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DOE OSTI2020

Materials Data on CaCoSi by Materials Project

CaCoSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaCoSi sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ca–Si bond lengths are 3.01 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.31 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(CoSi)2 by Materials Project

Ca(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.06 Å. Co3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.61 Å.

36 MATERIALS SCIENCE↗