third B site, B is bonded to ten B atoms to form distorted BB10 tetrahedra that share faces with four equivalent LiB12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine B atoms. There are three shorter (2.42 Å) and six longer (2.44 Å) Li–B bond lengths. There are eleven inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Li and six B atoms. There are a spread of B–B bond distances ranging from 1.73–1.87 Å. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. All B–B bond lengths are 1.78 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to seven B atoms. Both B–B bond lengths are 1.84 Å. In the seventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There is one shorter (1.84 Å) and two longer (1.87 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–1.99 Å. In the tenth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.77–1.87 Å. In the eleventh B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. Both B–Li bond lengths are 2.44 Å. There are a spread of B–B bond distances ranging from 1.74–1.99 Å.

36 MATERIALS SCIENCE↗