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DOE OSTI2020

Materials Data on Li21Si5 by Materials Project

Li21Si5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.65 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.85 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Si atoms. There are three shorter (2.70 Å) and three longer (2.87 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.72 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to six Li and four Si atoms. All Li–Li bond lengths are 2.44 Å. There are one shorter (2.72 Å) and three longer (2.80 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Si atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) Li–Li bond lengths. There are a spread of Li–Si bond distances ranging from 2.83–2.99 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. All Li–Si bond lengths are 2.72 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Si atoms. The Li–Li bond length is 2.69 Å. There are one shorter (2.66 Å) and two longer (2.92 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.66 Å. There are one shorter (2.68 Å) and two longer (2.84 Å) Li–Si bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. All Li–Si bond lengths are 2.76 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.77 Å) and three longer (2.88 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.82 Å. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.65 Å) and three longer (2.90 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.79 Å. In the eleventh Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Si atoms. All Li–Si bond lengths are 2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to twelve Li atoms to form distorted face-sharing SiLi12 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7LiSi8 by Materials Project

KK6LiSi8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of four potassium molecules and one K6LiSi8 framework. In the K6LiSi8 framework, K1+ is bonded in a 6-coordinate geometry to six Si1- atoms. There are a spread of K–Si bond distances ranging from 3.41–3.52 Å. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent Si1- atoms. All Li–Si bond lengths are 2.71 Å. There are two inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Li1+, and three Si1- atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si1- site, Si1- is bonded in a 9-coordinate geometry to six equivalent K1+ and three equivalent Si1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Si4 by Materials Project

Li13Si4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and four Si atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–Si bond distances ranging from 2.80–3.03 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to six Li and five Si atoms. There are a spread of Li–Li bond distances ranging from 2.55–2.77 Å. There are a spread of Li–Si bond distances ranging from 2.71–2.93 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.66–2.89 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to one Li and two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Li–Si bond lengths. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three Si atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Li–Si bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Si atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a linear geometry to two equivalent Li and two equivalent Si atoms. Both Li–Si bond lengths are 2.50 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to ten Li and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to twelve Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi2Si by Materials Project

SrLi2Si is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two strontium molecules and two Li2Si clusters. In each Li2Si cluster, Li1+ is bonded in a single-bond geometry to one Si4- atom. The Li–Si bond length is 2.45 Å. Si4- is bonded in a linear geometry to two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLi2Si by Materials Project

BaLi2Si crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) Li–Si bond lengths. Ba2+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing BaSi4 tetrahedra. There are two shorter (3.46 Å) and two longer (3.61 Å) Ba–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSiB by Materials Project

LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Li–Si bond lengths are 2.50 Å. B3+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing BSi4 tetrahedra. All B–Si bond lengths are 2.17 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo2Si by Materials Project

LiCo2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent Co+1.50+ and six equivalent Si4- atoms. All Li–Co bond lengths are 2.37 Å. All Li–Si bond lengths are 2.74 Å. Co+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Co–Si bond lengths are 2.37 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Li1+ and eight equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaSi by Materials Project

LiGaSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Si4- atoms to form distorted LiSi6 octahedra that share corners with six equivalent LiSi6 octahedra, corners with twelve equivalent GaSi4 tetrahedra, edges with twelve equivalent LiSi6 octahedra, and faces with four equivalent GaSi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Si bond lengths are 2.94 Å. Ga3+ is bonded to four equivalent Si4- atoms to form distorted GaSi4 tetrahedra that share corners with twelve equivalent LiSi6 octahedra, corners with twelve equivalent GaSi4 tetrahedra, and faces with four equivalent LiSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ga–Si bond lengths are 2.55 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlSi by Materials Project

LiAlSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent AlSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent AlSi4 tetrahedra. All Li–Si bond lengths are 2.57 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent AlSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All Al–Si bond lengths are 2.57 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2Si by Materials Project

LiCu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent Cu+1.50+ and six equivalent Si4- atoms. All Li–Cu bond lengths are 2.48 Å. All Li–Si bond lengths are 2.86 Å. Cu+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.48 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Li1+ and eight equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaSi by Materials Project

Li2CaSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Ca2+ and four equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing LiCa4Si4 tetrahedra. All Li–Ca bond lengths are 2.84 Å. All Li–Si bond lengths are 2.84 Å. Ca2+ is bonded in a 6-coordinate geometry to eight equivalent Li1+ and six equivalent Si4- atoms. All Ca–Si bond lengths are 3.28 Å. Si4- is bonded in a distorted body-centered cubic geometry to eight equivalent Li1+ and six equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2YbSi by Materials Project

Li2YbSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Yb2+ and four equivalent Si4- atoms to form a mixture of face, edge, and corner-sharing LiYb4Si4 tetrahedra. All Li–Yb bond lengths are 2.83 Å. All Li–Si bond lengths are 2.83 Å. Yb2+ is bonded in a 6-coordinate geometry to eight equivalent Li1+ and six equivalent Si4- atoms. All Yb–Si bond lengths are 3.26 Å. Si4- is bonded in a distorted body-centered cubic geometry to eight equivalent Li1+ and six equivalent Yb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InSi by Materials Project

LiLiInSi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiInSi framework. In the LiInSi framework, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent InSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent InSi4 tetrahedra. All Li–Si bond lengths are 2.88 Å. In2+ is bonded to four equivalent Si4- atoms to form InSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent InSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All In–Si bond lengths are 2.88 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Electrolytes with Improved Safety Developed for High Specific Energy Li-Ion Cells with Si-Based Anodes

A number of electrolyte formulations that have improved safety characteristics have been developed for use with high capacity silicon-based anodes. To improve the compatibility with Si-based anodes, a number of technical approaches have been employed, including: (1) the use of mono-fluoroethylene carbonate (FEC) in conjunction with, or in lieu of, ethylene carbonate (EC), (2) the use of high proportions of fluorinated co-solvents, (3) the use of vinylene carbonate (VC) to stabilize the Si/C electrode, and (4) the use of lithium bis(oxalato)borate (LiBOB) to improve the compatibility of the electrolyte when Si/C electrodes are used in conjunction with high voltage cathodes. Candidate electrolytes were studied in Li/Si-C and Si-C/ Li(MnNiCo)O2 (NMC) coin cells, as well as in larger Si-C/NMC three-electrode cells equipped with lithium reference electrodes. In summary, many electrolytes that contain triphenyl phosphate (TPP), which is used as a flame retardant additive up to concentrations of 15 volume percent, and possess FEC as a co-solvent have been demonstrated to outperform the all-carbonate baseline electrolytes when evaluated in Si-C/ Li(MnNiCo)O2 cells.

Silicon-Based Anode↗
DOE OSTI2020

Materials Data on Li2GaSi by Materials Project

LiLiGaSi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiGaSi framework. In the LiGaSi framework, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent GaSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent GaSi4 tetrahedra. All Li–Si bond lengths are 2.73 Å. Ga2+ is bonded to four equivalent Si4- atoms to form GaSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent GaSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All Ga–Si bond lengths are 2.73 Å. Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SiAu by Materials Project

Li2AuSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AuSi ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to one Au2+ and one Si4- atom. The Li–Au bond length is 2.49 Å. The Li–Si bond length is 2.60 Å. Au2+ is bonded in a linear geometry to two equivalent Li1+ atoms. Si4- is bonded in a linear geometry to two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSiAg2 by Materials Project

LiAg2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Ag+1.50+ and four equivalent Si4- atoms. All Li–Ag bond lengths are 2.74 Å. All Li–Si bond lengths are 3.11 Å. Ag+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Ag–Si bond lengths are 2.74 Å. Si4- is bonded to four equivalent Li1+ and eight equivalent Ag+1.50+ atoms to form a mixture of distorted face and corner-sharing SiLi4Ag8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Si5 by Materials Project

Li22Si5 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.32 Å. All Li–Si bond lengths are 2.85 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.47 Å) and four longer (2.68 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.44 Å) and four longer (2.64 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.49 Å. All Li–Si bond lengths are 2.69 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to eight Li and three equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.66–3.11 Å. All Li–Si bond lengths are 3.02 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.63 Å. There are two shorter (2.69 Å) and one longer (2.93 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a distorted single-bond geometry to one Li and three Si atoms. The Li–Li bond length is 2.55 Å. There are a spread of Li–Si bond distances ranging from 2.69–3.02 Å. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Si atoms. All Li–Si bond lengths are 2.78 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to one Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the eleventh Li site, Li is bonded in a distorted bent 120 degrees geometry to one Li and three Si atoms. The Li–Li bond length is 2.72 Å. There are two shorter (2.64 Å) and one longer (3.02 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and four Si atoms. There are one shorter (2.70 Å) and three longer (2.78 Å) Li–Si bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Li–Si bond distances ranging from 2.77–3.05 Å. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are one shorter (2.72 Å) and three longer (2.99 Å) Li–Si bond lengths. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Li–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eleven Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗