Materials Data on CaSi3C4 by Materials Project

Si3CaC4 is lead oxide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four C+3.50- atoms. There are three shorter (2.39 Å) and one longer (2.47 Å) Ca–C bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+3.50- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.96 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C+3.50- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C+3.50- atoms to form corner-sharing SiC4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.93 Å) Si–C bond length. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C+3.50- site, C+3.50- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C+3.50- site, C+3.50- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Si4+ atom. In the fourth C+3.50- site, C+3.50- is bonded to one Ca2+ and three equivalent Si4+ atoms to form corner-sharing CCaSi3 tetrahedra.