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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to one N3- and five Br1- atoms. The Li–N bond length is 1.92 Å. There are one shorter (2.60 Å) and four longer (3.22 Å) Li–Br bond lengths. N3- is bonded to six equivalent Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, faces with six equivalent BrLi12 cuboctahedra, faces with four equivalent NLi6 octahedra, and faces with four equivalent BrLi6 octahedra. In the second Br1- site, Br1- is bonded to six equivalent Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra and faces with eight equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10BrN3 by Materials Project

Li10N3Br crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Br1- atoms. Both Li–N bond lengths are 2.09 Å. Both Li–Br bond lengths are 2.90 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.04 Å. N3- is bonded to seven Li1+ atoms to form a mixture of corner and edge-sharing NLi7 pentagonal bipyramids. Br1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Br2N by Materials Project

Li5NBr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three equivalent Br1- atoms. The Li–N bond length is 1.94 Å. There are two shorter (2.68 Å) and one longer (2.78 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.96 Å. N3- is bonded to six Li1+ atoms to form corner-sharing NLi6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 crystallizes in the monoclinic P2_1/c 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 one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are one shorter (2.65 Å) and two longer (2.81 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and four Br1- atoms. The Li–N bond length is 1.94 Å. There are a spread of Li–Br bond distances ranging from 2.64–3.22 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.65–2.89 Å. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBrN by Materials Project

LiNBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiNBr sheet oriented in the (1, 0, 0) direction. Li is bonded to one N and three equivalent Br atoms to form a mixture of edge and corner-sharing LiBr3N tetrahedra. The Li–N bond length is 2.23 Å. There are one shorter (2.50 Å) and two longer (2.53 Å) Li–Br bond lengths. N is bonded in a single-bond geometry to one Li atom. Br is bonded in a trigonal non-coplanar geometry to three equivalent Li atoms.

36 MATERIALS SCIENCE↗