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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAsSe2 by Materials Project

LiAsSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–Se bond distances ranging from 2.73–2.95 Å. As3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and three equivalent As3+ atoms to form a mixture of distorted edge and corner-sharing SeLi2As3 square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of edge and corner-sharing SeLi4As square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAsSe2 by Materials Project

LiAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.75 Å) Li–Se bond lengths. As3+ is bonded to six Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.75 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent As3+ atoms to form a mixture of corner and edge-sharing SeLi2As4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent As3+ atoms to form SeLi4As2 octahedra that share corners with six equivalent SeLi4As2 octahedra and edges with twelve SeLi2As4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAsSe2 by Materials Project

LiAsSe2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Se bond distances ranging from 2.77–2.98 Å. As3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–3.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four equivalent As3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of edge and corner-sharing SeLi4As square pyramids.

36 MATERIALS SCIENCE↗