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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiBrO3 by Materials Project

LiO3Br crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four LiO3Br ribbons oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Be3P3BrO12 by Materials Project

Li4Be3P3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Br1- atom to form LiBrO3 tetrahedra that share corners with three equivalent LiBrO3 tetrahedra, corners with three equivalent BeO4 tetrahedra, and corners with three equivalent PO4 tetrahedra. All Li–O bond lengths are 2.00 Å. The Li–Br bond length is 2.60 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent PO4 tetrahedra. All Be–O bond lengths are 1.64 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent BeO4 tetrahedra. All P–O bond lengths are 1.55 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one P5+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Al3Ge3BrO12 by Materials Project

Li4Al3Ge3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Br1- atom to form LiBrO3 tetrahedra that share corners with three equivalent LiBrO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Li–O bond lengths are 2.03 Å. The Li–Br bond length is 2.74 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ga3Si3BrO12 by Materials Project

Li4Ga3Si3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Br1- atom to form LiBrO3 tetrahedra that share corners with three equivalent LiBrO3 tetrahedra, corners with three equivalent GaO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.02 Å. The Li–Br bond length is 2.69 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Be3As3BrO12 by Materials Project

Li4Be3As3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Br1- atom to form LiBrO3 tetrahedra that share corners with three equivalent LiBrO3 tetrahedra, corners with three equivalent BeO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. All Li–O bond lengths are 1.99 Å. The Li–Br bond length is 2.63 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent AsO4 tetrahedra. All Be–O bond lengths are 1.64 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent BeO4 tetrahedra. All As–O bond lengths are 1.72 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Be2+, and one As5+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗