Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Li3Zn”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Zn(Fe5O8)4 by Materials Project

Li3Zn(Fe5O8)4 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. There are twenty inequivalent Fe+2.95+ sites. In the first Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the second Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the third Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the fourth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fifth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the sixth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the seventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the eighth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. In the ninth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the tenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the eleventh Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. In the twelfth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the thirteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the fifteenth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the sixteenth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the eighteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the nineteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the twentieth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.95+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three Fe+2.95+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Fe+2.95+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Fe+2.95+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.95+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.95+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.95+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn by Materials Project

Li3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Zn4 tetrahedra. All Li–Li bond lengths are 2.78 Å. All Li–Zn bond lengths are 2.78 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Zn atoms. All Li–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn by Materials Project

Li3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Zn atoms to form distorted LiLi8Zn4 cuboctahedra that share corners with twelve equivalent LiLi8Zn4 cuboctahedra, edges with eight equivalent LiLi8Zn4 cuboctahedra, edges with eight equivalent ZnLi12 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with ten equivalent LiLi8Zn4 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.89 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.89 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Zn atoms. All Li–Zn bond lengths are 2.82 Å. Zn is bonded to twelve Li atoms to form ZnLi12 cuboctahedra that share corners with four equivalent ZnLi12 cuboctahedra, edges with eight equivalent ZnLi12 cuboctahedra, edges with sixteen equivalent LiLi8Zn4 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with eight equivalent LiLi8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn by Materials Project

Li3Zn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Zn atoms to form distorted LiLi8Zn4 cuboctahedra that share corners with four equivalent ZnLi12 cuboctahedra, corners with fourteen equivalent LiLi8Zn4 cuboctahedra, edges with six equivalent ZnLi12 cuboctahedra, edges with twelve equivalent LiLi8Zn4 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Zn4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.79–2.98 Å. There are two shorter (2.84 Å) and two longer (2.89 Å) Li–Zn bond lengths. Zn is bonded to twelve equivalent Li atoms to form ZnLi12 cuboctahedra that share corners with six equivalent ZnLi12 cuboctahedra, corners with twelve equivalent LiLi8Zn4 cuboctahedra, edges with eighteen equivalent LiLi8Zn4 cuboctahedra, faces with eight equivalent ZnLi12 cuboctahedra, and faces with twelve equivalent LiLi8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗