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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCaSi2 by Materials Project

LiCaSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.64–2.72 Å. Ca is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.08–3.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Ca, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Ca, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Si3 by Materials Project

LiCa2Si3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.79 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.12 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.14–3.35 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Ca, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Li, five Ca, and two Si 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↗