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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Si by Materials Project

Ca2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CaSi4 tetrahedra. There are three shorter (2.99 Å) and one longer (3.07 Å) Ca–Si bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent Si4- atoms. There are one shorter (3.11 Å) and two longer (3.25 Å) Ca–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to seven Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si by Materials Project

Ca2Si is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CaSi4 tetrahedra. All Ca–Si bond lengths are 3.10 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca2SiCaBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca2Si sheet oriented in the (0, 0, 1) direction and one CaBr2 sheet oriented in the (0, 0, 1) direction. In the Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.92 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In the CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca2SiCaBr2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2Si sheets oriented in the (0, 0, 1) direction and three CaBr2 sheets oriented in the (0, 0, 1) direction. In each Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.90 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In each CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗