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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Demonstration of and future perspective on scaling ultrafast-laser-ablation microstructuring of Li-ion battery electrodes to roll-to-roll production and large-format cells

This work demonstrates integration of an ultrafast laser onto a roll-to-roll machine, the laser structuring of a double-sided, 700 m long roll of graphite battery anode and its subsequent manufacture into 27 Ah prismatic cells. The electrode was ablated with a novel hybrid-microstructure composed of both hexagonally arranged pores for enhanced rate performance and channels for fast electrolyte wetting. Subsequently, this anode and a non-ablated baseline anode are paired with an NMC111 cathode for cell building and electrochemical characterization. Compared to the baseline, laser ablated cells demonstrated a reduction in soaking time of at least 60%, an improvement in fast charge capability with >30% more capacity accepted during 6C charging, and an extension of cycle life of >40% during 0.5C cycling. Further, a perspective is provided on scaling ultrafast laser ablation of battery electrodes to industrial throughputs. Additionally, lessons learned from this pilot-scale demonstration are provided in regards to optical architecture, debris removal, and system control. A techno-economic analysis is used to demonstrate that laser ablation can be integrated into existing electrode manufacturing facilities with only ≈$\$$1.3 per kWh increase (≈2%) in manufacturing cost. Preemptive electrode design for laser ablation is discussed as a further method for enhancing performance. Finally, an analysis of available laser systems and beam-scanning architectures is used to determine design requirements to scale process throughput to a state-of-the-art speed of 50 m min −1 . This analysis demonstrates that laser ablating Li-ion battery electrodes has multiple benefits to manufacturing and battery performance, that the technology already exists to achieve high laser-ablation throughputs, and that integrating ultrafast laser ablation to electrode manufacturing will not create a cost or processing bottleneck.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Li(CuO)2 by Materials Project

LiCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.64 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and four Cu+1.50+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Cu+1.50+ atoms to form edge-sharing OLi3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(TiS2)3 by Materials Project

LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)2 by Materials Project

LiNi2O4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three nickel dihydroxide molecules and one Li2NiO2 cluster. In the Li2NiO2 cluster, Li1+ is bonded in a 1-coordinate geometry to one O2- atom. The Li–O bond length is 1.42 Å. Ni+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.44 Å. O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Ni+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuO)2 by Materials Project

LiCu2O2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu–O bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Cu+1.50+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Cu+1.50+ atoms to form edge-sharing OLi3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuP)2 by Materials Project

LiCu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P2- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.95 Å. Cu+1.50+ is bonded to four equivalent P2- atoms to form CuP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.34 Å. P2- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Cu+1.50+, and one P2- atom. The P–P bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuO)3 by Materials Project

LiCu3O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are four shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLiCu4 square pyramids, corners with five equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form distorted OLiCu4 square pyramids that share corners with four equivalent OLiCu4 square pyramids, corners with four equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLiCu4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiO2)2 by Materials Project

LiNi2O4 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. All Li–O bond lengths are 1.96 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.89 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Co3P2)2 by Materials Project

LiCo6P4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with twelve equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, edges with six equivalent CoP5 trigonal bipyramids, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.67 Å. There are two inequivalent Co+1.83+ sites. In the first Co+1.83+ site, Co+1.83+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent LiP6 pentagonal pyramids, edges with two equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.25 Å) Co–P bond lengths. In the second Co+1.83+ site, Co+1.83+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four equivalent LiP6 pentagonal pyramids, corners with six equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent LiP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are one shorter (2.30 Å) and four longer (2.31 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six Co+1.83+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(RuO2)2 by Materials Project

LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(BH)3 by Materials Project

Li(BH)3 crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and eight litio molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuO)3 by Materials Project

LiCu3O3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.25 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with eight CuO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.04 Å) and one longer (2.37 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with eight CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.03 Å) and one longer (2.24 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two Cu+1.67+ atoms to form distorted OLi4Cu2 octahedra that share corners with four equivalent OLi4Cu2 octahedra, a cornercorner with one OCu5 square pyramid, and edges with eight OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded to five Cu+1.67+ atoms to form distorted OCu5 square pyramids that share corners with five OLi4Cu2 octahedra, corners with four equivalent OCu5 square pyramids, and edges with four equivalent OCu5 square pyramids. The corner-sharing octahedra tilt angles range from 0–83°. In the third O2- site, O2- is bonded to one Li1+ and five Cu+1.67+ atoms to form OLiCu5 octahedra that share corners with four equivalent OLiCu5 octahedra, corners with four equivalent OCu5 square pyramids, and edges with eight OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuO)3 by Materials Project

LiCu3O3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.03 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. O2- is bonded to two equivalent Li1+ and four equivalent Cu+1.67+ atoms to form a mixture of edge and corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to eight S2- atoms. There are two shorter (2.41 Å) and six longer (3.22 Å) Li–S bond lengths. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3Se4)2 by Materials Project

Li1Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.57 Å) and six longer (3.26 Å) Li–Se bond lengths. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(TiS2)2 by Materials Project

LiTi2S4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Li–S bond distances ranging from 2.58–2.69 Å. Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–S bond distances ranging from 2.39–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLi2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ZrS2)2 by Materials Project

LiZr2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Li–S bond lengths are 2.64 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.58 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six S2- atoms to form ZrS6 octahedra that share edges with four equivalent LiS6 octahedra and edges with six ZrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three Zr+3.50+ atoms to form a mixture of edge and corner-sharing SLi2Zr3 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms.

36 MATERIALS SCIENCE↗