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LiZn is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiZn frameworks. Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.67 Å. Zn is bonded to four equivalent Li atoms to form distorted corner-sharing ZnLi4 tetrahedra.
LiZn(OCl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There are one shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. There are one shorter (2.39 Å) and one longer (2.65 Å) Li–Cl bond lengths. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to two O and two Cl atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. There are one shorter (2.46 Å) and one longer (2.54 Å) Li–Cl bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. The Li–Cl bond length is 2.52 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–O bond length. There are one shorter (2.45 Å) and one longer (2.71 Å) Li–Cl bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.37 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.35 Å. In the third Zn site, Zn is bonded to four Cl atoms to form distorted corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.41 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.18–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.38 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one O and one Cl atom. The O–Cl bond length is 2.42 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 2.34 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Cl atom. The O–Cl bond length is 1.66 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Li and two Zn atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to one Li and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two Li and one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn and one O atom. In the ninth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eleventh Cl site, Cl is bonded in a distorted trigonal pyramidal geometry to three Li and one Zn atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Zn atom.
ZnLi(BH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.94–2.09 Å. In the second Li1+ site, Li1+ is bonded to five H+0.50+ atoms to form distorted LiH5 trigonal bipyramids that share corners with three BH4 tetrahedra and an edgeedge with one BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.90–2.17 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.81–2.07 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.79–2.19 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one LiH5 trigonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.26 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one LiH5 trigonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the fourth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one LiH5 trigonal bipyramid. There is three shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. In the fifth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.26 Å. In the sixth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH5 trigonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty-four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Zn2+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the twenty-first H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the twenty-second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twenty-third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twenty-fourth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Anode-free solid-state Li batteries promise significant increases in energy densities compared to current commercial batteries that rely on liquid electrolytes. Major challenges persist in controlling morphological evolution during the plating and stripping of lithium metal at the anode current collector. Elemental additives that alloy with lithium have been found to modify the plating and stripping behavior of lithium. Many alloying elements form intermetallics with lithium and the mobility of Li through these intermetallics is believed to have an important effect on morphological evolution. This study shows that Li transport coefficients through intermetallics span a wide range in values, with the B32 LiAl intermetallic predicted to have a Li tracer diffusion coefficient as high as 10 –6 cm 2 /s at room temperature, which is 8 orders of magnitude larger than that of isostructural B32 LiZn. This work demonstrates the crucial role of vacancy concentration in controlling the mobility of Li atoms through intermetallics. While the migration barriers for Li-vacancy exchanges in both LiAl and LiZn are remarkably low, the superatomic conductivity in LiAl is shown to arise from the unique electronic structure of the B32 LiAl compound, which favors high concentrations of vacancies.